 vasp.6.3.1 04May22 (build Jun 07 2022 20:36:11) gamma-only                     
  
 executed on             LinuxIFC date 2023.05.29  05:33:19
 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   =  952.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.63E+46 mass=  -0.592E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

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

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

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

   TIME   =   0.40     timestep for ELM

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


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

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

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



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


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


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


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

  length of vectors
    16.096603103 16.096597231 15.734515530     0.071735704  0.071735730  0.063554547


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


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


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

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

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


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


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


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

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

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


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


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


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


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

    FEWALD:  cpu time      0.0096: real time      0.0096


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


    POTLOK:  cpu time      0.0751: real time      0.0758
    SETDIJ:  cpu time      0.0126: real time      0.0127
     EDDAV:  cpu time      1.8049: real time      1.8175
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8942: real time      1.9076

 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      2.3312: real time      2.3491
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.3319: real time      2.3498

 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      1.9920: real time      2.0059
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.9929: real time      2.0068

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

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

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


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




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


     EDDAV:  cpu time      2.0766: real time      2.0912
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.0775: real time      2.0921

 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      2.1232: real time      2.1394
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      0.0745: real time      0.0749
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2042: real time      2.2208

 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      0.0855: real time      0.0860
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      1.0296: real time      1.0374
    ORTHCH:  cpu time      0.0616: real time      0.0619
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0489: real time      0.0491
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4717: real time      1.4822

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

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

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

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

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


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




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


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2269: real time      0.2285
  RMM-DIIS:  cpu time      1.0772: real time      1.0853
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4999: real time      1.5110

 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   =     93953.96966352   -90656.76994771
  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      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2261: real time      0.2275
  RMM-DIIS:  cpu time      1.0272: real time      1.0341
    ORTHCH:  cpu time      0.0621: real time      0.0625
       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      1.4393: real time      1.4487

 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   =    -11729.00535848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       281.03017963
  PAW double counting   =    118567.34657160  -115289.35946311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3624.49423171
  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      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2329: real time      0.2346
  RMM-DIIS:  cpu time      1.1190: real time      1.1263
    ORTHCH:  cpu time      0.0607: real time      0.0610
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5365: real time      1.5465

 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   =    128028.56030708  -124757.70730830
  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      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      1.0352: real time      1.0424
    ORTHCH:  cpu time      0.0612: real time      0.0615
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4499: real time      1.4595

 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   =    126134.77935440  -122862.70888040
  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      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2214: real time      0.2229
  RMM-DIIS:  cpu time      1.0345: real time      1.0415
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0491: real time      0.0494
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4355: real time      1.4451

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

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

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11770.92978013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.88994970
  PAW double counting   =    127940.04888711  -124668.78445830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3582.12053056
  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      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2210: real time      0.2223
  RMM-DIIS:  cpu time      1.0566: real time      1.0637
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4584: real time      1.4678

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

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

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11787.06234330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.03054406
  PAW double counting   =    127629.46215167  -124357.96438959
  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      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2214: real time      0.2227
  RMM-DIIS:  cpu time      1.0254: real time      1.0333
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0488: real time      0.0489
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4261: real time      1.4364

 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   =    -11804.44966055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38669178
  PAW double counting   =    127654.18852741  -124382.78756453
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3551.20995698
  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      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2225: real time      0.2238
  RMM-DIIS:  cpu time      1.2025: real time      1.2113
    ORTHCH:  cpu time      0.0594: real time      0.0596
       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      1.6082: real time      1.6195

 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   =    -11802.77168066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22160810
  PAW double counting   =    127597.06055644  -124325.60667899
  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      0.0872: real time      0.0881
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2709: real time      0.2723
  RMM-DIIS:  cpu time      1.0880: real time      1.0953
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0491: real time      0.0494
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5654: real time      1.5757

 eigenvalue-minimisations  :  1466
 total energy-change (2. order) : 0.4675006E-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   =    127580.56239959  -124309.09479241
  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      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2224: real time      0.2238
  RMM-DIIS:  cpu time      0.8419: real time      0.8475
    ORTHCH:  cpu time      0.0574: real time      0.0576
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1926: real time      1.2003

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.3053285E-04  (-0.4645307E-04)
 number of electron    1199.9999727 magnetization 
 augmentation part      -31.6755615 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11800.27309511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.98153764
  PAW double counting   =    127561.85396036  -124290.36763035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3555.06790835
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1822.98427209 eV

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


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




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

 Fermi energy:         3.0537853845

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.9262      2.00000
      2     -12.5161      2.00000
      3     -12.5161      2.00000
      4     -12.4132      2.00000
      5     -12.4132      2.00000
      6     -12.4132      2.00000
      7     -12.4131      2.00000
      8     -12.4131      2.00000
      9     -12.4131      2.00000
     10     -12.0276      2.00000
     11     -12.0276      2.00000
     12     -12.0276      2.00000
     13     -12.0276      2.00000
     14     -12.0276      2.00000
     15     -12.0275      2.00000
     16     -12.0275      2.00000
     17     -12.0275      2.00000
     18     -12.0275      2.00000
     19     -12.0275      2.00000
     20     -12.0275      2.00000
     21     -12.0275      2.00000
     22     -11.5075      2.00000
     23     -11.5075      2.00000
     24     -11.5075      2.00000
     25     -11.5075      2.00000
     26     -11.5075      2.00000
     27     -11.5075      2.00000
     28     -11.4555      2.00000
     29     -11.4555      2.00000
     30     -11.1918      2.00000
     31     -11.1918      2.00000
     32     -11.1918      2.00000
     33     -11.1918      2.00000
     34     -11.1918      2.00000
     35     -11.1918      2.00000
     36     -11.1918      2.00000
     37     -11.1918      2.00000
     38     -11.1918      2.00000
     39     -11.1918      2.00000
     40     -11.1918      2.00000
     41     -11.1918      2.00000
     42     -11.1707      2.00000
     43     -11.1707      2.00000
     44     -11.1707      2.00000
     45     -11.1707      2.00000
     46     -11.1707      2.00000
     47     -11.1707      2.00000
     48     -11.0501      2.00000
     49     -11.0501      2.00000
     50     -11.0501      2.00000
     51     -11.0501      2.00000
     52     -11.0501      2.00000
     53     -11.0501      2.00000
     54     -11.0501      2.00000
     55     -11.0501      2.00000
     56     -11.0501      2.00000
     57     -11.0501      2.00000
     58     -11.0501      2.00000
     59     -11.0501      2.00000
     60     -10.9017      2.00000
     61     -10.9017      2.00000
     62     -10.9017      2.00000
     63     -10.9017      2.00000
     64     -10.9017      2.00000
     65     -10.9017      2.00000
     66     -10.9017      2.00000
     67     -10.9017      2.00000
     68     -10.9017      2.00000
     69     -10.9017      2.00000
     70     -10.9017      2.00000
     71     -10.9017      2.00000
     72     -10.6889      2.00000
     73     -10.5294      2.00000
     74     -10.5294      2.00000
     75     -10.5294      2.00000
     76     -10.5294      2.00000
     77     -10.5294      2.00000
     78     -10.5294      2.00000
     79     -10.4425      2.00000
     80     -10.4425      2.00000
     81     -10.4425      2.00000
     82     -10.4425      2.00000
     83     -10.4425      2.00000
     84     -10.4424      2.00000
     85     -10.4424      2.00000
     86     -10.4424      2.00000
     87     -10.4424      2.00000
     88     -10.4424      2.00000
     89     -10.4424      2.00000
     90     -10.4424      2.00000
     91     -10.3828      2.00000
     92     -10.3828      2.00000
     93     -10.3828      2.00000
     94     -10.3828      2.00000
     95     -10.3827      2.00000
     96     -10.3827      2.00000
     97     -10.3827      2.00000
     98     -10.3827      2.00000
     99     -10.3827      2.00000
    100     -10.3827      2.00000
    101     -10.3827      2.00000
    102     -10.3827      2.00000
    103     -10.3726      2.00000
    104     -10.3726      2.00000
    105     -10.3726      2.00000
    106     -10.3726      2.00000
    107     -10.3725      2.00000
    108     -10.3725      2.00000
    109     -10.2988      2.00000
    110     -10.2987      2.00000
    111     -10.2987      2.00000
    112     -10.2987      2.00000
    113     -10.2987      2.00000
    114     -10.2987      2.00000
    115     -10.2987      2.00000
    116     -10.2987      2.00000
    117     -10.2987      2.00000
    118     -10.2987      2.00000
    119     -10.2987      2.00000
    120     -10.2987      2.00000
    121     -10.1111      2.00000
    122     -10.1111      2.00000
    123     -10.1111      2.00000
    124     -10.1111      2.00000
    125     -10.1111      2.00000
    126     -10.1111      2.00000
    127     -10.1111      2.00000
    128     -10.1111      2.00000
    129     -10.1111      2.00000
    130     -10.1111      2.00000
    131     -10.1111      2.00000
    132     -10.1111      2.00000
    133      -9.9948      2.00000
    134      -9.9947      2.00000
    135      -9.9947      2.00000
    136      -9.9947      2.00000
    137      -9.9947      2.00000
    138      -9.9947      2.00000
    139      -9.9820      2.00000
    140      -9.9820      2.00000
    141      -9.9820      2.00000
    142      -9.9820      2.00000
    143      -9.9820      2.00000
    144      -9.9820      2.00000
    145      -9.9610      2.00000
    146      -9.9610      2.00000
    147      -9.9610      2.00000
    148      -9.9610      2.00000
    149      -9.9610      2.00000
    150      -9.9610      2.00000
    151      -4.0553      2.00000
    152      -3.5352      2.00000
    153      -3.5352      2.00000
    154      -3.5351      2.00000
    155      -3.5351      2.00000
    156      -3.5351      2.00000
    157      -3.5351      2.00000
    158      -3.4939      2.00000
    159      -3.4939      2.00000
    160      -3.4939      2.00000
    161      -3.4939      2.00000
    162      -3.4939      2.00000
    163      -3.4939      2.00000
    164      -3.4939      2.00000
    165      -3.4939      2.00000
    166      -3.4939      2.00000
    167      -3.4939      2.00000
    168      -3.4939      2.00000
    169      -3.4939      2.00000
    170      -3.4632      2.00000
    171      -3.4632      2.00000
    172      -3.4632      2.00000
    173      -3.4632      2.00000
    174      -3.4632      2.00000
    175      -3.4632      2.00000
    176      -3.4632      2.00000
    177      -3.4632      2.00000
    178      -3.4632      2.00000
    179      -3.4632      2.00000
    180      -3.4632      2.00000
    181      -3.4632      2.00000
    182      -3.2786      2.00000
    183      -3.2785      2.00000
    184      -3.2785      2.00000
    185      -3.2785      2.00000
    186      -3.2785      2.00000
    187      -3.2785      2.00000
    188      -3.1282      2.00000
    189      -3.1282      2.00000
    190      -3.1282      2.00000
    191      -3.1282      2.00000
    192      -3.1282      2.00000
    193      -3.1282      2.00000
    194      -3.0780      2.00000
    195      -3.0780      2.00000
    196      -3.0780      2.00000
    197      -3.0780      2.00000
    198      -3.0780      2.00000
    199      -3.0780      2.00000
    200      -3.0780      2.00000
    201      -3.0780      2.00000
    202      -3.0780      2.00000
    203      -3.0780      2.00000
    204      -3.0780      2.00000
    205      -3.0780      2.00000
    206      -2.8645      2.00000
    207      -2.8645      2.00000
    208      -2.8645      2.00000
    209      -2.8645      2.00000
    210      -2.8645      2.00000
    211      -2.8645      2.00000
    212      -2.8493      2.00000
    213      -2.8493      2.00000
    214      -2.8493      2.00000
    215      -2.8493      2.00000
    216      -2.8493      2.00000
    217      -2.8493      2.00000
    218      -2.8493      2.00000
    219      -2.8493      2.00000
    220      -2.8493      2.00000
    221      -2.8493      2.00000
    222      -2.8493      2.00000
    223      -2.8493      2.00000
    224      -2.8261      2.00000
    225      -2.8261      2.00000
    226      -2.8261      2.00000
    227      -2.8261      2.00000
    228      -2.8261      2.00000
    229      -2.8261      2.00000
    230      -2.8261      2.00000
    231      -2.8261      2.00000
    232      -2.8261      2.00000
    233      -2.8261      2.00000
    234      -2.8261      2.00000
    235      -2.8261      2.00000
    236      -2.5453      2.00000
    237      -2.5453      2.00000
    238      -2.4068      2.00000
    239      -2.4068      2.00000
    240      -2.4068      2.00000
    241      -2.4068      2.00000
    242      -2.4068      2.00000
    243      -2.4068      2.00000
    244      -2.4068      2.00000
    245      -2.4068      2.00000
    246      -2.4068      2.00000
    247      -2.4068      2.00000
    248      -2.4068      2.00000
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    250      -2.3062      2.00000
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    252      -2.3062      2.00000
    253      -2.3062      2.00000
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    255      -2.3062      2.00000
    256      -2.1327      2.00000
    257      -2.1327      2.00000
    258      -2.1327      2.00000
    259      -2.1327      2.00000
    260      -2.1327      2.00000
    261      -2.1327      2.00000
    262      -2.1223      2.00000
    263      -2.1223      2.00000
    264      -2.1223      2.00000
    265      -2.1223      2.00000
    266      -2.1223      2.00000
    267      -2.1223      2.00000
    268      -2.1223      2.00000
    269      -2.1223      2.00000
    270      -2.1223      2.00000
    271      -2.1223      2.00000
    272      -2.1223      2.00000
    273      -2.1223      2.00000
    274      -1.5895      2.00000
    275      -1.5895      2.00000
    276      -1.5895      2.00000
    277      -1.5895      2.00000
    278      -1.5895      2.00000
    279      -1.5895      2.00000
    280      -1.5144      2.00000
    281      -1.5144      2.00000
    282      -1.5144      2.00000
    283      -1.5144      2.00000
    284      -1.5144      2.00000
    285      -1.5144      2.00000
    286      -1.4797      2.00000
    287      -1.4797      2.00000
    288      -1.4797      2.00000
    289      -1.4797      2.00000
    290      -1.4797      2.00000
    291      -1.4797      2.00000
    292      -1.4531      2.00000
    293      -1.4531      2.00000
    294      -1.4531      2.00000
    295      -1.4531      2.00000
    296      -1.4531      2.00000
    297      -1.4531      2.00000
    298      -1.1203      2.00000
    299      -1.1203      2.00000
    300      -1.1203      2.00000
    301      -1.1203      2.00000
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    303      -1.1203      2.00000
    304      -1.1203      2.00000
    305      -1.1203      2.00000
    306      -1.1203      2.00000
    307      -1.1203      2.00000
    308      -1.1203      2.00000
    309      -1.1203      2.00000
    310      -0.6497      2.00000
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    316      -0.5879      2.00000
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    537       1.6301      2.00000
    538       1.6301      2.00000
    539       1.6301      2.00000
    540       1.6301      2.00000
    541       1.6301      2.00000
    542       1.6301      2.00000
    543       1.6301      2.00000
    544       1.6301      2.00000
    545       1.6301      2.00000
    546       1.6869      2.00000
    547       1.6869      2.00000
    548       1.6869      2.00000
    549       1.6869      2.00000
    550       1.6869      2.00000
    551       1.6869      2.00000
    552       1.6869      2.00000
    553       1.6869      2.00000
    554       1.6869      2.00000
    555       1.6869      2.00000
    556       1.6869      2.00000
    557       1.6869      2.00000
    558       1.7612      2.00000
    559       1.7612      2.00000
    560       1.8906      2.00000
    561       1.8906      2.00000
    562       1.8906      2.00000
    563       1.8906      2.00000
    564       1.8906      2.00000
    565       1.8906      2.00000
    566       1.9981      2.00000
    567       1.9981      2.00000
    568       1.9981      2.00000
    569       1.9981      2.00000
    570       2.0637      2.00000
    571       2.0637      2.00000
    572       2.0637      2.00000
    573       2.0637      2.00000
    574       2.0637      2.00000
    575       2.0637      2.00000
    576       2.0637      2.00000
    577       2.0637      2.00000
    578       2.0637      2.00000
    579       2.0638      2.00000
    580       2.0638      2.00000
    581       2.0638      2.00000
    582       2.3156      2.00000
    583       2.3156      2.00000
    584       2.3156      2.00000
    585       2.3156      2.00000
    586       2.3156      2.00000
    587       2.3156      2.00000
    588       2.4261      2.00000
    589       2.4261      2.00000
    590       2.4261      2.00000
    591       2.4261      2.00000
    592       2.4261      2.00000
    593       2.4261      2.00000
    594       2.4940      2.00000
    595       2.4940      2.00000
    596       2.4940      2.00000
    597       2.4940      2.00000
    598       2.7213      2.00000
    599       2.7500      2.00000
    600       2.7500      2.00000
    601       4.5205      0.00000
    602       6.2259      0.00000
    603       6.2259      0.00000
    604       6.4322      0.00000
    605       6.4322      0.00000
    606       6.4322      0.00000
    607       6.4322      0.00000
    608       6.4323      0.00000
    609       6.4323      0.00000
    610       6.8950      0.00000
    611       6.9399      0.00000
    612       6.9400      0.00000
    613       6.9401      0.00000
    614       6.9401      0.00000
    615       6.9402      0.00000
    616       6.9401      0.00000
    617       6.9402      0.00000
    618       6.9402      0.00000
    619       6.9402      0.00000
    620       6.9402      0.00000
    621       6.9403      0.00000
    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
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    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
    676       8.0738      0.00000
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    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
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    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      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5889: real time      0.5920
    FORCOR:  cpu time      0.1005: real time      0.1008
    FORHAR:  cpu time      0.0501: real time      0.0509
    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      0.0945: real time      0.0952


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005230    0.002500
  FORCE total and by dimension    0.043305    0.005222
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0025: real time      0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1822.984272  see above
  kinetic energy EKIN   =        36.794735
  kin. lattice  EKIN_LAT=         0.000000  (temperature  952.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.189537 eV

  maximum distance moved by ions :      0.57E-02

    WAVPRE:  cpu time      0.0656: real time      0.0693
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135687.58 KBytes
  max/ min on nodes  :       7005.24       4278.25

    ORTHCH:  cpu time      0.2275: real time      0.2288
     LOOP+:  cpu time     27.8368: real time     28.0354


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


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      1.9855: real time      1.9984
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1079: real time      2.1215

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) : 0.9669102E-01  (-0.1437614E+00)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6672241 magnetization 

  free energy =  -0.182288755054E+04  energy without entropy=  -0.182288755054E+04


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




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


    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      1.0324: real time      1.0394
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4406: real time      1.4501

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2824363E-02  (-0.8525348E-02)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6706410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1864
  1.1864

  free energy =  -0.182289037490E+04  energy without entropy=  -0.182289037490E+04


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




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


    POTLOK:  cpu time      0.0605: real time      0.0609
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2238: real time      0.2259
  RMM-DIIS:  cpu time      1.0963: real time      1.1043
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0489: real time      0.0491
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4993: real time      1.5104

 eigenvalue-minimisations  :  1618
 total energy-change (2. order) : 0.1225976E-02  (-0.1306560E-02)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6725617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6519
  1.0770  2.2267

  free energy =  -0.182288914892E+04  energy without entropy=  -0.182288914892E+04


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




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


    POTLOK:  cpu time      0.0916: real time      0.0921
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2224: real time      0.2237
  RMM-DIIS:  cpu time      1.0327: real time      1.0400
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4680: real time      1.4778

 eigenvalue-minimisations  :  1484
 total energy-change (2. order) : 0.4461821E-03  (-0.4721429E-03)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6727956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3951
  2.1047  1.0403  1.0403

  free energy =  -0.182288870274E+04  energy without entropy=  -0.182288870274E+04


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




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


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2238: real time      0.2252
  RMM-DIIS:  cpu time      0.9525: real time      0.9593
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3555: real time      1.3648

 eigenvalue-minimisations  :  1303
 total energy-change (2. order) : 0.1937408E-04  (-0.1057917E-03)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6730575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4956
  2.5042  1.4498  1.0142  1.0142

  free energy =  -0.182288868337E+04  energy without entropy=  -0.182288868337E+04


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




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


    POTLOK:  cpu time      0.0607: real time      0.0611
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2222: real time      0.2235
  RMM-DIIS:  cpu time      0.7573: real time      0.7678
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1085: real time      1.1211

 eigenvalue-minimisations  :  1039
 total energy-change (2. order) :-0.1937669E-04  (-0.3003654E-04)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6730575 magnetization 

  free energy =  -0.182288870274E+04  energy without entropy=  -0.182288870274E+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      0.5781: real time      0.5814
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1822.88870274 eV

  energy  without entropy=    -1822.88870274  energy(sigma->0) =    -1822.88870274
 
 d Force =-0.9226773E-01[-0.185E+00, 0.304E-03]  d Energy =-0.9556934E-01 0.330E-02
 d Force =-0.2637224E+00[-0.547E+00, 0.195E-01]  d Ewald  =-0.2733278E+00 0.961E-02


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


    POTLOK:  cpu time      0.0804: real time      0.0889


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     1.842599    0.126126
  FORCE total and by dimension    2.184566    1.647286
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0041: real time      0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1822.888703  see above
  kinetic energy EKIN   =        36.702623
  kin. lattice  EKIN_LAT=         0.000000  (temperature  949.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.186080 eV

  maximum distance moved by ions :      0.56E-02

 Prediction of Wavefunctions ALPHA= 0.997 BETA= 0.000
    WAVPRE:  cpu time      0.1864: real time      0.2330
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135695.46 KBytes
  max/ min on nodes  :       7004.70       4281.42

    ORTHCH:  cpu time      0.2234: real time      0.2246
     LOOP+:  cpu time     10.3171: real time     10.4508


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


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      1.9981: real time      2.0109
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.1233: real time      2.1369

 eigenvalue-minimisations  :  1716
 total energy-change (2. order) : 0.3488213E+00  (-0.2502883E-01)
 number of electron    1199.9999724 magnetization 
 augmentation part      -31.6721179 magnetization 

  free energy =  -0.182253986204E+04  energy without entropy=  -0.182253986204E+04


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




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


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2398: real time      0.2413
  RMM-DIIS:  cpu time      1.0354: real time      1.0431
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4544: real time      1.4645

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7837898E-01  (-0.7898183E-01)
 number of electron    1199.9999724 magnetization 
 augmentation part      -31.6759836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8637
  0.8637

  free energy =  -0.182261824102E+04  energy without entropy=  -0.182261824102E+04


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




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


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2219: real time      0.2234
  RMM-DIIS:  cpu time      1.0449: real time      1.0520
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4451: real time      1.4547

 eigenvalue-minimisations  :  1538
 total energy-change (2. order) :-0.8462398E-02  (-0.6838422E-02)
 number of electron    1199.9999724 magnetization 
 augmentation part      -31.6748777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1156
  1.1156  1.1156

  free energy =  -0.182262670342E+04  energy without entropy=  -0.182262670342E+04


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




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


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2224: real time      0.2238
  RMM-DIIS:  cpu time      1.0500: real time      1.0575
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4535: real time      1.4633

 eigenvalue-minimisations  :  1503
 total energy-change (2. order) :-0.9199182E-03  (-0.8828229E-03)
 number of electron    1199.9999724 magnetization 
 augmentation part      -31.6760962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3928
  0.8364  1.6710  1.6710

  free energy =  -0.182262762334E+04  energy without entropy=  -0.182262762334E+04


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




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


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2213: real time      0.2226
  RMM-DIIS:  cpu time      0.7819: real time      0.7874
    ORTHCH:  cpu time      0.0694: real time      0.0697
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.0528: real time      0.0530
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2017: real time      1.2096

 eigenvalue-minimisations  :  1106
 total energy-change (2. order) :-0.1595903E-03  (-0.1499642E-03)
 number of electron    1199.9999724 magnetization 
 augmentation part      -31.6774473 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4159
  2.1635  0.9713  1.2645  1.2645

  free energy =  -0.182262778293E+04  energy without entropy=  -0.182262778293E+04


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




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


    POTLOK:  cpu time      0.0879: real time      0.0884
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2557: real time      0.2572
  RMM-DIIS:  cpu time      0.7237: real time      0.7286
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1359: real time      1.1429

 eigenvalue-minimisations  :   983
 total energy-change (2. order) :-0.3247120E-04  (-0.2943171E-04)
 number of electron    1199.9999724 magnetization 
 augmentation part      -31.6774473 magnetization 

  free energy =  -0.182262781540E+04  energy without entropy=  -0.182262781540E+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      0.5815: real time      0.5852
    FORCOR:  cpu time      0.1001: real time      0.1004
    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  =     -1822.62781540 eV

  energy  without entropy=    -1822.62781540  energy(sigma->0) =    -1822.62781540
 
 d Force =-0.2590010E+00[-0.334E+00,-0.184E+00]  d Energy =-0.2608873E+00 0.189E-02
 d Force =-0.7667377E+00[-0.991E+00,-0.542E+00]  d Ewald  =-0.7752577E+00 0.852E-02


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


    POTLOK:  cpu time      0.0794: 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     3.447162    0.238960
  FORCE total and by dimension    4.138901    2.916087
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0032: real time      0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1822.627815  see above
  kinetic energy EKIN   =        36.444038
  kin. lattice  EKIN_LAT=         0.000000  (temperature  942.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.183777 eV

  maximum distance moved by ions :      0.56E-02

 Prediction of Wavefunctions ALPHA= 3.064 BETA=-2.063
    WAVPRE:  cpu time      0.1876: real time      0.2206
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135696.16 KBytes
  max/ min on nodes  :       7003.41       4282.11

    ORTHCH:  cpu time      0.2250: real time      0.2262
     LOOP+:  cpu time     10.1551: real time     10.2564


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


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      1.8299: real time      1.8426
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.9538: real time      1.9673

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.4014160E+00  (-0.2121352E-01)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.6713275 magnetization 

  free energy =  -0.182222636692E+04  energy without entropy=  -0.182222636692E+04


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




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


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2284: real time      0.2297
  RMM-DIIS:  cpu time      1.0282: real time      1.0357
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4377: real time      1.4475

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.6172034E-02  (-0.6721570E-02)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.6794296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8144
  0.8144

  free energy =  -0.182223253896E+04  energy without entropy=  -0.182223253896E+04


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




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


    POTLOK:  cpu time      0.0582: real time      0.0586
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2245: real time      0.2258
  RMM-DIIS:  cpu time      1.1582: real time      1.1662
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5606: real time      1.5708

 eigenvalue-minimisations  :  1700
 total energy-change (2. order) :-0.9236357E-03  (-0.1006625E-02)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.6853961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3253
  1.3253  1.3253

  free energy =  -0.182223346259E+04  energy without entropy=  -0.182223346259E+04


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




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


    POTLOK:  cpu time      0.0849: real time      0.0896
    SETDIJ:  cpu time      0.0188: real time      0.0188
    EDDIAG:  cpu time      0.2227: real time      0.2240
  RMM-DIIS:  cpu time      1.0949: real time      1.1033
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5305: real time      1.5455

 eigenvalue-minimisations  :  1422
 total energy-change (2. order) :-0.8025095E-04  (-0.2960803E-03)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.6822016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2319
  1.9840  1.0680  0.6439

  free energy =  -0.182223354284E+04  energy without entropy=  -0.182223354284E+04


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




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


    POTLOK:  cpu time      0.0680: real time      0.0684
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2251: real time      0.2264
  RMM-DIIS:  cpu time      0.7856: real time      0.7910
    ORTHCH:  cpu time      0.0550: real time      0.0552
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.1468: real time      1.1543

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.3672707E-04  (-0.5778414E-04)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.6822016 magnetization 

  free energy =  -0.182223357957E+04  energy without entropy=  -0.182223357957E+04


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




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


    CHARGE:  cpu time      0.0488: real time      0.0491
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5818: real time      0.5849
    FORCOR:  cpu time      0.1002: real time      0.1007
    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  =     -1822.23357957 eV

  energy  without entropy=    -1822.23357957  energy(sigma->0) =    -1822.23357957
 
 d Force =-0.3926063E+00[-0.455E+00,-0.330E+00]  d Energy =-0.3942358E+00 0.163E-02
 d Force =-0.1144890E+01[-0.131E+01,-0.975E+00]  d Ewald  =-0.1152277E+01 0.739E-02


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


    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     4.990320    0.351627
  FORCE total and by dimension    6.090355    3.914604
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0033: real time      0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1822.233580  see above
  kinetic energy EKIN   =        36.052148
  kin. lattice  EKIN_LAT=         0.000000  (temperature  932.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.181431 eV

  maximum distance moved by ions :      0.56E-02

 Prediction of Wavefunctions ALPHA= 2.602 BETA=-1.601
    WAVPRE:  cpu time      0.1925: real time      0.2025
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135702.00 KBytes
  max/ min on nodes  :       7003.09       4282.77

    ORTHCH:  cpu time      0.2224: real time      0.2237
     LOOP+:  cpu time      8.9719: real time      9.0490


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


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      1.9392: real time      1.9519
       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      2.0623: real time      2.0758

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.5034573E+00  (-0.7381650E-02)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.6860707 magnetization 

  free energy =  -0.182173008551E+04  energy without entropy=  -0.182173008551E+04


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




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


    POTLOK:  cpu time      0.0611: real time      0.0623
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2262: real time      0.2275
  RMM-DIIS:  cpu time      1.0301: real time      1.0372
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0500: real time      0.0504
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4366: real time      1.4470

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4151471E-02  (-0.4318308E-02)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.6912248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6946
  0.6946

  free energy =  -0.182173423698E+04  energy without entropy=  -0.182173423698E+04


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




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


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2849: real time      0.2864
  RMM-DIIS:  cpu time      1.1419: real time      1.1503
    ORTHCH:  cpu time      0.0553: real time      0.0555
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6067: real time      1.6176

 eigenvalue-minimisations  :  1649
 total energy-change (2. order) :-0.4863055E-03  (-0.6064057E-03)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.6942211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2383
  1.2383  1.2383

  free energy =  -0.182173472328E+04  energy without entropy=  -0.182173472328E+04


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




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


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2233: real time      0.2246
  RMM-DIIS:  cpu time      0.9720: real time      0.9797
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3757: real time      1.3858

 eigenvalue-minimisations  :  1349
 total energy-change (2. order) : 0.7004099E-05  (-0.2054150E-03)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.6915068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1258
  1.3927  1.3927  0.5920

  free energy =  -0.182173471628E+04  energy without entropy=  -0.182173471628E+04


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




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


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2253: real time      0.2267
  RMM-DIIS:  cpu time      0.7804: real time      0.7859
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1331: real time      1.1408

 eigenvalue-minimisations  :  1071
 total energy-change (2. order) :-0.4926273E-04  (-0.4776652E-04)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.6915068 magnetization 

  free energy =  -0.182173476554E+04  energy without entropy=  -0.182173476554E+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      0.5799: real time      0.5832
    FORCOR:  cpu time      0.1006: real time      0.1010
    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  =     -1821.73476554 eV

  energy  without entropy=    -1821.73476554  energy(sigma->0) =    -1821.73476554
 
 d Force =-0.4971175E+00[-0.549E+00,-0.445E+00]  d Energy =-0.4988140E+00 0.170E-02
 d Force =-0.1401867E+01[-0.152E+01,-0.128E+01]  d Ewald  =-0.1408070E+01 0.620E-02


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


    POTLOK:  cpu time      0.0766: real time      0.0770


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.554039    0.468764
  FORCE total and by dimension    8.119238    4.706015
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1821.734766  see above
  kinetic energy EKIN   =        35.556120
  kin. lattice  EKIN_LAT=         0.000000  (temperature  919.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.178645 eV

  maximum distance moved by ions :      0.55E-02

 Prediction of Wavefunctions ALPHA= 2.422 BETA=-1.421
    WAVPRE:  cpu time      0.1845: real time      0.2324
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135713.93 KBytes
  max/ min on nodes  :       7001.34       4282.18

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.9457: real time      9.0560


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


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      1.8473: real time      1.8598
       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      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9714: real time      1.9849

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.5759217E+00  (-0.6302302E-02)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7012643 magnetization 

  free energy =  -0.182115879461E+04  energy without entropy=  -0.182115879461E+04


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




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


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      1.0556: real time      1.0655
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4630: real time      1.4754

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3146015E-02  (-0.3234484E-02)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7011084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8260
  0.8260

  free energy =  -0.182116194062E+04  energy without entropy=  -0.182116194062E+04


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




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


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.2794: real time      0.2812
  RMM-DIIS:  cpu time      1.1090: real time      1.1175
    ORTHCH:  cpu time      0.0565: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5677: real time      1.5796

 eigenvalue-minimisations  :  1625
 total energy-change (2. order) :-0.5693908E-03  (-0.5208770E-03)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7015286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1420
  1.1420  1.1420

  free energy =  -0.182116251001E+04  energy without entropy=  -0.182116251001E+04


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




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


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2236: real time      0.2249
  RMM-DIIS:  cpu time      0.8357: real time      0.8412
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1863: real time      1.1940

 eigenvalue-minimisations  :  1174
 total energy-change (2. order) :-0.6674990E-04  (-0.8690427E-04)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7015286 magnetization 

  free energy =  -0.182116257676E+04  energy without entropy=  -0.182116257676E+04


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




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


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5792: real time      0.5827
    FORCOR:  cpu time      0.1000: 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  =     -1821.16257676 eV

  energy  without entropy=    -1821.16257676  energy(sigma->0) =    -1821.16257676
 
 d Force =-0.5707924E+00[-0.611E+00,-0.530E+00]  d Energy =-0.5721888E+00 0.140E-02
 d Force =-0.1544134E+01[-0.162E+01,-0.147E+01]  d Ewald  =-0.1549007E+01 0.487E-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     8.109597    0.585979
  FORCE total and by dimension   10.149446    6.022622
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1821.162577  see above
  kinetic energy EKIN   =        34.986754
  kin. lattice  EKIN_LAT=         0.000000  (temperature  905.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.175822 eV

  maximum distance moved by ions :      0.55E-02

 Prediction of Wavefunctions ALPHA= 2.300 BETA=-1.300
    WAVPRE:  cpu time      0.1924: real time      0.1987
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135710.18 KBytes
  max/ min on nodes  :       6997.95       4282.27

    ORTHCH:  cpu time      0.2237: real time      0.2249
     LOOP+:  cpu time      7.5239: real time      7.5857


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


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      1.9529: real time      1.9664
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.0774: real time      2.0917

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.6134905E+00  (-0.5084769E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7096566 magnetization 

  free energy =  -0.182054901949E+04  energy without entropy=  -0.182054901949E+04


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




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


    POTLOK:  cpu time      0.0580: real time      0.0584
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2283: real time      0.2300
  RMM-DIIS:  cpu time      1.0319: real time      1.0396
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4380: real time      1.4485

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2512134E-02  (-0.2881468E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7115815 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8958
  0.8958

  free energy =  -0.182055153163E+04  energy without entropy=  -0.182055153163E+04


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




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


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2248: real time      0.2262
  RMM-DIIS:  cpu time      1.1049: real time      1.1130
    ORTHCH:  cpu time      0.0546: real time      0.0549
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0496: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5084: real time      1.5192

 eigenvalue-minimisations  :  1607
 total energy-change (2. order) :-0.5219146E-03  (-0.4469361E-03)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7131121 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1203
  1.1203  1.1203

  free energy =  -0.182055205354E+04  energy without entropy=  -0.182055205354E+04


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




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


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2223: real time      0.2239
  RMM-DIIS:  cpu time      0.8186: real time      0.8247
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1682: real time      1.1766

 eigenvalue-minimisations  :  1148
 total energy-change (2. order) :-0.7520445E-04  (-0.7696371E-04)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7131121 magnetization 

  free energy =  -0.182055212874E+04  energy without entropy=  -0.182055212874E+04


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




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


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5803: real time      0.5841
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0492: 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  =     -1820.55212874 eV

  energy  without entropy=    -1820.55212874  energy(sigma->0) =    -1820.55212874
 
 d Force =-0.6094162E+00[-0.638E+00,-0.581E+00]  d Energy =-0.6104480E+00 0.103E-02
 d Force =-0.1583823E+01[-0.163E+01,-0.154E+01]  d Ewald  =-0.1587098E+01 0.328E-02


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


    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     9.556620    0.693819
  FORCE total and by dimension   12.017292    7.426222
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1820.552129  see above
  kinetic energy EKIN   =        34.378896
  kin. lattice  EKIN_LAT=         0.000000  (temperature  889.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.173233 eV

  maximum distance moved by ions :      0.54E-02

 Prediction of Wavefunctions ALPHA= 2.203 BETA=-1.202
    WAVPRE:  cpu time      0.1833: real time      0.2398
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135707.62 KBytes
  max/ min on nodes  :       6996.11       4282.51

    ORTHCH:  cpu time      0.2240: real time      0.2252
     LOOP+:  cpu time      7.5203: real time      7.6309


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


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      1.9069: real time      1.9199
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0318: real time      2.0456

 eigenvalue-minimisations  :  1716
 total energy-change (2. order) : 0.6162372E+00  (-0.4100221E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7215234 magnetization 

  free energy =  -0.181993581634E+04  energy without entropy=  -0.181993581634E+04


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




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


    POTLOK:  cpu time      0.0877: real time      0.0893
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2610: real time      0.2626
  RMM-DIIS:  cpu time      1.0997: real time      1.1067
    ORTHCH:  cpu time      0.0558: real time      0.0560
       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      1.5680: real time      1.5788

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.2815829E-02  (-0.2815430E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7231052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8243
  0.8243

  free energy =  -0.181993863217E+04  energy without entropy=  -0.181993863217E+04


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




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


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2244: real time      0.2259
  RMM-DIIS:  cpu time      1.1117: real time      1.1198
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5138: real time      1.5243

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4843886E-03  (-0.4536321E-03)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7247387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8571
  0.8571  0.8571

  free energy =  -0.181993911656E+04  energy without entropy=  -0.181993911656E+04


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




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


    POTLOK:  cpu time      0.0579: real time      0.0584
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2246: real time      0.2259
  RMM-DIIS:  cpu time      0.8048: real time      0.8103
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1556: real time      1.1633

 eigenvalue-minimisations  :  1129
 total energy-change (2. order) :-0.4672485E-04  (-0.7692977E-04)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7247387 magnetization 

  free energy =  -0.181993916328E+04  energy without entropy=  -0.181993916328E+04


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




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


    CHARGE:  cpu time      0.0490: real time      0.0492
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6036: real time      0.6070
    FORCOR:  cpu time      0.1078: real time      0.1082
    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  =     -1819.93916328 eV

  energy  without entropy=    -1819.93916328  energy(sigma->0) =    -1819.93916328
 
 d Force =-0.6123280E+00[-0.630E+00,-0.595E+00]  d Energy =-0.6129655E+00 0.637E-03
 d Force =-0.1544088E+01[-0.157E+01,-0.152E+01]  d Ewald  =-0.1545439E+01 0.135E-02


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


    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    10.733394    0.779610
  FORCE total and by dimension   13.503236    8.563303
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1819.939163  see above
  kinetic energy EKIN   =        33.767883
  kin. lattice  EKIN_LAT=         0.000000  (temperature  873.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171281 eV

  maximum distance moved by ions :      0.53E-02

 Prediction of Wavefunctions ALPHA= 2.117 BETA=-1.117
    WAVPRE:  cpu time      0.1932: real time      0.1988
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135713.69 KBytes
  max/ min on nodes  :       6993.98       4282.97

    ORTHCH:  cpu time      0.2222: real time      0.2236
     LOOP+:  cpu time      7.6350: real time      7.6922


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


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      1.8531: real time      1.8660
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9774: real time      1.9911

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.5909232E+00  (-0.3453309E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7352015 magnetization 

  free energy =  -0.181934819340E+04  energy without entropy=  -0.181934819340E+04


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




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


    POTLOK:  cpu time      0.0596: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      1.0242: real time      1.0317
    ORTHCH:  cpu time      0.0559: real time      0.0563
       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      1.4330: real time      1.4436

 eigenvalue-minimisations  :  1508
 total energy-change (2. order) :-0.2513997E-02  (-0.2411135E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7353961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7319
  0.7319

  free energy =  -0.181935070739E+04  energy without entropy=  -0.181935070739E+04


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




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


    POTLOK:  cpu time      0.0872: real time      0.0877
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2228: real time      0.2242
  RMM-DIIS:  cpu time      1.0871: real time      1.0948
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5157: real time      1.5258

 eigenvalue-minimisations  :  1599
 total energy-change (2. order) :-0.4431888E-03  (-0.3771834E-03)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7358259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0105
  1.0105  1.0105

  free energy =  -0.181935115058E+04  energy without entropy=  -0.181935115058E+04


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




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


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.2267: real time      0.2280
  RMM-DIIS:  cpu time      0.7775: real time      0.7829
    ORTHCH:  cpu time      0.0550: real time      0.0552
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1304: real time      1.1379

 eigenvalue-minimisations  :  1091
 total energy-change (2. order) :-0.7716900E-04  (-0.6171129E-04)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7358259 magnetization 

  free energy =  -0.181935122775E+04  energy without entropy=  -0.181935122775E+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      0.5801: real time      0.5835
    FORCOR:  cpu time      0.1012: 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  =     -1819.35122775 eV

  energy  without entropy=    -1819.35122775  energy(sigma->0) =    -1819.35122775
 
 d Force =-0.5879182E+00[-0.600E+00,-0.576E+00]  d Energy =-0.5879355E+00 0.174E-04
 d Force =-0.1462906E+01[-0.148E+01,-0.144E+01]  d Ewald  =-0.1462108E+01-0.798E-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    11.544989    0.835558
  FORCE total and by dimension   14.472297    9.327565
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1819.351228  see above
  kinetic energy EKIN   =        33.180675
  kin. lattice  EKIN_LAT=         0.000000  (temperature  858.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170553 eV

  maximum distance moved by ions :      0.52E-02

 Prediction of Wavefunctions ALPHA= 2.039 BETA=-1.040
    WAVPRE:  cpu time      0.1905: real time      0.2009
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135718.85 KBytes
  max/ min on nodes  :       6993.51       4283.42

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      7.3928: real time      7.4570


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


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      1.9166: real time      1.9300
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0609: real time      0.0616
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0516: real time      2.0663

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.5554110E+00  (-0.3773258E-02)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.7451603 magnetization 

  free energy =  -0.181879573954E+04  energy without entropy=  -0.181879573954E+04


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




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


    POTLOK:  cpu time      0.0878: real time      0.0884
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      1.0563: real time      1.0637
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4960: real time      1.5061

 eigenvalue-minimisations  :  1509
 total energy-change (2. order) :-0.2859912E-02  (-0.2948349E-02)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.7462190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9517
  0.9517

  free energy =  -0.181879859945E+04  energy without entropy=  -0.181879859945E+04


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




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


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2397: real time      0.2411
  RMM-DIIS:  cpu time      1.1133: real time      1.1219
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5318: real time      1.5429

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5353625E-03  (-0.4819166E-03)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.7476278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0111
  1.0111  1.0111

  free energy =  -0.181879913482E+04  energy without entropy=  -0.181879913482E+04


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




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


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2263: real time      0.2277
  RMM-DIIS:  cpu time      0.8289: real time      0.8345
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1821: real time      1.1899

 eigenvalue-minimisations  :  1149
 total energy-change (2. order) :-0.6981807E-04  (-0.8369698E-04)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.7476278 magnetization 

  free energy =  -0.181879920463E+04  energy without entropy=  -0.181879920463E+04


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




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


    CHARGE:  cpu time      0.0495: real time      0.0498
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5796: real time      0.5828
    FORCOR:  cpu time      0.1003: real time      0.1006
    FORHAR:  cpu time      0.0490: real time      0.0533
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1818.79920463 eV

  energy  without entropy=    -1818.79920463  energy(sigma->0) =    -1818.79920463
 
 d Force =-0.5529414E+00[-0.565E+00,-0.540E+00]  d Energy =-0.5520231E+00-0.918E-03
 d Force =-0.1390475E+01[-0.143E+01,-0.135E+01]  d Ewald  =-0.1387590E+01-0.288E-02


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


    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    11.931140    0.858956
  FORCE total and by dimension   14.877549    9.645021
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1818.799205  see above
  kinetic energy EKIN   =        32.627661
  kin. lattice  EKIN_LAT=         0.000000  (temperature  844.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171544 eV

  maximum distance moved by ions :      0.51E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   906.859
 mean temperature <T/S>/<1/S>  :   906.859

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.970
    WAVPRE:  cpu time      0.1953: real time      0.2493
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135716.37 KBytes
  max/ min on nodes  :       6993.73       4284.96

    ORTHCH:  cpu time      0.2210: real time      0.2225
     LOOP+:  cpu time      7.5976: real time      7.7096


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


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      1.9760: real time      1.9891
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.1005: real time      2.1144

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.5295413E+00  (-0.2867246E-02)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.7571525 magnetization 

  free energy =  -0.181826959347E+04  energy without entropy=  -0.181826959347E+04


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




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


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2274: real time      0.2287
  RMM-DIIS:  cpu time      1.0336: real time      1.0404
    ORTHCH:  cpu time      0.0561: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4412: real time      1.4506

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2822194E-02  (-0.2735256E-02)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.7580995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6641
  0.6641

  free energy =  -0.181827241566E+04  energy without entropy=  -0.181827241566E+04


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




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


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2267: real time      0.2281
  RMM-DIIS:  cpu time      1.1014: real time      1.1095
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5062: real time      1.5168

 eigenvalue-minimisations  :  1588
 total energy-change (2. order) :-0.4473823E-03  (-0.4029270E-03)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.7590712 magnetization 

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

  free energy =  -0.181827286304E+04  energy without entropy=  -0.181827286304E+04


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




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


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      0.8071: real time      0.8126
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1610: real time      1.1688

 eigenvalue-minimisations  :  1130
 total energy-change (2. order) :-0.7559013E-04  (-0.7480531E-04)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.7590712 magnetization 

  free energy =  -0.181827293863E+04  energy without entropy=  -0.181827293863E+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      0.5897: real time      0.5936
    FORCOR:  cpu time      0.1026: real time      0.1029
    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  =     -1818.27293863 eV

  energy  without entropy=    -1818.27293863  energy(sigma->0) =    -1818.27293863
 
 d Force =-0.5277592E+00[-0.549E+00,-0.507E+00]  d Energy =-0.5262660E+00-0.149E-02
 d Force =-0.1380200E+01[-0.145E+01,-0.131E+01]  d Ewald  =-0.1375654E+01-0.455E-02


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


    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    11.982850    0.858505
  FORCE total and by dimension   14.869743    9.576123
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1818.272939  see above
  kinetic energy EKIN   =        32.099199
  kin. lattice  EKIN_LAT=         0.000000  (temperature  830.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.173740 eV

  maximum distance moved by ions :      0.51E-02

 Prediction of Wavefunctions ALPHA= 1.904 BETA=-0.907
    WAVPRE:  cpu time      0.1942: real time      0.2004
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135723.43 KBytes
  max/ min on nodes  :       6993.34       4287.02

    ORTHCH:  cpu time      0.2254: real time      0.2267
     LOOP+:  cpu time      7.5638: real time      7.6234


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


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      2.0368: real time      2.0504
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0711: real time      0.0714
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      2.1862: real time      2.2007

 eigenvalue-minimisations  :  1836
 total energy-change (2. order) : 0.5312808E+00  (-0.2448995E-02)
 number of electron    1199.9999718 magnetization 
 augmentation part      -31.7694436 magnetization 

  free energy =  -0.181774158223E+04  energy without entropy=  -0.181774158223E+04


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




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


    POTLOK:  cpu time      0.0836: real time      0.0890
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2255: real time      0.2270
  RMM-DIIS:  cpu time      1.0292: real time      1.0362
    ORTHCH:  cpu time      0.0564: real time      0.0566
       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      1.4576: real time      1.4721

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.2634665E-02  (-0.2553664E-02)
 number of electron    1199.9999718 magnetization 
 augmentation part      -31.7705820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6441
  0.6441

  free energy =  -0.181774421689E+04  energy without entropy=  -0.181774421689E+04


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




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


    POTLOK:  cpu time      0.0709: real time      0.0714
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2271: real time      0.2283
  RMM-DIIS:  cpu time      1.0584: real time      1.0657
    ORTHCH:  cpu time      0.0561: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4753: real time      1.4851

 eigenvalue-minimisations  :  1533
 total energy-change (2. order) :-0.3695036E-03  (-0.3329456E-03)
 number of electron    1199.9999718 magnetization 
 augmentation part      -31.7716307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9208
  0.9208  0.9208

  free energy =  -0.181774458640E+04  energy without entropy=  -0.181774458640E+04


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




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


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      0.8114: real time      0.8169
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1665: real time      1.1742

 eigenvalue-minimisations  :  1127
 total energy-change (2. order) :-0.6797130E-04  (-0.6729712E-04)
 number of electron    1199.9999718 magnetization 
 augmentation part      -31.7716307 magnetization 

  free energy =  -0.181774465437E+04  energy without entropy=  -0.181774465437E+04


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




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


    CHARGE:  cpu time      0.0498: real time      0.0500
    FORLOC:  cpu time      0.0379: real time      0.0381
    FORNL :  cpu time      0.6703: real time      0.6737
    FORCOR:  cpu time      0.1004: real time      0.1010
    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  =     -1817.74465437 eV

  energy  without entropy=    -1817.74465437  energy(sigma->0) =    -1817.74465437
 
 d Force =-0.5300736E+00[-0.564E+00,-0.496E+00]  d Energy =-0.5282843E+00-0.179E-02
 d Force =-0.1474886E+01[-0.159E+01,-0.136E+01]  d Ewald  =-0.1469366E+01-0.552E-02


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


    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    11.885280    0.851321
  FORCE total and by dimension   14.745315    9.252318
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1817.744654  see above
  kinetic energy EKIN   =        31.568194
  kin. lattice  EKIN_LAT=         0.000000  (temperature  816.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.176460 eV

  maximum distance moved by ions :      0.50E-02

 Prediction of Wavefunctions ALPHA= 1.850 BETA=-0.853
    WAVPRE:  cpu time      0.1941: real time      0.2001
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135724.72 KBytes
  max/ min on nodes  :       6991.90       4288.02

    ORTHCH:  cpu time      0.2247: real time      0.2260
     LOOP+:  cpu time      7.7169: real time      7.7793


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


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.0641: real time      2.0782
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0490: real time      0.0494
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1866: real time      2.2017

 eigenvalue-minimisations  :  1884
 total energy-change (2. order) : 0.5697924E+00  (-0.2407848E-02)
 number of electron    1199.9999717 magnetization 
 augmentation part      -31.7832786 magnetization 

  free energy =  -0.181717479400E+04  energy without entropy=  -0.181717479400E+04


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




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


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2276: real time      0.2292
  RMM-DIIS:  cpu time      1.0611: real time      1.0695
    ORTHCH:  cpu time      0.0571: real time      0.0576
       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      1.4707: real time      1.4820

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.2650202E-02  (-0.2688628E-02)
 number of electron    1199.9999717 magnetization 
 augmentation part      -31.7848305 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8151
  0.8151

  free energy =  -0.181717744420E+04  energy without entropy=  -0.181717744420E+04


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




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


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2264: real time      0.2277
  RMM-DIIS:  cpu time      1.0523: real time      1.0600
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4580: real time      1.4681

 eigenvalue-minimisations  :  1526
 total energy-change (2. order) :-0.3561848E-03  (-0.3369472E-03)
 number of electron    1199.9999717 magnetization 
 augmentation part      -31.7860030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0230
  1.0230  1.0230

  free energy =  -0.181717780039E+04  energy without entropy=  -0.181717780039E+04


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




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


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2268: real time      0.2282
  RMM-DIIS:  cpu time      0.8091: real time      0.8199
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1642: real time      1.1772

 eigenvalue-minimisations  :  1149
 total energy-change (2. order) :-0.6332350E-04  (-0.7257501E-04)
 number of electron    1199.9999717 magnetization 
 augmentation part      -31.7860030 magnetization 

  free energy =  -0.181717786371E+04  energy without entropy=  -0.181717786371E+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      0.5847: real time      0.5881
    FORCOR:  cpu time      0.1013: real time      0.1016
    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  =     -1817.17786371 eV

  energy  without entropy=    -1817.17786371  energy(sigma->0) =    -1817.17786371
 
 d Force =-0.5685460E+00[-0.618E+00,-0.519E+00]  d Energy =-0.5667907E+00-0.176E-02
 d Force =-0.1696824E+01[-0.186E+01,-0.153E+01]  d Ewald  =-0.1691071E+01-0.575E-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    11.890995    0.858920
  FORCE total and by dimension   14.876925    8.865855
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1817.177864  see above
  kinetic energy EKIN   =        30.998941
  kin. lattice  EKIN_LAT=         0.000000  (temperature  802.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.178922 eV

  maximum distance moved by ions :      0.49E-02

 Prediction of Wavefunctions ALPHA= 1.810 BETA=-0.815
    WAVPRE:  cpu time      0.1840: real time      0.2189
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135725.00 KBytes
  max/ min on nodes  :       6991.91       4289.18

    ORTHCH:  cpu time      0.2285: real time      0.2298
     LOOP+:  cpu time      7.6189: real time      7.7120


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


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.0106: real time      2.0246
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1340: real time      2.1489

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.6422220E+00  (-0.2167405E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.8008094 magnetization 

  free energy =  -0.181653557841E+04  energy without entropy=  -0.181653557841E+04


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




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


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2540: real time      0.2555
  RMM-DIIS:  cpu time      1.0413: real time      1.0485
    ORTHCH:  cpu time      0.0556: real time      0.0560
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4744: real time      1.4841

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2622730E-02  (-0.2576767E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.8017752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7394
  0.7394

  free energy =  -0.181653820114E+04  energy without entropy=  -0.181653820114E+04


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




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


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2273: real time      0.2295
  RMM-DIIS:  cpu time      1.0354: real time      1.0425
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4439: real time      1.4542

 eigenvalue-minimisations  :  1502
 total energy-change (2. order) :-0.2931551E-03  (-0.2856751E-03)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.8025220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9270
  0.9270  0.9270

  free energy =  -0.181653849429E+04  energy without entropy=  -0.181653849429E+04


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




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


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2283: real time      0.2296
  RMM-DIIS:  cpu time      0.8154: real time      0.8213
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1714: real time      1.1794

 eigenvalue-minimisations  :  1135
 total energy-change (2. order) :-0.5064187E-04  (-0.6079682E-04)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.8025220 magnetization 

  free energy =  -0.181653854494E+04  energy without entropy=  -0.181653854494E+04


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




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


    CHARGE:  cpu time      0.0504: real time      0.0508
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5795: real time      0.5828
    FORCOR:  cpu time      0.1008: real time      0.1013
    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  =     -1816.53854494 eV

  energy  without entropy=    -1816.53854494  energy(sigma->0) =    -1816.53854494
 
 d Force =-0.6410858E+00[-0.704E+00,-0.578E+00]  d Energy =-0.6393188E+00-0.177E-02
 d Force =-0.2043981E+01[-0.226E+01,-0.183E+01]  d Ewald  =-0.2038610E+01-0.537E-02


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


    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    12.208037    0.898109
  FORCE total and by dimension   15.555708    8.587480
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1816.538545  see above
  kinetic energy EKIN   =        30.357699
  kin. lattice  EKIN_LAT=         0.000000  (temperature  785.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.180845 eV

  maximum distance moved by ions :      0.48E-02

 Prediction of Wavefunctions ALPHA= 1.802 BETA=-0.808
    WAVPRE:  cpu time      0.1927: real time      0.1988
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135722.82 KBytes
  max/ min on nodes  :       6991.04       4290.46

    ORTHCH:  cpu time      0.2222: real time      0.2235
     LOOP+:  cpu time      7.5601: real time      7.6193


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


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.0858: real time      2.0998
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2101: real time      2.2250

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.7393863E+00  (-0.1787959E-02)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.8188067 magnetization 

  free energy =  -0.181579910797E+04  energy without entropy=  -0.181579910797E+04


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




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


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      1.0297: real time      1.0368
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4412: real time      1.4510

 eigenvalue-minimisations  :  1509
 total energy-change (2. order) :-0.2609452E-02  (-0.2594292E-02)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.8202100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6756
  0.6756

  free energy =  -0.181580171743E+04  energy without entropy=  -0.181580171743E+04


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




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


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      1.0295: real time      1.0366
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4362: real time      1.4459

 eigenvalue-minimisations  :  1483
 total energy-change (2. order) :-0.2749538E-03  (-0.2768408E-03)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.8210732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8922
  0.8922  0.8922

  free energy =  -0.181580199238E+04  energy without entropy=  -0.181580199238E+04


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




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


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2274: real time      0.2287
  RMM-DIIS:  cpu time      0.8230: real time      0.8294
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1783: real time      1.1867

 eigenvalue-minimisations  :  1148
 total energy-change (2. order) :-0.5350182E-04  (-0.6456895E-04)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.8210732 magnetization 

  free energy =  -0.181580204588E+04  energy without entropy=  -0.181580204588E+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      0.5820: real time      0.5855
    FORCOR:  cpu time      0.1006: real time      0.1009
    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  =     -1815.80204588 eV

  energy  without entropy=    -1815.80204588  energy(sigma->0) =    -1815.80204588
 
 d Force =-0.7380327E+00[-0.811E+00,-0.665E+00]  d Energy =-0.7364991E+00-0.153E-02
 d Force =-0.2493806E+01[-0.274E+01,-0.225E+01]  d Ewald  =-0.2489223E+01-0.458E-02


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


    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    12.971853    0.976927
  FORCE total and by dimension   16.920879    9.590055
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1815.802046  see above
  kinetic energy EKIN   =        29.620218
  kin. lattice  EKIN_LAT=         0.000000  (temperature  766.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.181828 eV

  maximum distance moved by ions :      0.47E-02

 Prediction of Wavefunctions ALPHA= 1.854 BETA=-0.862
    WAVPRE:  cpu time      0.1844: real time      0.2282
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135724.73 KBytes
  max/ min on nodes  :       6990.70       4292.35

    ORTHCH:  cpu time      0.2215: real time      0.2254
     LOOP+:  cpu time      7.5979: real time      7.6980


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


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      2.2122: real time      2.2270
       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      2.3358: real time      2.3515

 eigenvalue-minimisations  :  1884
 total energy-change (2. order) : 0.8469821E+00  (-0.1657839E-02)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.8387120 magnetization 

  free energy =  -0.181495501025E+04  energy without entropy=  -0.181495501019E+04


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




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


    POTLOK:  cpu time      0.0806: real time      0.0823
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2280: real time      0.2293
  RMM-DIIS:  cpu time      1.0273: real time      1.0345
    ORTHCH:  cpu time      0.0545: real time      0.0548
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4549: real time      1.4657

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2668888E-02  (-0.2676213E-02)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.8404946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6750
  0.6750

  free energy =  -0.181495767914E+04  energy without entropy=  -0.181495767906E+04


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




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


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2266: real time      0.2280
  RMM-DIIS:  cpu time      1.1309: real time      1.1385
    ORTHCH:  cpu time      0.0562: real time      0.0565
       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      1.5374: real time      1.5475

 eigenvalue-minimisations  :  1587
 total energy-change (2. order) :-0.3737423E-03  (-0.3778778E-03)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.8413076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9269
  0.9269  0.9269

  free energy =  -0.181495805289E+04  energy without entropy=  -0.181495805280E+04


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




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


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      0.8317: real time      0.8371
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1878: real time      1.1954

 eigenvalue-minimisations  :  1150
 total energy-change (2. order) :-0.5063468E-04  (-0.6696560E-04)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.8413076 magnetization 

  free energy =  -0.181495810352E+04  energy without entropy=  -0.181495810344E+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      0.5800: real time      0.5834
    FORCOR:  cpu time      0.1011: 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  =     -1814.95810352 eV

  energy  without entropy=    -1814.95810344  energy(sigma->0) =    -1814.95810348
 
 d Force =-0.8452026E+00[-0.923E+00,-0.768E+00]  d Energy =-0.8439424E+00-0.126E-02
 d Force =-0.3011103E+01[-0.328E+01,-0.274E+01]  d Ewald  =-0.3007502E+01-0.360E-02


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


    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    14.206857    1.094200
  FORCE total and by dimension   18.952092   10.961897
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1814.958104  see above
  kinetic energy EKIN   =        28.776305
  kin. lattice  EKIN_LAT=         0.000000  (temperature  744.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.181798 eV

  maximum distance moved by ions :      0.46E-02

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.981
    WAVPRE:  cpu time      0.1929: real time      0.1992
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135720.90 KBytes
  max/ min on nodes  :       6989.27       4293.88

    ORTHCH:  cpu time      0.2223: real time      0.2235
     LOOP+:  cpu time      7.8523: real time      7.9113


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


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.3448: real time      2.3623
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.4676: real time      2.4859

 eigenvalue-minimisations  :  2292
 total energy-change (2. order) : 0.9487950E+00  (-0.2068089E-02)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.8592559 magnetization 

  free energy =  -0.181400925784E+04  energy without entropy=  -0.181400925760E+04


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




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


    POTLOK:  cpu time      0.0842: real time      0.0847
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2254: real time      0.2268
  RMM-DIIS:  cpu time      1.0259: real time      1.0336
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4586: real time      1.4689

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2551226E-02  (-0.2555947E-02)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.8612453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6839
  0.6839

  free energy =  -0.181401180906E+04  energy without entropy=  -0.181401180868E+04


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




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


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2273: real time      0.2288
  RMM-DIIS:  cpu time      1.0633: real time      1.0707
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4700: real time      1.4801

 eigenvalue-minimisations  :  1525
 total energy-change (2. order) :-0.3121333E-03  (-0.3098939E-03)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.8618232 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9828
  0.9828  0.9828

  free energy =  -0.181401212119E+04  energy without entropy=  -0.181401212083E+04


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




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


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2271: real time      0.2285
  RMM-DIIS:  cpu time      0.8334: real time      0.8394
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1877: real time      1.1958

 eigenvalue-minimisations  :  1165
 total energy-change (2. order) :-0.5922301E-04  (-0.6822799E-04)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.8618232 magnetization 

  free energy =  -0.181401218042E+04  energy without entropy=  -0.181401218007E+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      0.5854: real time      0.5887
    FORCOR:  cpu time      0.1010: 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  =     -1814.01218042 eV

  energy  without entropy=    -1814.01218007  energy(sigma->0) =    -1814.01218025
 
 d Force =-0.9466431E+00[-0.102E+01,-0.869E+00]  d Energy =-0.9459231E+00-0.720E-03
 d Force =-0.3555917E+01[-0.384E+01,-0.327E+01]  d Ewald  =-0.3553346E+01-0.257E-02


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


    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    15.857787    1.243026
  FORCE total and by dimension   21.529834   12.508366
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1814.012180  see above
  kinetic energy EKIN   =        27.831652
  kin. lattice  EKIN_LAT=         0.000000  (temperature  720.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.180528 eV

  maximum distance moved by ions :      0.45E-02

 Prediction of Wavefunctions ALPHA= 2.081 BETA=-1.087
    WAVPRE:  cpu time      0.1917: real time      0.1984
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135726.47 KBytes
  max/ min on nodes  :       6988.68       4294.80

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      7.9281: real time      7.9922


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


    POTLOK:  cpu time      0.0579: real time      0.0845
    SETDIJ:  cpu time      0.0108: real time      0.0128
     EDDAV:  cpu time      2.3507: real time      2.3680
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.4731: real time      2.5193

 eigenvalue-minimisations  :  2196
 total energy-change (2. order) : 0.1029362E+01  (-0.3239838E-02)
 number of electron    1199.9999727 magnetization 
 augmentation part      -31.8806936 magnetization 

  free energy =  -0.181298275916E+04  energy without entropy=  -0.181298275898E+04


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




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


    POTLOK:  cpu time      0.0588: real time      0.0603
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2303: real time      0.2316
  RMM-DIIS:  cpu time      1.0291: real time      1.0361
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4396: real time      1.4499

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.3016426E-02  (-0.3014175E-02)
 number of electron    1199.9999727 magnetization 
 augmentation part      -31.8812074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7137
  0.7137

  free energy =  -0.181298577559E+04  energy without entropy=  -0.181298577535E+04


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




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


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2277: real time      0.2290
  RMM-DIIS:  cpu time      1.0675: real time      1.0750
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0515: real time      0.0519
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4766: real time      1.4867

 eigenvalue-minimisations  :  1548
 total energy-change (2. order) :-0.3970316E-03  (-0.3840220E-03)
 number of electron    1199.9999727 magnetization 
 augmentation part      -31.8814702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0589
  1.0589  1.0589

  free energy =  -0.181298617262E+04  energy without entropy=  -0.181298617239E+04


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




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


    POTLOK:  cpu time      0.0606: real time      0.0619
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      0.8370: real time      0.8430
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1935: real time      1.2025

 eigenvalue-minimisations  :  1189
 total energy-change (2. order) :-0.7371193E-04  (-0.7886175E-04)
 number of electron    1199.9999727 magnetization 
 augmentation part      -31.8814702 magnetization 

  free energy =  -0.181298624633E+04  energy without entropy=  -0.181298624611E+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      0.6017: real time      0.6049
    FORCOR:  cpu time      0.1007: real time      0.1010
    FORHAR:  cpu time      0.0499: 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  =     -1812.98624633 eV

  energy  without entropy=    -1812.98624611  energy(sigma->0) =    -1812.98624622
 
 d Force =-0.1026248E+01[-0.110E+01,-0.955E+00]  d Energy =-0.1025934E+01-0.313E-03
 d Force =-0.4089440E+01[-0.438E+01,-0.380E+01]  d Ewald  =-0.4087853E+01-0.159E-02


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


    POTLOK:  cpu time      0.0761: real time      0.0764


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    17.813758    1.413044
  FORCE total and by dimension   24.474646   14.131057
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1812.986246  see above
  kinetic energy EKIN   =        26.808001
  kin. lattice  EKIN_LAT=         0.000000  (temperature  693.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.178245 eV

  maximum distance moved by ions :      0.44E-02

 Prediction of Wavefunctions ALPHA= 2.122 BETA=-1.125
    WAVPRE:  cpu time      0.1905: real time      0.2009
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135730.17 KBytes
  max/ min on nodes  :       6988.13       4296.16

    ORTHCH:  cpu time      0.2229: real time      0.2241
     LOOP+:  cpu time      7.9406: real time      8.0467


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


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.1681: real time      2.1831
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.2915: real time      2.3072

 eigenvalue-minimisations  :  2076
 total energy-change (2. order) : 0.1071424E+01  (-0.1879434E-02)
 number of electron    1199.9999732 magnetization 
 augmentation part      -31.8997733 magnetization 

  free energy =  -0.181191474837E+04  energy without entropy=  -0.181191474833E+04


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




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


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2290: real time      0.2307
  RMM-DIIS:  cpu time      1.0308: real time      1.0380
    ORTHCH:  cpu time      0.0561: real time      0.0563
       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      1.4413: real time      1.4513

 eigenvalue-minimisations  :  1508
 total energy-change (2. order) :-0.2519237E-02  (-0.2532356E-02)
 number of electron    1199.9999732 magnetization 
 augmentation part      -31.8991359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7200
  0.7200

  free energy =  -0.181191726760E+04  energy without entropy=  -0.181191726757E+04


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




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


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0113
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      1.0970: real time      1.1054
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5042: real time      1.5151

 eigenvalue-minimisations  :  1572
 total energy-change (2. order) :-0.3345987E-03  (-0.3366056E-03)
 number of electron    1199.9999732 magnetization 
 augmentation part      -31.8991646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0552
  1.0552  1.0552

  free energy =  -0.181191760220E+04  energy without entropy=  -0.181191760217E+04


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




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


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      0.8171: real time      0.8230
    ORTHCH:  cpu time      0.0557: real time      0.0559
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1700: real time      1.1782

 eigenvalue-minimisations  :  1153
 total energy-change (2. order) :-0.6053572E-04  (-0.6462507E-04)
 number of electron    1199.9999732 magnetization 
 augmentation part      -31.8991646 magnetization 

  free energy =  -0.181191766274E+04  energy without entropy=  -0.181191766270E+04


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




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


    CHARGE:  cpu time      0.0603: real time      0.0606
    FORLOC:  cpu time      0.0457: real time      0.0459
    FORNL :  cpu time      0.6139: real time      0.6181
    FORCOR:  cpu time      0.1006: real time      0.1009
    FORHAR:  cpu time      0.0574: real time      0.0576
    MIXING:  cpu time      0.0043: real time      0.0043
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.91766274 eV

  energy  without entropy=    -1811.91766270  energy(sigma->0) =    -1811.91766272
 
 d Force =-0.1068330E+01[-0.113E+01,-0.101E+01]  d Energy =-0.1068584E+01 0.254E-03
 d Force =-0.4578277E+01[-0.485E+01,-0.430E+01]  d Ewald  =-0.4577549E+01-0.727E-03


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


    POTLOK:  cpu time      0.0967: real time      0.0976


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    19.914160    1.591308
  FORCE total and by dimension   27.562260   15.706592
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0023: real time      0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.917663  see above
  kinetic energy EKIN   =        25.742710
  kin. lattice  EKIN_LAT=         0.000000  (temperature  666.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.174953 eV

  maximum distance moved by ions :      0.43E-02

 Prediction of Wavefunctions ALPHA= 2.121 BETA=-1.122
    WAVPRE:  cpu time      0.2072: real time      0.2160
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135729.28 KBytes
  max/ min on nodes  :       6985.93       4297.67

    ORTHCH:  cpu time      0.2266: real time      0.2278
     LOOP+:  cpu time      7.8481: real time      7.9133


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


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.2148: real time      2.2304
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.3381: real time      2.3546

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.1063934E+01  (-0.2434579E-02)
 number of electron    1199.9999734 magnetization 
 augmentation part      -31.9153312 magnetization 

  free energy =  -0.181085366842E+04  energy without entropy=  -0.181085366842E+04


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




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


    POTLOK:  cpu time      0.0811: real time      0.0816
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2290: real time      0.2303
  RMM-DIIS:  cpu time      1.0308: real time      1.0378
    ORTHCH:  cpu time      0.0555: real time      0.0558
       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      1.4617: real time      1.4711

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2414346E-02  (-0.2477517E-02)
 number of electron    1199.9999734 magnetization 
 augmentation part      -31.9138737 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7491
  0.7491

  free energy =  -0.181085608277E+04  energy without entropy=  -0.181085608277E+04


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




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


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2942: real time      0.2957
  RMM-DIIS:  cpu time      1.0814: real time      1.0887
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5555: real time      1.5653

 eigenvalue-minimisations  :  1566
 total energy-change (2. order) :-0.3606036E-03  (-0.3614668E-03)
 number of electron    1199.9999734 magnetization 
 augmentation part      -31.9137015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9635
  0.9635  0.9635

  free energy =  -0.181085644337E+04  energy without entropy=  -0.181085644337E+04


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




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


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      0.8589: real time      0.8646
    ORTHCH:  cpu time      0.0563: real time      0.0571
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2157: real time      1.2241

 eigenvalue-minimisations  :  1147
 total energy-change (2. order) :-0.5723372E-04  (-0.6729295E-04)
 number of electron    1199.9999734 magnetization 
 augmentation part      -31.9137015 magnetization 

  free energy =  -0.181085650061E+04  energy without entropy=  -0.181085650060E+04


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




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


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5828: real time      0.5861
    FORCOR:  cpu time      0.1008: real time      0.1013
    FORHAR:  cpu time      0.0532: real time      0.0533
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.85650061 eV

  energy  without entropy=    -1810.85650060  energy(sigma->0) =    -1810.85650061
 
 d Force =-0.1060680E+01[-0.111E+01,-0.101E+01]  d Energy =-0.1061162E+01 0.483E-03
 d Force =-0.4996474E+01[-0.526E+01,-0.474E+01]  d Ewald  =-0.4996441E+01-0.327E-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    21.991170    1.763471
  FORCE total and by dimension   30.544209   17.114765
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.856501  see above
  kinetic energy EKIN   =        24.685255
  kin. lattice  EKIN_LAT=         0.000000  (temperature  638.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171245 eV

  maximum distance moved by ions :      0.41E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   746.432
 mean temperature <T/S>/<1/S>  :   746.432

 Prediction of Wavefunctions ALPHA= 2.103 BETA=-1.104
    WAVPRE:  cpu time      0.1901: real time      0.2428
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135732.32 KBytes
  max/ min on nodes  :       6986.28       4299.57

    ORTHCH:  cpu time      0.2225: real time      0.2237
     LOOP+:  cpu time      7.9126: real time      8.0201


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


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.3512: real time      2.3669
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.4741: real time      2.4907

 eigenvalue-minimisations  :  2148
 total energy-change (2. order) : 0.9996052E+00  (-0.1931060E-02)
 number of electron    1199.9999736 magnetization 
 augmentation part      -31.9268173 magnetization 

  free energy =  -0.180985683817E+04  energy without entropy=  -0.180985683817E+04


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




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


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2325: real time      0.2339
  RMM-DIIS:  cpu time      1.0267: real time      1.0335
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4406: real time      1.4499

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2054190E-02  (-0.2111446E-02)
 number of electron    1199.9999736 magnetization 
 augmentation part      -31.9251492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6707
  0.6707

  free energy =  -0.180985889236E+04  energy without entropy=  -0.180985889236E+04


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




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


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2282: real time      0.2295
  RMM-DIIS:  cpu time      1.0738: real time      1.0815
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4820: real time      1.4921

 eigenvalue-minimisations  :  1537
 total energy-change (2. order) :-0.3072221E-03  (-0.3069253E-03)
 number of electron    1199.9999736 magnetization 
 augmentation part      -31.9248862 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9149
  0.9149  0.9149

  free energy =  -0.180985919958E+04  energy without entropy=  -0.180985919958E+04


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




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


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      0.8406: real time      0.8486
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1970: real time      1.2073

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.5100519E-04  (-0.6011221E-04)
 number of electron    1199.9999736 magnetization 
 augmentation part      -31.9248862 magnetization 

  free energy =  -0.180985925058E+04  energy without entropy=  -0.180985925058E+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      0.6140: real time      0.6175
    FORCOR:  cpu time      0.1138: real time      0.1142
    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  =     -1809.85925058 eV

  energy  without entropy=    -1809.85925058  energy(sigma->0) =    -1809.85925058
 
 d Force =-0.9965812E+00[-0.103E+01,-0.967E+00]  d Energy =-0.9972500E+00 0.669E-03
 d Force =-0.5326569E+01[-0.557E+01,-0.509E+01]  d Ewald  =-0.5327024E+01 0.454E-03


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


    POTLOK:  cpu time      0.0751: real time      0.0758


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    23.860414    1.914829
  FORCE total and by dimension   33.165807   18.234452
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.859251  see above
  kinetic energy EKIN   =        23.691745
  kin. lattice  EKIN_LAT=         0.000000  (temperature  613.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.167505 eV

  maximum distance moved by ions :      0.40E-02

 Prediction of Wavefunctions ALPHA= 2.082 BETA=-1.082
    WAVPRE:  cpu time      0.1893: real time      0.1985
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135736.17 KBytes
  max/ min on nodes  :       6985.75       4301.48

    ORTHCH:  cpu time      0.2236: real time      0.2248
     LOOP+:  cpu time      7.9750: real time      8.0420


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


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.5103: real time      2.5281
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0495: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.6339: real time      2.6528

 eigenvalue-minimisations  :  2484
 total energy-change (2. order) : 0.8802565E+00  (-0.1726101E-02)
 number of electron    1199.9999736 magnetization 
 augmentation part      -31.9341519 magnetization 

  free energy =  -0.180897894310E+04  energy without entropy=  -0.180897894310E+04


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




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


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2307: real time      0.2321
  RMM-DIIS:  cpu time      1.0440: real time      1.0510
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4583: real time      1.4679

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.1734481E-02  (-0.1807548E-02)
 number of electron    1199.9999736 magnetization 
 augmentation part      -31.9329774 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7134
  0.7134

  free energy =  -0.180898067758E+04  energy without entropy=  -0.180898067758E+04


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




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


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.0975: real time      1.1052
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5062: real time      1.5167

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.2824565E-03  (-0.2847642E-03)
 number of electron    1199.9999736 magnetization 
 augmentation part      -31.9326991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9830
  0.9830  0.9830

  free energy =  -0.180898096004E+04  energy without entropy=  -0.180898096004E+04


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




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


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2278: real time      0.2291
  RMM-DIIS:  cpu time      0.7693: real time      0.7749
    ORTHCH:  cpu time      0.0552: real time      0.0554
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1246: real time      1.1324

 eigenvalue-minimisations  :  1076
 total energy-change (2. order) :-0.4299832E-04  (-0.5295111E-04)
 number of electron    1199.9999736 magnetization 
 augmentation part      -31.9326991 magnetization 

  free energy =  -0.180898100303E+04  energy without entropy=  -0.180898100303E+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      0.5840: real time      0.5873
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1808.98100303 eV

  energy  without entropy=    -1808.98100303  energy(sigma->0) =    -1808.98100303
 
 d Force =-0.8777106E+00[-0.894E+00,-0.862E+00]  d Energy =-0.8782475E+00 0.537E-03
 d Force =-0.5559977E+01[-0.578E+01,-0.534E+01]  d Ewald  =-0.5560677E+01 0.700E-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    25.370821    2.031260
  FORCE total and by dimension   35.182449   18.988151
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.981003  see above
  kinetic energy EKIN   =        22.816563
  kin. lattice  EKIN_LAT=         0.000000  (temperature  590.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.164440 eV

  maximum distance moved by ions :      0.38E-02

 Prediction of Wavefunctions ALPHA= 2.060 BETA=-1.060
    WAVPRE:  cpu time      0.1952: real time      0.2025
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135746.30 KBytes
  max/ min on nodes  :       6984.16       4302.84

    ORTHCH:  cpu time      0.2224: real time      0.2236
     LOOP+:  cpu time      8.0685: real time      8.1332


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


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.6245: real time      2.6432
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.7477: real time      2.7674

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) : 0.7167013E+00  (-0.1782104E-02)
 number of electron    1199.9999738 magnetization 
 augmentation part      -31.9382635 magnetization 

  free energy =  -0.180826425870E+04  energy without entropy=  -0.180826425870E+04


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




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


    POTLOK:  cpu time      0.0579: real time      0.0583
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      1.0317: real time      1.0388
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0515: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4423: real time      1.4522

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.1640363E-02  (-0.1716036E-02)
 number of electron    1199.9999738 magnetization 
 augmentation part      -31.9376297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7541
  0.7541

  free energy =  -0.180826589907E+04  energy without entropy=  -0.180826589907E+04


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




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


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2481: real time      0.2496
  RMM-DIIS:  cpu time      1.5867: real time      1.5976
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0532: real time      0.0535
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0206: real time      2.0341

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.2975868E-03  (-0.2962579E-03)
 number of electron    1199.9999738 magnetization 
 augmentation part      -31.9374448 magnetization 

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

  free energy =  -0.180826619665E+04  energy without entropy=  -0.180826619665E+04


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




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


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2238: real time      0.2252
  RMM-DIIS:  cpu time      0.7573: real time      0.7630
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1091: real time      1.1171

 eigenvalue-minimisations  :  1054
 total energy-change (2. order) :-0.4255165E-04  (-0.5068908E-04)
 number of electron    1199.9999738 magnetization 
 augmentation part      -31.9374448 magnetization 

  free energy =  -0.180826623920E+04  energy without entropy=  -0.180826623920E+04


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




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


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5834: real time      0.5867
    FORCOR:  cpu time      0.1006: real time      0.1010
    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  =     -1808.26623920 eV

  energy  without entropy=    -1808.26623920  energy(sigma->0) =    -1808.26623920
 
 d Force =-0.7146746E+00[-0.721E+00,-0.709E+00]  d Energy =-0.7147638E+00 0.893E-04
 d Force =-0.5697052E+01[-0.590E+01,-0.550E+01]  d Ewald  =-0.5697762E+01 0.711E-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    26.388261    2.102245
  FORCE total and by dimension   36.411948   19.328911
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.266239  see above
  kinetic energy EKIN   =        22.103548
  kin. lattice  EKIN_LAT=         0.000000  (temperature  571.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.162691 eV

  maximum distance moved by ions :      0.37E-02

 Prediction of Wavefunctions ALPHA= 2.039 BETA=-1.039
    WAVPRE:  cpu time      0.1932: real time      0.2002
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135750.16 KBytes
  max/ min on nodes  :       6983.82       4304.05

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.6812: real time      8.7490


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


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      2.8681: real time      2.8892
       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      2.9917: real time      3.0137

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.5266923E+00  (-0.1489539E-02)
 number of electron    1199.9999742 magnetization 
 augmentation part      -31.9399597 magnetization 

  free energy =  -0.180773950431E+04  energy without entropy=  -0.180773950431E+04


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




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


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2346: real time      0.2362
  RMM-DIIS:  cpu time      1.0221: real time      1.0298
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4392: real time      1.4496

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.1481763E-02  (-0.1535169E-02)
 number of electron    1199.9999742 magnetization 
 augmentation part      -31.9395825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7295
  0.7295

  free energy =  -0.180774098607E+04  energy without entropy=  -0.180774098607E+04


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




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


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2283: real time      0.2299
  RMM-DIIS:  cpu time      1.0572: real time      1.0646
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4655: real time      1.4755

 eigenvalue-minimisations  :  1526
 total energy-change (2. order) :-0.2797404E-03  (-0.2782772E-03)
 number of electron    1199.9999742 magnetization 
 augmentation part      -31.9394948 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9070
  0.9070  0.9070

  free energy =  -0.180774126581E+04  energy without entropy=  -0.180774126581E+04


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




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


    POTLOK:  cpu time      0.0925: real time      0.0931
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2265: real time      0.2279
  RMM-DIIS:  cpu time      0.7448: real time      0.7499
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1315: real time      1.1391

 eigenvalue-minimisations  :  1031
 total energy-change (2. order) :-0.3939469E-04  (-0.4702678E-04)
 number of electron    1199.9999742 magnetization 
 augmentation part      -31.9394948 magnetization 

  free energy =  -0.180774130521E+04  energy without entropy=  -0.180774130521E+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      0.5805: real time      0.5838
    FORCOR:  cpu time      0.1002: 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  =     -1807.74130521 eV

  energy  without entropy=    -1807.74130521  energy(sigma->0) =    -1807.74130521
 
 d Force =-0.5252855E+00[-0.528E+00,-0.522E+00]  d Energy =-0.5249340E+00-0.351E-03
 d Force =-0.5745082E+01[-0.593E+01,-0.556E+01]  d Ewald  =-0.5745614E+01 0.533E-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    26.834351    2.120613
  FORCE total and by dimension   36.730087   19.254503
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.741305  see above
  kinetic energy EKIN   =        21.578840
  kin. lattice  EKIN_LAT=         0.000000  (temperature  558.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.162465 eV

  maximum distance moved by ions :      0.36E-02

 Prediction of Wavefunctions ALPHA= 2.022 BETA=-1.023
    WAVPRE:  cpu time      0.1830: real time      0.2366
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135749.57 KBytes
  max/ min on nodes  :       6983.25       4306.48

    ORTHCH:  cpu time      0.2202: real time      0.2257
     LOOP+:  cpu time      8.3533: real time      8.4720


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


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.8794: real time      2.8990
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0015: real time      3.0220

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.3333312E+00  (-0.1456945E-02)
 number of electron    1199.9999744 magnetization 
 augmentation part      -31.9401208 magnetization 

  free energy =  -0.180740793461E+04  energy without entropy=  -0.180740793461E+04


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




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


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2287: real time      0.2300
  RMM-DIIS:  cpu time      1.0605: real time      1.0678
    ORTHCH:  cpu time      0.0561: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4709: real time      1.4809

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.1341847E-02  (-0.1401568E-02)
 number of electron    1199.9999744 magnetization 
 augmentation part      -31.9395928 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6732
  0.6732

  free energy =  -0.180740927645E+04  energy without entropy=  -0.180740927645E+04


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




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


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2257: real time      0.2271
  RMM-DIIS:  cpu time      1.0438: real time      1.0586
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4488: real time      1.4661

 eigenvalue-minimisations  :  1494
 total energy-change (2. order) :-0.2375825E-03  (-0.2359155E-03)
 number of electron    1199.9999744 magnetization 
 augmentation part      -31.9394122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9154
  0.9154  0.9154

  free energy =  -0.180740951403E+04  energy without entropy=  -0.180740951403E+04


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




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


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.2264: real time      0.2278
  RMM-DIIS:  cpu time      0.7434: real time      0.7486
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.0976: real time      1.1049

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.3499336E-04  (-0.4321624E-04)
 number of electron    1199.9999744 magnetization 
 augmentation part      -31.9394122 magnetization 

  free energy =  -0.180740954903E+04  energy without entropy=  -0.180740954903E+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      0.5838: real time      0.5873
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1807.40954903 eV

  energy  without entropy=    -1807.40954903  energy(sigma->0) =    -1807.40954903
 
 d Force =-0.3327671E+00[-0.340E+00,-0.325E+00]  d Energy =-0.3317562E+00-0.101E-02
 d Force =-0.5715802E+01[-0.589E+01,-0.554E+01]  d Ewald  =-0.5716059E+01 0.257E-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    26.680900    2.084438
  FORCE total and by dimension   36.103524   18.805935
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.409549  see above
  kinetic energy EKIN   =        21.245558
  kin. lattice  EKIN_LAT=         0.000000  (temperature  549.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.163991 eV

  maximum distance moved by ions :      0.35E-02

 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.1856: real time      0.2244
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135744.28 KBytes
  max/ min on nodes  :       6981.86       4307.30

    ORTHCH:  cpu time      0.2245: real time      0.2256
     LOOP+:  cpu time      8.3546: real time      8.4581


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


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7338: real time      2.7519
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.8582: real time      2.8771

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) : 0.1599731E+00  (-0.1649002E-02)
 number of electron    1199.9999747 magnetization 
 augmentation part      -31.9383129 magnetization 

  free energy =  -0.180724954091E+04  energy without entropy=  -0.180724954091E+04


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




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


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2309: real time      0.2326
  RMM-DIIS:  cpu time      1.0279: real time      1.0351
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4413: real time      1.4512

 eigenvalue-minimisations  :  1509
 total energy-change (2. order) :-0.1299820E-02  (-0.1370498E-02)
 number of electron    1199.9999747 magnetization 
 augmentation part      -31.9379015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7117
  0.7117

  free energy =  -0.180725084073E+04  energy without entropy=  -0.180725084073E+04


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




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


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2274: real time      0.2289
  RMM-DIIS:  cpu time      1.0367: real time      1.0442
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4438: real time      1.4539

 eigenvalue-minimisations  :  1485
 total energy-change (2. order) :-0.2261810E-03  (-0.2236068E-03)
 number of electron    1199.9999747 magnetization 
 augmentation part      -31.9377338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9497
  0.9497  0.9497

  free energy =  -0.180725106691E+04  energy without entropy=  -0.180725106691E+04


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




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


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2272: real time      0.2285
  RMM-DIIS:  cpu time      0.7300: real time      0.7360
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.0845: real time      1.0926

 eigenvalue-minimisations  :  1005
 total energy-change (2. order) :-0.3024821E-04  (-0.3982459E-04)
 number of electron    1199.9999747 magnetization 
 augmentation part      -31.9377338 magnetization 

  free energy =  -0.180725109716E+04  energy without entropy=  -0.180725109716E+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      0.5811: real time      0.5845
    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  =     -1807.25109716 eV

  energy  without entropy=    -1807.25109716  energy(sigma->0) =    -1807.25109716
 
 d Force =-0.1598089E+00[-0.178E+00,-0.142E+00]  d Energy =-0.1584519E+00-0.136E-02
 d Force =-0.5621550E+01[-0.579E+01,-0.545E+01]  d Ewald  =-0.5621528E+01-0.221E-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    25.950755    1.997232
  FORCE total and by dimension   34.593076   18.040101
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.251097  see above
  kinetic energy EKIN   =        21.084343
  kin. lattice  EKIN_LAT=         0.000000  (temperature  545.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.166754 eV

  maximum distance moved by ions :      0.34E-02

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
    WAVPRE:  cpu time      0.1832: real time      0.2297
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135747.69 KBytes
  max/ min on nodes  :       6981.14       4308.52

    ORTHCH:  cpu time      0.2232: real time      0.2274
     LOOP+:  cpu time      8.1576: real time      8.2646


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


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7441: real time      2.7664
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.8711: real time      2.8943

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) : 0.2471402E-01  (-0.1660385E-02)
 number of electron    1199.9999750 magnetization 
 augmentation part      -31.9349971 magnetization 

  free energy =  -0.180722635289E+04  energy without entropy=  -0.180722635289E+04


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




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


    POTLOK:  cpu time      0.0605: real time      0.0676
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2317: real time      0.2336
  RMM-DIIS:  cpu time      1.0293: real time      1.0368
    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      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4427: real time      1.4597

 eigenvalue-minimisations  :  1509
 total energy-change (2. order) :-0.1334567E-02  (-0.1390138E-02)
 number of electron    1199.9999750 magnetization 
 augmentation part      -31.9347847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6924
  0.6924

  free energy =  -0.180722768746E+04  energy without entropy=  -0.180722768746E+04


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0812: real time      0.0818
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2245: real time      0.2259
  RMM-DIIS:  cpu time      1.0136: real time      1.0206
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4384: real time      1.4480

 eigenvalue-minimisations  :  1459
 total energy-change (2. order) :-0.2185174E-03  (-0.2170747E-03)
 number of electron    1199.9999750 magnetization 
 augmentation part      -31.9347187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9177
  0.9177  0.9177

  free energy =  -0.180722790597E+04  energy without entropy=  -0.180722790597E+04


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




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0828: real time      0.0834
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2286: real time      0.2302
  RMM-DIIS:  cpu time      0.7338: real time      0.7388
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1137: real time      1.1211

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.2983731E-04  (-0.3974846E-04)
 number of electron    1199.9999750 magnetization 
 augmentation part      -31.9347187 magnetization 

  free energy =  -0.180722793581E+04  energy without entropy=  -0.180722793581E+04


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




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


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5823: real time      0.5856
    FORCOR:  cpu time      0.1004: real time      0.1008
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0009: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1807.22793581 eV

  energy  without entropy=    -1807.22793581  energy(sigma->0) =    -1807.22793581
 
 d Force =-0.2450060E-01[-0.583E-01, 0.933E-02]  d Energy =-0.2316135E-01-0.134E-02
 d Force =-0.5471927E+01[-0.564E+01,-0.530E+01]  d Ewald  =-0.5471718E+01-0.209E-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    24.742751    1.869785
  FORCE total and by dimension   32.385624   17.312934
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.227936  see above
  kinetic energy EKIN   =        21.057954
  kin. lattice  EKIN_LAT=         0.000000  (temperature  544.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169982 eV

  maximum distance moved by ions :      0.34E-02

 Prediction of Wavefunctions ALPHA= 2.016 BETA=-1.018
    WAVPRE:  cpu time      0.1928: real time      0.1998
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135744.14 KBytes
  max/ min on nodes  :       6979.38       4309.82

    ORTHCH:  cpu time      0.2735: real time      0.2751
     LOOP+:  cpu time      8.2582: real time      8.3314


--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.8002: real time      2.8259
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9236: real time      2.9504

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.6325896E-01  (-0.1480914E-02)
 number of electron    1199.9999752 magnetization 
 augmentation part      -31.9310954 magnetization 

  free energy =  -0.180729116494E+04  energy without entropy=  -0.180729116494E+04


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2307: real time      0.2321
  RMM-DIIS:  cpu time      1.0242: real time      1.0313
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4349: real time      1.4445

 eigenvalue-minimisations  :  1507
 total energy-change (2. order) :-0.1413337E-02  (-0.1470357E-02)
 number of electron    1199.9999752 magnetization 
 augmentation part      -31.9309824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7127
  0.7127

  free energy =  -0.180729257828E+04  energy without entropy=  -0.180729257828E+04


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2270: real time      0.2283
  RMM-DIIS:  cpu time      1.0738: real time      1.0811
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0492: real time      0.0495
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4794: real time      1.4892

 eigenvalue-minimisations  :  1540
 total energy-change (2. order) :-0.2737156E-03  (-0.2687426E-03)
 number of electron    1199.9999752 magnetization 
 augmentation part      -31.9309901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9711
  0.9711  0.9711

  free energy =  -0.180729285199E+04  energy without entropy=  -0.180729285199E+04


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      0.7413: real time      0.7464
    ORTHCH:  cpu time      0.0554: real time      0.0556
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.0978: real time      1.1052

 eigenvalue-minimisations  :  1023
 total energy-change (2. order) :-0.3295775E-04  (-0.4127824E-04)
 number of electron    1199.9999752 magnetization 
 augmentation part      -31.9309901 magnetization 

  free energy =  -0.180729288495E+04  energy without entropy=  -0.180729288495E+04


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




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


    CHARGE:  cpu time      0.0497: real time      0.0501
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6184: real time      0.6262
    FORCOR:  cpu time      0.1159: real time      0.1167
    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  =     -1807.29288495 eV

  energy  without entropy=    -1807.29288495  energy(sigma->0) =    -1807.29288495
 
 d Force = 0.6383992E-01[ 0.137E-01, 0.114E+00]  d Energy = 0.6494914E-01-0.111E-02
 d Force =-0.5271176E+01[-0.544E+01,-0.510E+01]  d Ewald  =-0.5270905E+01-0.271E-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    23.173137    1.716943
  FORCE total and by dimension   29.738331   16.441295
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.292885  see above
  kinetic energy EKIN   =        21.119876
  kin. lattice  EKIN_LAT=         0.000000  (temperature  546.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.173009 eV

  maximum distance moved by ions :      0.34E-02

 Prediction of Wavefunctions ALPHA= 2.033 BETA=-1.036
    WAVPRE:  cpu time      0.1848: real time      0.2391
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135746.15 KBytes
  max/ min on nodes  :       6977.34       4310.53

    ORTHCH:  cpu time      0.2201: real time      0.2213
     LOOP+:  cpu time      8.3173: real time      8.4408


--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7808: real time      2.8007
       DOS:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9056: real time      2.9264

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1054392E+00  (-0.1943604E-02)
 number of electron    1199.9999756 magnetization 
 augmentation part      -31.9268852 magnetization 

  free energy =  -0.180739829115E+04  energy without entropy=  -0.180739829115E+04


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.0246: real time      1.0318
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0527: real time      0.0529
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4365: real time      1.4462

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1290700E-02  (-0.1369378E-02)
 number of electron    1199.9999756 magnetization 
 augmentation part      -31.9268178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7554
  0.7554

  free energy =  -0.180739958185E+04  energy without entropy=  -0.180739958185E+04


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




--------------------------------------- Iteration     29(   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      1.0529: real time      1.0622
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4614: real time      1.4731

 eigenvalue-minimisations  :  1499
 total energy-change (2. order) :-0.2184468E-03  (-0.2182097E-03)
 number of electron    1199.9999756 magnetization 
 augmentation part      -31.9267700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9605
  0.9605  0.9605

  free energy =  -0.180739980030E+04  energy without entropy=  -0.180739980030E+04


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




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      0.7505: real time      0.7556
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1091: real time      1.1164

 eigenvalue-minimisations  :  1018
 total energy-change (2. order) :-0.2763643E-04  (-0.3745330E-04)
 number of electron    1199.9999756 magnetization 
 augmentation part      -31.9267700 magnetization 

  free energy =  -0.180739982793E+04  energy without entropy=  -0.180739982793E+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      0.5822: real time      0.5855
    FORCOR:  cpu time      0.1001: real time      0.1005
    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  =     -1807.39982793 eV

  energy  without entropy=    -1807.39982793  energy(sigma->0) =    -1807.39982793
 
 d Force = 0.1062746E+00[ 0.419E-01, 0.171E+00]  d Energy = 0.1069430E+00-0.668E-03
 d Force =-0.5019530E+01[-0.520E+01,-0.484E+01]  d Ewald  =-0.5019327E+01-0.204E-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    21.404562    1.558615
  FORCE total and by dimension   26.996005   15.337149
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.399828  see above
  kinetic energy EKIN   =        21.224611
  kin. lattice  EKIN_LAT=         0.000000  (temperature  549.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.175217 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 2.053 BETA=-1.057
    WAVPRE:  cpu time      0.1846: real time      0.2385
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135753.20 KBytes
  max/ min on nodes  :       6976.48       4310.67

    ORTHCH:  cpu time      0.2274: real time      0.2290
     LOOP+:  cpu time      8.2477: real time      8.3605


--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.5737: real time      2.5929
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.6983: real time      2.7184

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.1118402E+00  (-0.1228912E-02)
 number of electron    1199.9999759 magnetization 
 augmentation part      -31.9220359 magnetization 

  free energy =  -0.180751164051E+04  energy without entropy=  -0.180751164051E+04


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2311: real time      0.2328
  RMM-DIIS:  cpu time      1.0214: real time      1.0297
    ORTHCH:  cpu time      0.0585: real time      0.0588
       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      1.4347: real time      1.4458

 eigenvalue-minimisations  :  1506
 total energy-change (2. order) :-0.1207233E-02  (-0.1253021E-02)
 number of electron    1199.9999759 magnetization 
 augmentation part      -31.9220828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7133
  0.7133

  free energy =  -0.180751284774E+04  energy without entropy=  -0.180751284774E+04


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      1.0306: real time      1.0386
    ORTHCH:  cpu time      0.0551: real time      0.0556
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4360: real time      1.4467

 eigenvalue-minimisations  :  1479
 total energy-change (2. order) :-0.2025764E-03  (-0.2054273E-03)
 number of electron    1199.9999759 magnetization 
 augmentation part      -31.9221741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9326
  0.9326  0.9326

  free energy =  -0.180751305032E+04  energy without entropy=  -0.180751305032E+04


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




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      0.7668: real time      0.7727
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1216: real time      1.1297

 eigenvalue-minimisations  :  1010
 total energy-change (2. order) :-0.2815588E-04  (-0.3534689E-04)
 number of electron    1199.9999759 magnetization 
 augmentation part      -31.9221741 magnetization 

  free energy =  -0.180751307847E+04  energy without entropy=  -0.180751307847E+04


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




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


    CHARGE:  cpu time      0.0498: real time      0.0501
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5817: real time      0.5852
    FORCOR:  cpu time      0.1003: 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  =     -1807.51307847 eV

  energy  without entropy=    -1807.51307847  energy(sigma->0) =    -1807.51307847
 
 d Force = 0.1129676E+00[ 0.394E-01, 0.187E+00]  d Energy = 0.1132505E+00-0.283E-03
 d Force =-0.4716179E+01[-0.490E+01,-0.453E+01]  d Ewald  =-0.4716111E+01-0.679E-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    19.572886    1.414564
  FORCE total and by dimension   24.500965   14.070615
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.513078  see above
  kinetic energy EKIN   =        21.336611
  kin. lattice  EKIN_LAT=         0.000000  (temperature  552.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.176467 eV

  maximum distance moved by ions :      0.33E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   562.136
 mean temperature <T/S>/<1/S>  :   562.136

 Prediction of Wavefunctions ALPHA= 2.066 BETA=-1.071
    WAVPRE:  cpu time      0.1914: real time      0.2722
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135755.35 KBytes
  max/ min on nodes  :       6975.18       4311.81

    ORTHCH:  cpu time      0.2222: real time      0.2241
     LOOP+:  cpu time      8.0273: real time      8.1693


--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0626
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.3851: real time      2.4016
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.5102: real time      2.5277

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.9760034E-01  (-0.1186688E-02)
 number of electron    1199.9999761 magnetization 
 augmentation part      -31.9166671 magnetization 

  free energy =  -0.180761065066E+04  energy without entropy=  -0.180761065066E+04


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1026: real time      0.1041
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      1.0251: real time      1.0323
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4787: real time      1.4896

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.1489158E-02  (-0.1543674E-02)
 number of electron    1199.9999761 magnetization 
 augmentation part      -31.9172037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7783
  0.7783

  free energy =  -0.180761213981E+04  energy without entropy=  -0.180761213981E+04


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




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      1.0986: real time      1.1072
    ORTHCH:  cpu time      0.0557: real time      0.0559
       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      1.5054: real time      1.5165

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3359430E-03  (-0.3374664E-03)
 number of electron    1199.9999761 magnetization 
 augmentation part      -31.9175019 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9282
  0.9282  0.9282

  free energy =  -0.180761247576E+04  energy without entropy=  -0.180761247576E+04


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




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      0.7656: real time      0.7708
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1206: real time      1.1281

 eigenvalue-minimisations  :  1060
 total energy-change (2. order) :-0.3770202E-04  (-0.4533309E-04)
 number of electron    1199.9999761 magnetization 
 augmentation part      -31.9175019 magnetization 

  free energy =  -0.180761251346E+04  energy without entropy=  -0.180761251346E+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      0.5823: real time      0.5856
    FORCOR:  cpu time      0.1001: real time      0.1005
    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  =     -1807.61251346 eV

  energy  without entropy=    -1807.61251346  energy(sigma->0) =    -1807.61251346
 
 d Force = 0.9949473E-01[ 0.227E-01, 0.176E+00]  d Energy = 0.9943499E-01 0.597E-04
 d Force =-0.4364732E+01[-0.455E+01,-0.418E+01]  d Ewald  =-0.4364801E+01 0.685E-04


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


    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    17.789068    1.299889
  FORCE total and by dimension   22.514734   12.698044
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.612513  see above
  kinetic energy EKIN   =        21.435637
  kin. lattice  EKIN_LAT=         0.000000  (temperature  554.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.176876 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 2.065 BETA=-1.070
    WAVPRE:  cpu time      0.1909: real time      0.1979
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135760.70 KBytes
  max/ min on nodes  :       6972.85       4312.00

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      7.9537: real time      8.0172


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.4270: real time      2.4432
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.5510: real time      2.5682

 eigenvalue-minimisations  :  2340
 total energy-change (2. order) :-0.7735940E-01  (-0.2181639E-02)
 number of electron    1199.9999766 magnetization 
 augmentation part      -31.9122845 magnetization 

  free energy =  -0.180768983516E+04  energy without entropy=  -0.180768983516E+04


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0928: real time      0.0933
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2260: real time      0.2278
  RMM-DIIS:  cpu time      1.0201: real time      1.0269
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4603: real time      1.4701

 eigenvalue-minimisations  :  1508
 total energy-change (2. order) :-0.1755709E-02  (-0.1800086E-02)
 number of electron    1199.9999766 magnetization 
 augmentation part      -31.9126655 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7201
  0.7201

  free energy =  -0.180769159087E+04  energy without entropy=  -0.180769159087E+04


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2283: real time      0.2296
  RMM-DIIS:  cpu time      1.0943: real time      1.1037
    ORTHCH:  cpu time      0.0557: real time      0.0559
       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      1.5006: real time      1.5124

 eigenvalue-minimisations  :  1541
 total energy-change (2. order) :-0.2972516E-03  (-0.2964185E-03)
 number of electron    1199.9999766 magnetization 
 augmentation part      -31.9128832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8125
  0.8125  0.8125

  free energy =  -0.180769188812E+04  energy without entropy=  -0.180769188812E+04


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




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2873: real time      0.2890
  RMM-DIIS:  cpu time      0.7733: real time      0.7785
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1886: real time      1.1964

 eigenvalue-minimisations  :  1083
 total energy-change (2. order) :-0.4337506E-04  (-0.5010277E-04)
 number of electron    1199.9999766 magnetization 
 augmentation part      -31.9128832 magnetization 

  free energy =  -0.180769193150E+04  energy without entropy=  -0.180769193150E+04


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




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


    CHARGE:  cpu time      0.0497: real time      0.0500
    FORLOC:  cpu time      0.0396: real time      0.0397
    FORNL :  cpu time      0.5793: real time      0.5832
    FORCOR:  cpu time      0.1012: 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  =     -1807.69193150 eV

  energy  without entropy=    -1807.69193150  energy(sigma->0) =    -1807.69193150
 
 d Force = 0.8002648E-01[ 0.424E-02, 0.156E+00]  d Energy = 0.7941804E-01 0.608E-03
 d Force =-0.3979168E+01[-0.418E+01,-0.378E+01]  d Ewald  =-0.3979324E+01 0.155E-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    16.119592    1.218939
  FORCE total and by dimension   21.112638   11.429527
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.691931  see above
  kinetic energy EKIN   =        21.515385
  kin. lattice  EKIN_LAT=         0.000000  (temperature  556.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.176546 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 2.049 BETA=-1.054
    WAVPRE:  cpu time      0.1913: real time      0.2000
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135766.56 KBytes
  max/ min on nodes  :       6972.34       4312.41

    ORTHCH:  cpu time      0.2225: real time      0.2238
     LOOP+:  cpu time      8.0362: real time      8.1035


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.1952: real time      2.2106
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3178: real time      2.3342

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) :-0.5806258E-01  (-0.2275418E-02)
 number of electron    1199.9999769 magnetization 
 augmentation part      -31.9076161 magnetization 

  free energy =  -0.180774995070E+04  energy without entropy=  -0.180774995070E+04


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0618
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.0294: real time      1.0361
    ORTHCH:  cpu time      0.0887: real time      0.0890
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0527: real time      0.0531
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4748: real time      1.4853

 eigenvalue-minimisations  :  1509
 total energy-change (2. order) :-0.2278798E-02  (-0.2310282E-02)
 number of electron    1199.9999769 magnetization 
 augmentation part      -31.9084765 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6980
  0.6980

  free energy =  -0.180775222950E+04  energy without entropy=  -0.180775222950E+04


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




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      1.0892: real time      1.0966
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4969: real time      1.5067

 eigenvalue-minimisations  :  1581
 total energy-change (2. order) :-0.3866452E-03  (-0.3857802E-03)
 number of electron    1199.9999769 magnetization 
 augmentation part      -31.9089258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7888
  0.7888  0.7888

  free energy =  -0.180775261614E+04  energy without entropy=  -0.180775261614E+04


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




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2278: real time      0.2291
  RMM-DIIS:  cpu time      0.7943: real time      0.7997
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1489: real time      1.1564

 eigenvalue-minimisations  :  1117
 total energy-change (2. order) :-0.5565063E-04  (-0.6250682E-04)
 number of electron    1199.9999769 magnetization 
 augmentation part      -31.9089258 magnetization 

  free energy =  -0.180775267179E+04  energy without entropy=  -0.180775267179E+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      0.5827: real time      0.5862
    FORCOR:  cpu time      0.1001: real time      0.1004
    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  =     -1807.75267179 eV

  energy  without entropy=    -1807.75267179  energy(sigma->0) =    -1807.75267179
 
 d Force = 0.6166272E-01[-0.118E-01, 0.135E+00]  d Energy = 0.6074030E-01 0.922E-03
 d Force =-0.3585668E+01[-0.380E+01,-0.337E+01]  d Ewald  =-0.3585854E+01 0.186E-03


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


    POTLOK:  cpu time      0.0724: real time      0.0763


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    14.584753    1.163971
  FORCE total and by dimension   20.160569   10.519748
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.752672  see above
  kinetic energy EKIN   =        21.576544
  kin. lattice  EKIN_LAT=         0.000000  (temperature  558.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.176128 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 2.022 BETA=-1.027
    WAVPRE:  cpu time      0.1863: real time      0.2073
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135776.41 KBytes
  max/ min on nodes  :       6972.07       4313.28

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      7.7698: real time      7.8682


--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.1828: real time      2.1979
       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      2.3059: real time      2.3219

 eigenvalue-minimisations  :  2100
 total energy-change (2. order) :-0.3882518E-01  (-0.3411309E-02)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.9039208 magnetization 

  free energy =  -0.180779144132E+04  energy without entropy=  -0.180779144132E+04


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2299: real time      0.2312
  RMM-DIIS:  cpu time      1.0353: real time      1.0420
    ORTHCH:  cpu time      0.0570: real time      0.0573
       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      1.4445: real time      1.4535

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2845916E-02  (-0.2893311E-02)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.9051495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6686
  0.6686

  free energy =  -0.180779428724E+04  energy without entropy=  -0.180779428724E+04


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




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0670
    SETDIJ:  cpu time      0.0338: real time      0.0339
    EDDIAG:  cpu time      0.3197: real time      0.3217
  RMM-DIIS:  cpu time      1.1051: real time      1.1150
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6348: real time      1.6478

 eigenvalue-minimisations  :  1604
 total energy-change (2. order) :-0.4016113E-03  (-0.4167788E-03)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.9057574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7835
  0.7835  0.7835

  free energy =  -0.180779468885E+04  energy without entropy=  -0.180779468885E+04


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




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2271: real time      0.2284
  RMM-DIIS:  cpu time      0.8343: real time      0.8402
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1894: real time      1.1974

 eigenvalue-minimisations  :  1163
 total energy-change (2. order) :-0.5710394E-04  (-0.7106305E-04)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.9057574 magnetization 

  free energy =  -0.180779474595E+04  energy without entropy=  -0.180779474595E+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      0.5828: real time      0.5862
    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  =     -1807.79474595 eV

  energy  without entropy=    -1807.79474595  energy(sigma->0) =    -1807.79474595
 
 d Force = 0.4305040E-01[-0.289E-01, 0.115E+00]  d Energy = 0.4207416E-01 0.976E-03
 d Force =-0.3221045E+01[-0.345E+01,-0.299E+01]  d Ewald  =-0.3221223E+01 0.178E-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    13.184628    1.122189
  FORCE total and by dimension   19.436881    9.726806
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.794746  see above
  kinetic energy EKIN   =        21.618574
  kin. lattice  EKIN_LAT=         0.000000  (temperature  559.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.176172 eV

  maximum distance moved by ions :      0.36E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
    WAVPRE:  cpu time      0.1906: real time      0.1978
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135779.25 KBytes
  max/ min on nodes  :       6970.66       4313.95

    ORTHCH:  cpu time      0.2234: real time      0.2248
     LOOP+:  cpu time      7.9144: real time      7.9838


--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.2638: real time      2.2787
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.3875: real time      2.4033

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.1117257E-01  (-0.5911147E-02)
 number of electron    1199.9999777 magnetization 
 augmentation part      -31.9015904 magnetization 

  free energy =  -0.180780586142E+04  energy without entropy=  -0.180780586142E+04


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0798: real time      0.0803
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2282: real time      0.2295
  RMM-DIIS:  cpu time      1.0453: real time      1.0533
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4739: real time      1.4844

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.3869820E-02  (-0.3918545E-02)
 number of electron    1199.9999777 magnetization 
 augmentation part      -31.9031780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6725
  0.6725

  free energy =  -0.180780973124E+04  energy without entropy=  -0.180780973124E+04


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




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2284: real time      0.2297
  RMM-DIIS:  cpu time      1.1597: real time      1.1680
    ORTHCH:  cpu time      0.0569: 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      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5668: real time      1.5776

 eigenvalue-minimisations  :  1621
 total energy-change (2. order) :-0.4845413E-03  (-0.5102692E-03)
 number of electron    1199.9999777 magnetization 
 augmentation part      -31.9039060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7889
  0.7889  0.7889

  free energy =  -0.180781021578E+04  energy without entropy=  -0.180781021578E+04


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




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      0.8738: real time      0.8799
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2294: real time      1.2377

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.8169476E-04  (-0.9703293E-04)
 number of electron    1199.9999777 magnetization 
 augmentation part      -31.9039060 magnetization 

  free energy =  -0.180781029747E+04  energy without entropy=  -0.180781029747E+04


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




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


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.5837: real time      0.5871
    FORCOR:  cpu time      0.1015: real time      0.1019
    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  =     -1807.81029747 eV

  energy  without entropy=    -1807.81029747  energy(sigma->0) =    -1807.81029747
 
 d Force = 0.1653392E-01[-0.567E-01, 0.898E-01]  d Energy = 0.1555152E-01 0.982E-03
 d Force =-0.2923977E+01[-0.318E+01,-0.266E+01]  d Ewald  =-0.2924163E+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    11.938114    1.083105
  FORCE total and by dimension   18.759935    9.064778
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.810297  see above
  kinetic energy EKIN   =        21.633526
  kin. lattice  EKIN_LAT=         0.000000  (temperature  559.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.176772 eV

  maximum distance moved by ions :      0.40E-02

 Prediction of Wavefunctions ALPHA= 1.954 BETA=-0.959
    WAVPRE:  cpu time      0.1929: real time      0.1996
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135776.41 KBytes
  max/ min on nodes  :       6968.73       4313.70

    ORTHCH:  cpu time      0.2247: real time      0.2262
     LOOP+:  cpu time      8.0029: real time      8.0670


--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.0758: real time      2.0901
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2006: real time      2.2158

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.3471030E-01  (-0.7101592E-02)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.9012265 magnetization 

  free energy =  -0.180777550548E+04  energy without entropy=  -0.180777550548E+04


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2297: real time      0.2313
  RMM-DIIS:  cpu time      1.0731: real time      1.0829
    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      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4836: real time      1.4959

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.4956142E-02  (-0.5008284E-02)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.9029901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6798
  0.6798

  free energy =  -0.180778046162E+04  energy without entropy=  -0.180778046162E+04


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




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0787
    SETDIJ:  cpu time      0.0211: real time      0.0212
    EDDIAG:  cpu time      0.2416: real time      0.2430
  RMM-DIIS:  cpu time      1.1071: real time      1.1157
    ORTHCH:  cpu time      0.0563: 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      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5575: real time      1.5687

 eigenvalue-minimisations  :  1631
 total energy-change (2. order) :-0.5787332E-03  (-0.6224324E-03)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.9038635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8166
  0.8166  0.8166

  free energy =  -0.180778104036E+04  energy without entropy=  -0.180778104036E+04


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




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      0.9052: real time      0.9120
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3129: real time      1.3223

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) :-0.1065484E-03  (-0.1241667E-03)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.9038994 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9465
  1.0944  1.0944  0.6507

  free energy =  -0.180778114690E+04  energy without entropy=  -0.180778114690E+04


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




--------------------------------------- Iteration     36(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      0.6778: real time      0.6881
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0355: real time      1.0481

 eigenvalue-minimisations  :   953
 total energy-change (2. order) :-0.1945215E-04  (-0.1987803E-04)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.9038994 magnetization 

  free energy =  -0.180778116636E+04  energy without entropy=  -0.180778116636E+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      0.5831: real time      0.5865
    FORCOR:  cpu time      0.1003: real time      0.1007
    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  =     -1807.78116636 eV

  energy  without entropy=    -1807.78116636  energy(sigma->0) =    -1807.78116636
 
 d Force =-0.2855283E-01[-0.106E+00, 0.494E-01]  d Energy =-0.2913112E-01 0.578E-03
 d Force =-0.2725851E+01[-0.302E+01,-0.244E+01]  d Ewald  =-0.2726102E+01 0.251E-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    10.886019    1.044961
  FORCE total and by dimension   18.099251    8.535088
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.781166  see above
  kinetic energy EKIN   =        21.603066
  kin. lattice  EKIN_LAT=         0.000000  (temperature  558.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.178100 eV

  maximum distance moved by ions :      0.44E-02

 Prediction of Wavefunctions ALPHA= 1.922 BETA=-0.928
    WAVPRE:  cpu time      0.1871: real time      0.2257
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135773.63 KBytes
  max/ min on nodes  :       6967.41       4312.17

    ORTHCH:  cpu time      0.2313: real time      0.2326
     LOOP+:  cpu time      8.9350: real time      9.0615


--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0617
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.2013: real time      2.2156
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.3289: real time      2.3441

 eigenvalue-minimisations  :  1956
 total energy-change (2. order) : 0.1047949E+00  (-0.1084856E-01)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9032958 magnetization 

  free energy =  -0.180767635202E+04  energy without entropy=  -0.180767635202E+04


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.0237: real time      1.0309
    ORTHCH:  cpu time      0.0559: real time      0.0562
       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      1.4341: real time      1.4438

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6158372E-02  (-0.6333221E-02)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9052108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9936
  0.9936

  free energy =  -0.180768251040E+04  energy without entropy=  -0.180768251040E+04


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




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.1233: real time      1.1312
    ORTHCH:  cpu time      0.0562: real time      0.0564
       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      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5335: real time      1.5439

 eigenvalue-minimisations  :  1650
 total energy-change (2. order) :-0.6651571E-03  (-0.7366988E-03)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9060161 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0843
  1.0843  1.0843

  free energy =  -0.180768317555E+04  energy without entropy=  -0.180768317555E+04


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




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      0.9296: real time      0.9370
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0493: real time      0.0497
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3377: real time      1.3478

 eigenvalue-minimisations  :  1305
 total energy-change (2. order) :-0.1319008E-03  (-0.1455442E-03)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9059143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0374
  1.1946  1.1946  0.7229

  free energy =  -0.180768330745E+04  energy without entropy=  -0.180768330745E+04


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




--------------------------------------- Iteration     37(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2277: real time      0.2292
  RMM-DIIS:  cpu time      0.7042: real time      0.7094
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0596: real time      1.0672

 eigenvalue-minimisations  :   979
 total energy-change (2. order) :-0.2652840E-04  (-0.2637372E-04)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9059143 magnetization 

  free energy =  -0.180768333398E+04  energy without entropy=  -0.180768333398E+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      0.5920: real time      0.5954
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1807.68333398 eV

  energy  without entropy=    -1807.68333398  energy(sigma->0) =    -1807.68333398
 
 d Force =-0.9756634E-01[-0.179E+00,-0.157E-01]  d Energy =-0.9783237E-01 0.266E-03
 d Force =-0.2640822E+01[-0.296E+01,-0.232E+01]  d Ewald  =-0.2641180E+01 0.358E-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    10.083826    1.011442
  FORCE total and by dimension   17.518681    8.133977
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.683334  see above
  kinetic energy EKIN   =        21.503670
  kin. lattice  EKIN_LAT=         0.000000  (temperature  556.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.179664 eV

  maximum distance moved by ions :      0.48E-02

 Prediction of Wavefunctions ALPHA= 1.900 BETA=-0.906
    WAVPRE:  cpu time      0.2404: real time      0.2478
    FEWALD:  cpu time      0.0095: real time      0.0096

 real space projection operators:
  total allocation   :     135780.77 KBytes
  max/ min on nodes  :       6966.01       4312.42

    ORTHCH:  cpu time      0.2841: real time      0.2856
     LOOP+:  cpu time      9.1560: real time      9.2265


--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.0521: real time      2.0661
       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      2.1780: real time      2.1928

 eigenvalue-minimisations  :  1932
 total energy-change (2. order) : 0.1971872E+00  (-0.1362576E-01)
 number of electron    1199.9999778 magnetization 
 augmentation part      -31.9087111 magnetization 

  free energy =  -0.180748612026E+04  energy without entropy=  -0.180748612026E+04


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.0219: real time      1.0289
    ORTHCH:  cpu time      0.0562: real time      0.0567
       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      1.4329: real time      1.4427

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7009580E-02  (-0.7074669E-02)
 number of electron    1199.9999778 magnetization 
 augmentation part      -31.9103598 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6799
  0.6799

  free energy =  -0.180749312984E+04  energy without entropy=  -0.180749312984E+04


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




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      1.1226: real time      1.1308
    ORTHCH:  cpu time      0.0542: real time      0.0607
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5280: real time      1.5449

 eigenvalue-minimisations  :  1604
 total energy-change (2. order) :-0.5905393E-03  (-0.6894226E-03)
 number of electron    1199.9999778 magnetization 
 augmentation part      -31.9111629 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6258
  0.6258  0.6258

  free energy =  -0.180749372038E+04  energy without entropy=  -0.180749372038E+04


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




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0839: real time      0.0849
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      0.9461: real time      0.9525
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3780: real time      1.3873

 eigenvalue-minimisations  :  1322
 total energy-change (2. order) :-0.1238902E-03  (-0.1403550E-03)
 number of electron    1199.9999778 magnetization 
 augmentation part      -31.9113245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8803
  0.7038  0.9685  0.9685

  free energy =  -0.180749384427E+04  energy without entropy=  -0.180749384427E+04


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




--------------------------------------- Iteration     38(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2257: real time      0.2276
  RMM-DIIS:  cpu time      0.6930: real time      0.6978
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.0465: real time      1.0539

 eigenvalue-minimisations  :   969
 total energy-change (2. order) :-0.1602622E-04  (-0.2405068E-04)
 number of electron    1199.9999778 magnetization 
 augmentation part      -31.9113245 magnetization 

  free energy =  -0.180749386030E+04  energy without entropy=  -0.180749386030E+04


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




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


    CHARGE:  cpu time      0.0512: real time      0.0516
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5818: real time      0.5853
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1807.49386030 eV

  energy  without entropy=    -1807.49386030  energy(sigma->0) =    -1807.49386030
 
 d Force =-0.1892281E+00[-0.275E+00,-0.103E+00]  d Energy =-0.1894737E+00 0.246E-03
 d Force =-0.2662670E+01[-0.300E+01,-0.232E+01]  d Ewald  =-0.2663134E+01 0.464E-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     9.595990    0.992170
  FORCE total and by dimension   17.184884    7.847931
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.493860  see above
  kinetic energy EKIN   =        21.313094
  kin. lattice  EKIN_LAT=         0.000000  (temperature  551.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.180767 eV

  maximum distance moved by ions :      0.50E-02

 Prediction of Wavefunctions ALPHA= 1.896 BETA=-0.904
    WAVPRE:  cpu time      0.1928: real time      0.1997
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135772.38 KBytes
  max/ min on nodes  :       6966.83       4310.94

    ORTHCH:  cpu time      0.2236: real time      0.2248
     LOOP+:  cpu time      8.9047: real time      8.9789


--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.0579: real time      2.0722
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1848: real time      2.2001

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.3051918E+00  (-0.1659967E-01)
 number of electron    1199.9999779 magnetization 
 augmentation part      -31.9169336 magnetization 

  free energy =  -0.180718865246E+04  energy without entropy=  -0.180718865246E+04


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.0246: real time      1.0316
    ORTHCH:  cpu time      0.0567: real time      0.0570
       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      1.4335: real time      1.4430

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7858970E-02  (-0.7943433E-02)
 number of electron    1199.9999779 magnetization 
 augmentation part      -31.9182029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8341
  0.8341

  free energy =  -0.180719651144E+04  energy without entropy=  -0.180719651144E+04


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




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0870: real time      0.0876
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2264: real time      0.2280
  RMM-DIIS:  cpu time      1.1065: real time      1.1143
    ORTHCH:  cpu time      0.0575: real time      0.0577
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0534: real time      0.0536
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5441: real time      1.5545

 eigenvalue-minimisations  :  1623
 total energy-change (2. order) :-0.6457316E-03  (-0.7498426E-03)
 number of electron    1199.9999779 magnetization 
 augmentation part      -31.9188692 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0965
  1.0965  1.0965

  free energy =  -0.180719715717E+04  energy without entropy=  -0.180719715717E+04


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




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3108: real time      0.3132
  RMM-DIIS:  cpu time      0.9670: real time      0.9735
    ORTHCH:  cpu time      0.0630: real time      0.0633
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4625: real time      1.4725

 eigenvalue-minimisations  :  1325
 total energy-change (2. order) :-0.1531127E-03  (-0.1588365E-03)
 number of electron    1199.9999779 magnetization 
 augmentation part      -31.9188540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1450
  1.3546  1.3546  0.7260

  free energy =  -0.180719731028E+04  energy without entropy=  -0.180719731028E+04


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




--------------------------------------- Iteration     39(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0231: real time      0.0232
    EDDIAG:  cpu time      0.2334: real time      0.2352
  RMM-DIIS:  cpu time      0.6945: real time      0.7051
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.0674: real time      1.0807

 eigenvalue-minimisations  :   975
 total energy-change (2. order) :-0.2370066E-04  (-0.2248053E-04)
 number of electron    1199.9999779 magnetization 
 augmentation part      -31.9188540 magnetization 

  free energy =  -0.180719733398E+04  energy without entropy=  -0.180719733398E+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      0.5833: real time      0.5871
    FORCOR:  cpu time      0.0996: real time      0.0999
    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  =     -1807.19733398 eV

  energy  without entropy=    -1807.19733398  energy(sigma->0) =    -1807.19733398
 
 d Force =-0.2962181E+00[-0.383E+00,-0.210E+00]  d Energy =-0.2965263E+00 0.308E-03
 d Force =-0.2765685E+01[-0.312E+01,-0.242E+01]  d Ewald  =-0.2766202E+01 0.518E-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     9.463422    0.994137
  FORCE total and by dimension   17.218959    7.681675
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.197334  see above
  kinetic energy EKIN   =        21.016278
  kin. lattice  EKIN_LAT=         0.000000  (temperature  543.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.181056 eV

  maximum distance moved by ions :      0.53E-02

 Prediction of Wavefunctions ALPHA= 1.923 BETA=-0.933
    WAVPRE:  cpu time      0.1848: real time      0.2181
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135767.90 KBytes
  max/ min on nodes  :       6965.52       4308.96

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time      9.0271: real time      9.1311


--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.0252: real time      2.0388
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1485: real time      2.1631

 eigenvalue-minimisations  :  1908
 total energy-change (2. order) : 0.4159614E+00  (-0.1917756E-01)
 number of electron    1199.9999778 magnetization 
 augmentation part      -31.9283608 magnetization 

  free energy =  -0.180678134893E+04  energy without entropy=  -0.180678134893E+04


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0626
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.0517: real time      1.0592
    ORTHCH:  cpu time      0.0538: real time      0.0541
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4632: real time      1.4744

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8545035E-02  (-0.8736408E-02)
 number of electron    1199.9999778 magnetization 
 augmentation part      -31.9295257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9157
  0.9157

  free energy =  -0.180678989396E+04  energy without entropy=  -0.180678989396E+04


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




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2287: real time      0.2300
  RMM-DIIS:  cpu time      1.1017: real time      1.1093
    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      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5114: real time      1.5213

 eigenvalue-minimisations  :  1620
 total energy-change (2. order) :-0.6359123E-03  (-0.7662812E-03)
 number of electron    1199.9999778 magnetization 
 augmentation part      -31.9300750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9457
  0.9457  0.9457

  free energy =  -0.180679052987E+04  energy without entropy=  -0.180679052987E+04


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




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      0.9771: real time      0.9838
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3846: real time      1.3938

 eigenvalue-minimisations  :  1346
 total energy-change (2. order) :-0.1529860E-03  (-0.1652460E-03)
 number of electron    1199.9999778 magnetization 
 augmentation part      -31.9301665 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9917
  0.7548  1.1102  1.1102

  free energy =  -0.180679068286E+04  energy without entropy=  -0.180679068286E+04


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




--------------------------------------- Iteration     40(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      0.7003: real time      0.7053
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.0553: real time      1.0625

 eigenvalue-minimisations  :   975
 total energy-change (2. order) :-0.2551384E-04  (-0.2718630E-04)
 number of electron    1199.9999778 magnetization 
 augmentation part      -31.9301665 magnetization 

  free energy =  -0.180679070837E+04  energy without entropy=  -0.180679070837E+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      0.5834: real time      0.5868
    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  =     -1806.79070837 eV

  energy  without entropy=    -1806.79070837  energy(sigma->0) =    -1806.79070837
 
 d Force =-0.4060351E+00[-0.490E+00,-0.322E+00]  d Energy =-0.4066256E+00 0.591E-03
 d Force =-0.2912009E+01[-0.326E+01,-0.256E+01]  d Ewald  =-0.2912474E+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     9.664443    1.020137
  FORCE total and by dimension   17.669290    7.605759
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.790708  see above
  kinetic energy EKIN   =        20.610483
  kin. lattice  EKIN_LAT=         0.000000  (temperature  533.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.180226 eV

  maximum distance moved by ions :      0.54E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   553.252
 mean temperature <T/S>/<1/S>  :   553.252

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.993
    WAVPRE:  cpu time      0.1953: real time      0.2086
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135775.01 KBytes
  max/ min on nodes  :       6965.64       4309.55

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.9088: real time      8.9847


--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.0448: real time      2.0586
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.1710: real time      2.1857

 eigenvalue-minimisations  :  1908
 total energy-change (2. order) : 0.5166022E+00  (-0.2487630E-01)
 number of electron    1199.9999776 magnetization 
 augmentation part      -31.9443813 magnetization 

  free energy =  -0.180627408067E+04  energy without entropy=  -0.180627408067E+04


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




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0586
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2644: real time      0.2661
  RMM-DIIS:  cpu time      1.0730: real time      1.0802
    ORTHCH:  cpu time      0.0557: real time      0.0559
       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      1.5158: real time      1.5256

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9614980E-02  (-0.9668776E-02)
 number of electron    1199.9999776 magnetization 
 augmentation part      -31.9435582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6218
  0.6218

  free energy =  -0.180628369566E+04  energy without entropy=  -0.180628369566E+04


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




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0105: real time      0.0106
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      1.1329: real time      1.1421
    ORTHCH:  cpu time      0.0485: real time      0.0864
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0515: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5330: real time      1.5825

 eigenvalue-minimisations  :  1663
 total energy-change (2. order) :-0.7633821E-03  (-0.8884697E-03)
 number of electron    1199.9999776 magnetization 
 augmentation part      -31.9435398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8057
  0.8057  0.8057

  free energy =  -0.180628445904E+04  energy without entropy=  -0.180628445904E+04


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




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0721: real time      0.0751
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      0.9882: real time      0.9951
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0488: real time      0.0490
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4074: real time      1.4192

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1742677E-03  (-0.1864927E-03)
 number of electron    1199.9999776 magnetization 
 augmentation part      -31.9437252 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1263
  0.7423  1.3183  1.3183

  free energy =  -0.180628463330E+04  energy without entropy=  -0.180628463330E+04


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




--------------------------------------- Iteration     41(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      0.7339: real time      0.7392
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0902: real time      1.0977

 eigenvalue-minimisations  :   979
 total energy-change (2. order) :-0.2313258E-04  (-0.2436419E-04)
 number of electron    1199.9999776 magnetization 
 augmentation part      -31.9437252 magnetization 

  free energy =  -0.180628465644E+04  energy without entropy=  -0.180628465644E+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      0.5835: real time      0.5870
    FORCOR:  cpu time      0.1009: 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  =     -1806.28465644 eV

  energy  without entropy=    -1806.28465644  energy(sigma->0) =    -1806.28465644
 
 d Force =-0.5056473E+00[-0.584E+00,-0.427E+00]  d Energy =-0.5060519E+00 0.405E-03
 d Force =-0.3059399E+01[-0.340E+01,-0.272E+01]  d Ewald  =-0.3059716E+01 0.316E-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    10.153295    1.067503
  FORCE total and by dimension   18.489689    7.610626
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.284656  see above
  kinetic energy EKIN   =        20.105840
  kin. lattice  EKIN_LAT=         0.000000  (temperature  520.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.178816 eV

  maximum distance moved by ions :      0.55E-02

 Prediction of Wavefunctions ALPHA= 2.048 BETA=-1.059
    WAVPRE:  cpu time      0.1934: real time      0.2008
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135779.21 KBytes
  max/ min on nodes  :       6966.54       4310.45

    ORTHCH:  cpu time      0.2231: real time      0.2246
     LOOP+:  cpu time      9.0621: real time      9.1745


--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.0637: real time      2.0785
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.1887: real time      2.2045

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.5938716E+00  (-0.3020812E-01)
 number of electron    1199.9999772 magnetization 
 augmentation part      -31.9606340 magnetization 

  free energy =  -0.180569076167E+04  energy without entropy=  -0.180569076167E+04


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




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1002: real time      0.1008
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.3062: real time      0.3095
  RMM-DIIS:  cpu time      1.0330: real time      1.0399
    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      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5611: real time      1.5725

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9884126E-02  (-0.1027821E-01)
 number of electron    1199.9999772 magnetization 
 augmentation part      -31.9601860 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0908
  1.0908

  free energy =  -0.180570064580E+04  energy without entropy=  -0.180570064580E+04


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




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      1.1338: real time      1.1419
    ORTHCH:  cpu time      0.0568: real time      0.0570
       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      1.5442: real time      1.5547

 eigenvalue-minimisations  :  1651
 total energy-change (2. order) :-0.7713866E-03  (-0.9224735E-03)
 number of electron    1199.9999772 magnetization 
 augmentation part      -31.9601751 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3202
  1.3202  1.3202

  free energy =  -0.180570141718E+04  energy without entropy=  -0.180570141718E+04


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




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      1.0021: real time      1.0100
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4136: real time      1.4241

 eigenvalue-minimisations  :  1407
 total energy-change (2. order) :-0.1949660E-03  (-0.1983066E-03)
 number of electron    1199.9999772 magnetization 
 augmentation part      -31.9602301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3113
  0.8638  1.5351  1.5351

  free energy =  -0.180570161215E+04  energy without entropy=  -0.180570161215E+04


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




--------------------------------------- Iteration     42(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      0.7004: real time      0.7101
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.0569: real time      1.0689

 eigenvalue-minimisations  :   982
 total energy-change (2. order) :-0.2875517E-04  (-0.2997683E-04)
 number of electron    1199.9999772 magnetization 
 augmentation part      -31.9602301 magnetization 

  free energy =  -0.180570164091E+04  energy without entropy=  -0.180570164091E+04


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




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


    CHARGE:  cpu time      0.0514: real time      0.0516
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6332: real time      0.6420
    FORCOR:  cpu time      0.1015: 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  =     -1805.70164091 eV

  energy  without entropy=    -1805.70164091  energy(sigma->0) =    -1805.70164091
 
 d Force =-0.5826130E+00[-0.652E+00,-0.513E+00]  d Energy =-0.5830155E+00 0.403E-03
 d Force =-0.3169526E+01[-0.349E+01,-0.284E+01]  d Ewald  =-0.3169626E+01 0.100E-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    10.839094    1.128399
  FORCE total and by dimension   19.544443    7.990880
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.701641  see above
  kinetic energy EKIN   =        19.524774
  kin. lattice  EKIN_LAT=         0.000000  (temperature  505.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.176867 eV

  maximum distance moved by ions :      0.55E-02

 Prediction of Wavefunctions ALPHA= 2.085 BETA=-1.094
    WAVPRE:  cpu time      0.1846: real time      0.2239
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135775.52 KBytes
  max/ min on nodes  :       6965.81       4310.55

    ORTHCH:  cpu time      0.2630: real time      0.2645
     LOOP+:  cpu time      9.1889: real time      9.3046


--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0623
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.0551: real time      2.0697
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1834: real time      2.1989

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.6413014E+00  (-0.3706788E-01)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.9797636 magnetization 

  free energy =  -0.180506031075E+04  energy without entropy=  -0.180506031075E+04


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




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      1.0236: real time      1.0310
    ORTHCH:  cpu time      0.0570: real time      0.0576
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4364: real time      1.4467

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1074244E-01  (-0.1076527E-01)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.9781625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5788
  0.5788

  free energy =  -0.180507105319E+04  energy without entropy=  -0.180507105319E+04


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




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.1533: real time      1.1611
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5656: real time      1.5759

 eigenvalue-minimisations  :  1675
 total energy-change (2. order) :-0.7763605E-03  (-0.9330520E-03)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.9775561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0863
  1.0863  1.0863

  free energy =  -0.180507182955E+04  energy without entropy=  -0.180507182955E+04


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




--------------------------------------- Iteration     43(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0629: real time      0.0634
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2487: real time      0.2501
  RMM-DIIS:  cpu time      1.0257: real time      1.0327
    ORTHCH:  cpu time      0.0552: real time      0.0554
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4585: real time      1.4680

 eigenvalue-minimisations  :  1445
 total energy-change (2. order) :-0.1436218E-03  (-0.1970296E-03)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.9781045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3532
  1.6450  1.6450  0.7697

  free energy =  -0.180507197317E+04  energy without entropy=  -0.180507197317E+04


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




--------------------------------------- Iteration     43(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2310: real time      0.2327
  RMM-DIIS:  cpu time      0.7207: real time      0.7257
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.0799: real time      1.0876

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.2457532E-04  (-0.2970615E-04)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.9781045 magnetization 

  free energy =  -0.180507199775E+04  energy without entropy=  -0.180507199775E+04


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




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


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5827: real time      0.5864
    FORCOR:  cpu time      0.1016: real time      0.1020
    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  =     -1805.07199775 eV

  energy  without entropy=    -1805.07199775  energy(sigma->0) =    -1805.07199775
 
 d Force =-0.6292041E+00[-0.689E+00,-0.569E+00]  d Energy =-0.6296432E+00 0.439E-03
 d Force =-0.3214826E+01[-0.352E+01,-0.291E+01]  d Ewald  =-0.3214678E+01-0.148E-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    11.651621    1.195158
  FORCE total and by dimension   20.700738    8.607529
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.071998  see above
  kinetic energy EKIN   =        18.897406
  kin. lattice  EKIN_LAT=         0.000000  (temperature  488.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.174591 eV

  maximum distance moved by ions :      0.55E-02

 Prediction of Wavefunctions ALPHA= 2.090 BETA=-1.097
    WAVPRE:  cpu time      0.1851: real time      0.2267
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135783.60 KBytes
  max/ min on nodes  :       6966.81       4309.09

    ORTHCH:  cpu time      0.2217: real time      0.2231
     LOOP+:  cpu time      9.0573: real time      9.1627


--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.0476: real time      2.0630
       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      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1706: real time      2.1870

 eigenvalue-minimisations  :  1932
 total energy-change (2. order) : 0.6541739E+00  (-0.3572298E-01)
 number of electron    1199.9999772 magnetization 
 augmentation part      -31.9992483 magnetization 

  free energy =  -0.180441779931E+04  energy without entropy=  -0.180441779931E+04


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




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2317: real time      0.2331
  RMM-DIIS:  cpu time      1.0240: real time      1.0314
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4379: real time      1.4479

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1040613E-01  (-0.1073806E-01)
 number of electron    1199.9999772 magnetization 
 augmentation part      -31.9978270 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9508
  0.9508

  free energy =  -0.180442820544E+04  energy without entropy=  -0.180442820544E+04


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




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      1.2096: real time      1.2203
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0635: real time      0.0638
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6327: real time      1.6461

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8560091E-03  (-0.9926389E-03)
 number of electron    1199.9999772 magnetization 
 augmentation part      -31.9973290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0995
  1.0995  1.0995

  free energy =  -0.180442906145E+04  energy without entropy=  -0.180442906145E+04


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




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      0.9871: real time      0.9937
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4004: real time      1.4096

 eigenvalue-minimisations  :  1393
 total energy-change (2. order) :-0.1908078E-03  (-0.1990542E-03)
 number of electron    1199.9999772 magnetization 
 augmentation part      -31.9974955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0853
  1.2831  1.2831  0.6896

  free energy =  -0.180442925226E+04  energy without entropy=  -0.180442925226E+04


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




--------------------------------------- Iteration     44(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      0.7268: real time      0.7317
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.0858: real time      1.0929

 eigenvalue-minimisations  :   993
 total energy-change (2. order) :-0.3198060E-04  (-0.3221355E-04)
 number of electron    1199.9999772 magnetization 
 augmentation part      -31.9974955 magnetization 

  free energy =  -0.180442928424E+04  energy without entropy=  -0.180442928424E+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      0.5854: real time      0.5889
    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  =     -1804.42928424 eV

  energy  without entropy=    -1804.42928424  energy(sigma->0) =    -1804.42928424
 
 d Force =-0.6423312E+00[-0.693E+00,-0.592E+00]  d Energy =-0.6427135E+00 0.382E-03
 d Force =-0.3180941E+01[-0.346E+01,-0.290E+01]  d Ewald  =-0.3180563E+01-0.377E-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    12.512120    1.259312
  FORCE total and by dimension   21.811924    9.180720
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.429284  see above
  kinetic energy EKIN   =        18.256881
  kin. lattice  EKIN_LAT=         0.000000  (temperature  472.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.172404 eV

  maximum distance moved by ions :      0.55E-02

 Prediction of Wavefunctions ALPHA= 2.073 BETA=-1.078
    WAVPRE:  cpu time      0.1897: real time      0.2070
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135777.98 KBytes
  max/ min on nodes  :       6969.96       4309.42

    ORTHCH:  cpu time      0.2239: real time      0.2251
     LOOP+:  cpu time      9.0714: real time      9.1540


--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.1018: real time      2.1167
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.2278: real time      2.2435

 eigenvalue-minimisations  :  1884
 total energy-change (2. order) : 0.6349399E+00  (-0.3593646E-01)
 number of electron    1199.9999774 magnetization 
 augmentation part      -32.0176252 magnetization 

  free energy =  -0.180379431240E+04  energy without entropy=  -0.180379431240E+04


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




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1181: real time      0.1197
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2263: real time      0.2282
  RMM-DIIS:  cpu time      1.0224: real time      1.0306
    ORTHCH:  cpu time      0.0565: real time      0.0568
       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      1.4884: real time      1.5008

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1013804E-01  (-0.1016104E-01)
 number of electron    1199.9999774 magnetization 
 augmentation part      -32.0167791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6777
  0.6777

  free energy =  -0.180380445044E+04  energy without entropy=  -0.180380445044E+04


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




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      1.1501: real time      1.1589
    ORTHCH:  cpu time      0.0571: real time      0.0576
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5606: real time      1.5722

 eigenvalue-minimisations  :  1699
 total energy-change (2. order) :-0.8259572E-03  (-0.9481042E-03)
 number of electron    1199.9999774 magnetization 
 augmentation part      -32.0165547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0100
  1.0100  1.0100

  free energy =  -0.180380527639E+04  energy without entropy=  -0.180380527639E+04


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




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2299: real time      0.2316
  RMM-DIIS:  cpu time      0.9827: real time      0.9901
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3925: real time      1.4027

 eigenvalue-minimisations  :  1399
 total energy-change (2. order) :-0.1842820E-03  (-0.1994532E-03)
 number of electron    1199.9999774 magnetization 
 augmentation part      -32.0168295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2733
  1.5369  1.5369  0.7462

  free energy =  -0.180380546068E+04  energy without entropy=  -0.180380546068E+04


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




--------------------------------------- Iteration     45(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      0.7052: real time      0.7129
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.0615: real time      1.0716

 eigenvalue-minimisations  :   979
 total energy-change (2. order) :-0.2634791E-04  (-0.2560041E-04)
 number of electron    1199.9999774 magnetization 
 augmentation part      -32.0168295 magnetization 

  free energy =  -0.180380548702E+04  energy without entropy=  -0.180380548702E+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      0.5862: real time      0.5898
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1803.80548702 eV

  energy  without entropy=    -1803.80548702  energy(sigma->0) =    -1803.80548702
 
 d Force =-0.6235402E+00[-0.666E+00,-0.581E+00]  d Energy =-0.6237972E+00 0.257E-03
 d Force =-0.3070290E+01[-0.333E+01,-0.281E+01]  d Ewald  =-0.3069731E+01-0.559E-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    13.366414    1.314614
  FORCE total and by dimension   22.769777    9.771439
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1803.805487  see above
  kinetic energy EKIN   =        17.634857
  kin. lattice  EKIN_LAT=         0.000000  (temperature  456.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170630 eV

  maximum distance moved by ions :      0.54E-02

 Prediction of Wavefunctions ALPHA= 2.048 BETA=-1.052
    WAVPRE:  cpu time      0.1837: real time      0.2331
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135766.66 KBytes
  max/ min on nodes  :       6970.88       4307.48

    ORTHCH:  cpu time      0.2242: real time      0.2256
     LOOP+:  cpu time      9.0675: real time      9.1880


--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.0855: real time      2.1003
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      2.2112: real time      2.2269

 eigenvalue-minimisations  :  1884
 total energy-change (2. order) : 0.5892184E+00  (-0.3105640E-01)
 number of electron    1199.9999776 magnetization 
 augmentation part      -32.0373594 magnetization 

  free energy =  -0.180321624228E+04  energy without entropy=  -0.180321624228E+04


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




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0867: real time      0.0873
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2830: real time      0.2845
  RMM-DIIS:  cpu time      1.0343: real time      1.0414
    ORTHCH:  cpu time      0.0566: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0519
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5258: real time      1.5364

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9439831E-02  (-0.9666350E-02)
 number of electron    1199.9999776 magnetization 
 augmentation part      -32.0363959 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9620
  0.9620

  free energy =  -0.180322568211E+04  energy without entropy=  -0.180322568211E+04


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




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2277: real time      0.2290
  RMM-DIIS:  cpu time      1.1322: real time      1.1402
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5401: real time      1.5508

 eigenvalue-minimisations  :  1673
 total energy-change (2. order) :-0.7522617E-03  (-0.8604782E-03)
 number of electron    1199.9999776 magnetization 
 augmentation part      -32.0362608 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0750
  1.0750  1.0750

  free energy =  -0.180322643437E+04  energy without entropy=  -0.180322643437E+04


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




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      0.9747: real time      0.9816
    ORTHCH:  cpu time      0.0566: real time      0.0570
       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      1.3849: real time      1.3944

 eigenvalue-minimisations  :  1386
 total energy-change (2. order) :-0.1718127E-03  (-0.1750984E-03)
 number of electron    1199.9999776 magnetization 
 augmentation part      -32.0363124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0695
  1.2592  1.2592  0.6899

  free energy =  -0.180322660619E+04  energy without entropy=  -0.180322660619E+04


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




--------------------------------------- Iteration     46(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      0.7100: real time      0.7148
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.0666: real time      1.0736

 eigenvalue-minimisations  :   972
 total energy-change (2. order) :-0.2874466E-04  (-0.2825409E-04)
 number of electron    1199.9999776 magnetization 
 augmentation part      -32.0363124 magnetization 

  free energy =  -0.180322663493E+04  energy without entropy=  -0.180322663493E+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      0.5857: real time      0.5892
    FORCOR:  cpu time      0.1163: real time      0.1167
    FORHAR:  cpu time      0.0533: 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  =     -1803.22663493 eV

  energy  without entropy=    -1803.22663493  energy(sigma->0) =    -1803.22663493
 
 d Force =-0.5785890E+00[-0.615E+00,-0.542E+00]  d Energy =-0.5788521E+00 0.263E-03
 d Force =-0.2898030E+01[-0.315E+01,-0.265E+01]  d Ewald  =-0.2897351E+01-0.679E-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    14.153553    1.356013
  FORCE total and by dimension   23.486832   10.545906
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1803.226635  see above
  kinetic energy EKIN   =        17.057281
  kin. lattice  EKIN_LAT=         0.000000  (temperature  441.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169354 eV

  maximum distance moved by ions :      0.53E-02

 Prediction of Wavefunctions ALPHA= 2.020 BETA=-1.024
    WAVPRE:  cpu time      0.2172: real time      0.2251
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135778.74 KBytes
  max/ min on nodes  :       6971.35       4308.11

    ORTHCH:  cpu time      0.2398: real time      0.2411
     LOOP+:  cpu time      9.1344: real time      9.2074


--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.0442: real time      2.0580
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0510: real time      0.0515
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.1694: real time      2.1843

 eigenvalue-minimisations  :  1932
 total energy-change (2. order) : 0.5258917E+00  (-0.2519645E-01)
 number of electron    1199.9999779 magnetization 
 augmentation part      -32.0547173 magnetization 

  free energy =  -0.180270071448E+04  energy without entropy=  -0.180270071448E+04


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




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      1.0258: real time      1.0333
    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      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4362: real time      1.4465

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8712277E-02  (-0.8706460E-02)
 number of electron    1199.9999779 magnetization 
 augmentation part      -32.0543819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6667
  0.6667

  free energy =  -0.180270942676E+04  energy without entropy=  -0.180270942676E+04


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




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2286: real time      0.2302
  RMM-DIIS:  cpu time      1.1462: real time      1.1553
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5568: real time      1.5686

 eigenvalue-minimisations  :  1683
 total energy-change (2. order) :-0.6233733E-03  (-0.7304777E-03)
 number of electron    1199.9999779 magnetization 
 augmentation part      -32.0543726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0494
  1.0494  1.0494

  free energy =  -0.180271005013E+04  energy without entropy=  -0.180271005013E+04


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




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2280: real time      0.2298
  RMM-DIIS:  cpu time      0.9490: real time      0.9559
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0649: real time      0.0652
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3700: real time      1.3809

 eigenvalue-minimisations  :  1366
 total energy-change (2. order) :-0.1442110E-03  (-0.1549618E-03)
 number of electron    1199.9999779 magnetization 
 augmentation part      -32.0546979 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2607
  1.5275  1.5275  0.7269

  free energy =  -0.180271019434E+04  energy without entropy=  -0.180271019434E+04


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




--------------------------------------- Iteration     47(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2297: real time      0.2313
  RMM-DIIS:  cpu time      0.7418: real time      0.7469
    ORTHCH:  cpu time      0.0610: real time      0.0613
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1045: real time      1.1121

 eigenvalue-minimisations  :   956
 total energy-change (2. order) :-0.2370409E-04  (-0.2049433E-04)
 number of electron    1199.9999779 magnetization 
 augmentation part      -32.0546979 magnetization 

  free energy =  -0.180271021805E+04  energy without entropy=  -0.180271021805E+04


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




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


    CHARGE:  cpu time      0.0509: real time      0.0511
    FORLOC:  cpu time      0.0705: real time      0.0706
    FORNL :  cpu time      0.5776: real time      0.5809
    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  =     -1802.71021805 eV

  energy  without entropy=    -1802.71021805  energy(sigma->0) =    -1802.71021805
 
 d Force =-0.5162376E+00[-0.550E+00,-0.483E+00]  d Energy =-0.5164169E+00 0.179E-03
 d Force =-0.2690257E+01[-0.293E+01,-0.245E+01]  d Ewald  =-0.2689538E+01-0.719E-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    14.825748    1.381584
  FORCE total and by dimension   23.929730   11.230367
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.710218  see above
  kinetic energy EKIN   =        16.541480
  kin. lattice  EKIN_LAT=         0.000000  (temperature  427.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.168738 eV

  maximum distance moved by ions :      0.51E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
    WAVPRE:  cpu time      0.1838: real time      0.2185
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135780.33 KBytes
  max/ min on nodes  :       6973.25       4308.11

    ORTHCH:  cpu time      0.2233: real time      0.2247
     LOOP+:  cpu time      8.9975: real time      9.0970


--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.0463: real time      2.0606
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.1713: real time      2.1865

 eigenvalue-minimisations  :  1908
 total energy-change (2. order) : 0.4549223E+00  (-0.1988250E-01)
 number of electron    1199.9999789 magnetization 
 augmentation part      -32.0719943 magnetization 

  free energy =  -0.180225527202E+04  energy without entropy=  -0.180225527202E+04


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




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0672
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      1.0624: real time      1.0698
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4736: real time      1.4900

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7727911E-02  (-0.7892611E-02)
 number of electron    1199.9999788 magnetization 
 augmentation part      -32.0721473 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9333
  0.9333

  free energy =  -0.180226299993E+04  energy without entropy=  -0.180226299993E+04


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




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      1.1100: real time      1.1179
    ORTHCH:  cpu time      0.0833: real time      0.0837
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5513: real time      1.5617

 eigenvalue-minimisations  :  1637
 total energy-change (2. order) :-0.5024005E-03  (-0.6037614E-03)
 number of electron    1199.9999788 magnetization 
 augmentation part      -32.0722868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0803
  1.0803  1.0803

  free energy =  -0.180226350233E+04  energy without entropy=  -0.180226350233E+04


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




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2292: real time      0.2314
  RMM-DIIS:  cpu time      0.9386: real time      0.9454
    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      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3494: real time      1.3595

 eigenvalue-minimisations  :  1353
 total energy-change (2. order) :-0.1349980E-03  (-0.1358790E-03)
 number of electron    1199.9999788 magnetization 
 augmentation part      -32.0723255 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1264
  1.3290  1.3290  0.7211

  free energy =  -0.180226363733E+04  energy without entropy=  -0.180226363733E+04


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




--------------------------------------- Iteration     48(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      0.7283: real time      0.7343
    ORTHCH:  cpu time      0.0593: real time      0.0597
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0882: real time      1.0965

 eigenvalue-minimisations  :   947
 total energy-change (2. order) :-0.1972624E-04  (-0.1861587E-04)
 number of electron    1199.9999788 magnetization 
 augmentation part      -32.0723255 magnetization 

  free energy =  -0.180226365705E+04  energy without entropy=  -0.180226365705E+04


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




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


    CHARGE:  cpu time      0.0491: real time      0.0494
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5808: real time      0.5842
    FORCOR:  cpu time      0.0997: real time      0.1001
    FORHAR:  cpu time      0.0492: real time      0.0493
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1802.26365705 eV

  energy  without entropy=    -1802.26365705  energy(sigma->0) =    -1802.26365705
 
 d Force =-0.4463486E+00[-0.479E+00,-0.414E+00]  d Energy =-0.4465610E+00 0.212E-03
 d Force =-0.2476820E+01[-0.272E+01,-0.223E+01]  d Ewald  =-0.2476150E+01-0.669E-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    15.348963    1.390565
  FORCE total and by dimension   24.085291   11.795808
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.263657  see above
  kinetic energy EKIN   =        16.095009
  kin. lattice  EKIN_LAT=         0.000000  (temperature  416.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.168648 eV

  maximum distance moved by ions :      0.49E-02

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.974
    WAVPRE:  cpu time      0.1863: real time      0.2211
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135772.35 KBytes
  max/ min on nodes  :       6974.38       4306.22

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.9885: real time      9.0954


--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.0795: real time      2.0933
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0527: real time      0.0529
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.2043: real time      2.2190

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.3856295E+00  (-0.1706963E-01)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.0871949 magnetization 

  free energy =  -0.180187800787E+04  energy without entropy=  -0.180187800787E+04


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




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2298: real time      0.2316
  RMM-DIIS:  cpu time      1.0231: real time      1.0304
    ORTHCH:  cpu time      0.0570: real time      0.0573
       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      1.4341: real time      1.4443

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7378868E-02  (-0.7385865E-02)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.0878352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7027
  0.7027

  free energy =  -0.180188538674E+04  energy without entropy=  -0.180188538674E+04


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




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2952: real time      0.2972
  RMM-DIIS:  cpu time      1.1700: real time      1.1786
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6461: real time      1.6578

 eigenvalue-minimisations  :  1677
 total energy-change (2. order) :-0.5314079E-03  (-0.6252105E-03)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.0881875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0678
  1.0678  1.0678

  free energy =  -0.180188591814E+04  energy without entropy=  -0.180188591814E+04


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




--------------------------------------- Iteration     49(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2280: real time      0.2296
  RMM-DIIS:  cpu time      0.9689: real time      0.9766
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.3785: real time      1.3889

 eigenvalue-minimisations  :  1353
 total energy-change (2. order) :-0.1181204E-03  (-0.1285139E-03)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.0881274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2195
  1.4669  1.4669  0.7248

  free energy =  -0.180188603626E+04  energy without entropy=  -0.180188603626E+04


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




--------------------------------------- Iteration     49(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      0.6902: real time      0.6951
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0453: real time      1.0526

 eigenvalue-minimisations  :   955
 total energy-change (2. order) :-0.2328563E-04  (-0.1963019E-04)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.0881274 magnetization 

  free energy =  -0.180188605955E+04  energy without entropy=  -0.180188605955E+04


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




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


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5846: real time      0.5881
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0493: 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  =     -1801.88605955 eV

  energy  without entropy=    -1801.88605955  energy(sigma->0) =    -1801.88605955
 
 d Force =-0.3773240E+00[-0.411E+00,-0.344E+00]  d Energy =-0.3775975E+00 0.274E-03
 d Force =-0.2286519E+01[-0.253E+01,-0.204E+01]  d Ewald  =-0.2285981E+01-0.539E-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    15.692807    1.384549
  FORCE total and by dimension   23.981100   12.211025
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.886060  see above
  kinetic energy EKIN   =        15.717134
  kin. lattice  EKIN_LAT=         0.000000  (temperature  406.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.168925 eV

  maximum distance moved by ions :      0.47E-02

 Prediction of Wavefunctions ALPHA= 1.951 BETA=-0.956
    WAVPRE:  cpu time      0.1917: real time      0.1981
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135776.55 KBytes
  max/ min on nodes  :       6974.87       4306.85

    ORTHCH:  cpu time      0.2286: real time      0.2300
     LOOP+:  cpu time      9.0577: real time      9.1299


--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.1741: real time      2.1884
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.2968: real time      2.3121

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.3229875E+00  (-0.1207930E-01)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.1015267 magnetization 

  free energy =  -0.180156304877E+04  energy without entropy=  -0.180156304877E+04


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




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2307: real time      0.2324
  RMM-DIIS:  cpu time      1.0246: real time      1.0321
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4359: real time      1.4463

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6623655E-02  (-0.6765123E-02)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.1026633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8741
  0.8741

  free energy =  -0.180156967243E+04  energy without entropy=  -0.180156967243E+04


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




--------------------------------------- Iteration     50(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      1.1123: real time      1.1221
    ORTHCH:  cpu time      0.0562: 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      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5197: real time      1.5320

 eigenvalue-minimisations  :  1641
 total energy-change (2. order) :-0.4711500E-03  (-0.5586245E-03)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.1030845 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0775
  1.0775  1.0775

  free energy =  -0.180157014358E+04  energy without entropy=  -0.180157014358E+04


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




--------------------------------------- Iteration     50(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2294: real time      0.2311
  RMM-DIIS:  cpu time      0.9896: real time      0.9967
    ORTHCH:  cpu time      0.0568: real time      0.0572
       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      1.4010: real time      1.4110

 eigenvalue-minimisations  :  1347
 total energy-change (2. order) :-0.1215495E-03  (-0.1267408E-03)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.1030031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0959
  1.2975  1.2975  0.6926

  free energy =  -0.180157026513E+04  energy without entropy=  -0.180157026513E+04


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




--------------------------------------- Iteration     50(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      0.6826: real time      0.6880
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.0394: real time      1.0470

 eigenvalue-minimisations  :   945
 total energy-change (2. order) :-0.1883353E-04  (-0.1759197E-04)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.1030031 magnetization 

  free energy =  -0.180157028396E+04  energy without entropy=  -0.180157028396E+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      0.5871: real time      0.5904
    FORCOR:  cpu time      0.1009: real time      0.1012
    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  =     -1801.57028396 eV

  energy  without entropy=    -1801.57028396  energy(sigma->0) =    -1801.57028396
 
 d Force =-0.3154009E+00[-0.351E+00,-0.280E+00]  d Energy =-0.3157756E+00 0.375E-03
 d Force =-0.2141325E+01[-0.240E+01,-0.188E+01]  d Ewald  =-0.2140975E+01-0.350E-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    15.840308    1.365535
  FORCE total and by dimension   23.651751   12.461733
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.570284  see above
  kinetic energy EKIN   =        15.400905
  kin. lattice  EKIN_LAT=         0.000000  (temperature  398.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169379 eV

  maximum distance moved by ions :      0.45E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   453.393
 mean temperature <T/S>/<1/S>  :   453.393

 Prediction of Wavefunctions ALPHA= 1.938 BETA=-0.943
    WAVPRE:  cpu time      0.1936: real time      0.2374
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135774.66 KBytes
  max/ min on nodes  :       6974.57       4307.66

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      9.0394: real time      9.1481


--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      2.1835: real time      2.1985
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.3165: real time      2.3324

 eigenvalue-minimisations  :  1980
 total energy-change (2. order) : 0.2707451E+00  (-0.9209578E-02)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1151006 magnetization 

  free energy =  -0.180129952000E+04  energy without entropy=  -0.180129952000E+04


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




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2290: real time      0.2308
  RMM-DIIS:  cpu time      1.0231: real time      1.0304
    ORTHCH:  cpu time      0.0583: real time      0.0585
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4349: real time      1.4450

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5981129E-02  (-0.6023003E-02)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1160130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7243
  0.7243

  free energy =  -0.180130550113E+04  energy without entropy=  -0.180130550113E+04


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




--------------------------------------- Iteration     51(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2301: real time      0.2318
  RMM-DIIS:  cpu time      1.1243: real time      1.1326
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5364: real time      1.5476

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4178737E-03  (-0.4996480E-03)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1164514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0610
  1.0610  1.0610

  free energy =  -0.180130591900E+04  energy without entropy=  -0.180130591900E+04


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




--------------------------------------- Iteration     51(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2287: real time      0.2303
  RMM-DIIS:  cpu time      0.9893: real time      0.9962
    ORTHCH:  cpu time      0.0580: real time      0.0584
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3991: real time      1.4089

 eigenvalue-minimisations  :  1337
 total energy-change (2. order) :-0.9785207E-04  (-0.1107659E-03)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1162552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1376
  1.3617  1.3617  0.6893

  free energy =  -0.180130601685E+04  energy without entropy=  -0.180130601685E+04


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




--------------------------------------- Iteration     51(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      0.6694: real time      0.6799
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.0263: real time      1.0392

 eigenvalue-minimisations  :   938
 total energy-change (2. order) :-0.1715001E-04  (-0.1504636E-04)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1162552 magnetization 

  free energy =  -0.180130603400E+04  energy without entropy=  -0.180130603400E+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      0.5808: real time      0.5847
    FORCOR:  cpu time      0.0995: real time      0.0999
    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  =     -1801.30603400 eV

  energy  without entropy=    -1801.30603400  energy(sigma->0) =    -1801.30603400
 
 d Force =-0.2639353E+00[-0.301E+00,-0.227E+00]  d Energy =-0.2642500E+00 0.315E-03
 d Force =-0.2054920E+01[-0.232E+01,-0.179E+01]  d Ewald  =-0.2054793E+01-0.126E-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    15.785747    1.335937
  FORCE total and by dimension   23.139100   12.537252
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.306034  see above
  kinetic energy EKIN   =        15.136016
  kin. lattice  EKIN_LAT=         0.000000  (temperature  391.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170018 eV

  maximum distance moved by ions :      0.42E-02

 Prediction of Wavefunctions ALPHA= 1.931 BETA=-0.936
    WAVPRE:  cpu time      0.1947: real time      0.2019
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135775.84 KBytes
  max/ min on nodes  :       6976.50       4308.04

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      9.0785: real time      9.1581


--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.0792: real time      2.0933
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.2045: real time      2.2196

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.2297157E+00  (-0.7221491E-02)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1264320 magnetization 

  free energy =  -0.180107630111E+04  energy without entropy=  -0.180107630106E+04


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




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2291: real time      0.2304
  RMM-DIIS:  cpu time      1.0230: real time      1.0300
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0516: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4338: real time      1.4436

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5077097E-02  (-0.5212069E-02)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1282117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8309
  0.8309

  free energy =  -0.180108137821E+04  energy without entropy=  -0.180108137814E+04


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




--------------------------------------- Iteration     52(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      1.1402: real time      1.1479
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5500: real time      1.5601

 eigenvalue-minimisations  :  1647
 total energy-change (2. order) :-0.3461545E-03  (-0.4325619E-03)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1286949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0066
  1.0066  1.0066

  free energy =  -0.180108172436E+04  energy without entropy=  -0.180108172431E+04


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




--------------------------------------- Iteration     52(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      0.9660: real time      0.9744
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3760: real time      1.3870

 eigenvalue-minimisations  :  1302
 total energy-change (2. order) :-0.8929875E-04  (-0.1007209E-03)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1286607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0246
  1.2353  1.2353  0.6034

  free energy =  -0.180108181366E+04  energy without entropy=  -0.180108181361E+04


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




--------------------------------------- Iteration     52(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2382: real time      0.2397
  RMM-DIIS:  cpu time      0.6912: real time      0.6957
    ORTHCH:  cpu time      0.0717: real time      0.0721
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.0803: real time      1.0872

 eigenvalue-minimisations  :   934
 total energy-change (2. order) :-0.1110709E-04  (-0.1290786E-04)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1286607 magnetization 

  free energy =  -0.180108182477E+04  energy without entropy=  -0.180108182472E+04


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




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


    CHARGE:  cpu time      0.0503: real time      0.0509
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5815: real time      0.5847
    FORCOR:  cpu time      0.0999: 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  =     -1801.08182477 eV

  energy  without entropy=    -1801.08182472  energy(sigma->0) =    -1801.08182474
 
 d Force =-0.2237139E+00[-0.263E+00,-0.185E+00]  d Energy =-0.2242092E+00 0.495E-03
 d Force =-0.2031544E+01[-0.231E+01,-0.175E+01]  d Ewald  =-0.2031644E+01 0.100E-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    15.530796    1.298016
  FORCE total and by dimension   22.482294   12.435677
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.081825  see above
  kinetic energy EKIN   =        14.911331
  kin. lattice  EKIN_LAT=         0.000000  (temperature  385.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170494 eV

  maximum distance moved by ions :      0.40E-02

 Prediction of Wavefunctions ALPHA= 1.928 BETA=-0.934
    WAVPRE:  cpu time      0.1925: real time      0.1998
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135773.73 KBytes
  max/ min on nodes  :       6976.27       4309.30

    ORTHCH:  cpu time      0.2240: real time      0.2259
     LOOP+:  cpu time      9.0089: real time      9.0798


--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.0681: real time      2.0827
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1935: real time      2.2090

 eigenvalue-minimisations  :  1956
 total energy-change (2. order) : 0.1993851E+00  (-0.4781287E-02)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1379713 magnetization 

  free energy =  -0.180088242853E+04  energy without entropy=  -0.180088242637E+04


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




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      1.0246: real time      1.0316
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4318: real time      1.4413

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4552225E-02  (-0.4614147E-02)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1388996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7068
  0.7068

  free energy =  -0.180088698075E+04  energy without entropy=  -0.180088697901E+04


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




--------------------------------------- Iteration     53(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2309
  RMM-DIIS:  cpu time      1.1386: real time      1.1462
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5489: real time      1.5593

 eigenvalue-minimisations  :  1647
 total energy-change (2. order) :-0.3357437E-03  (-0.4018073E-03)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1394937 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0082
  1.0082  1.0082

  free energy =  -0.180088731649E+04  energy without entropy=  -0.180088731462E+04


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




--------------------------------------- Iteration     53(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0620
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      0.9324: real time      0.9389
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2905: real time      1.2999

 eigenvalue-minimisations  :  1286
 total energy-change (2. order) :-0.7597506E-04  (-0.9226406E-04)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1394937 magnetization 

  free energy =  -0.180088739247E+04  energy without entropy=  -0.180088739083E+04


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




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


    CHARGE:  cpu time      0.0517: real time      0.0519
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5820: real time      0.5854
    FORCOR:  cpu time      0.1004: 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  =     -1800.88739247 eV

  energy  without entropy=    -1800.88739083  energy(sigma->0) =    -1800.88739165
 
 d Force =-0.1938807E+00[-0.234E+00,-0.154E+00]  d Energy =-0.1944323E+00 0.552E-03
 d Force =-0.2068418E+01[-0.235E+01,-0.178E+01]  d Ewald  =-0.2068730E+01 0.311E-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    15.090420    1.253884
  FORCE total and by dimension   21.717908   12.173709
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.887392  see above
  kinetic energy EKIN   =        14.716531
  kin. lattice  EKIN_LAT=         0.000000  (temperature  380.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170862 eV

  maximum distance moved by ions :      0.37E-02

 Prediction of Wavefunctions ALPHA= 1.930 BETA=-0.936
    WAVPRE:  cpu time      0.1913: real time      0.1983
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135778.98 KBytes
  max/ min on nodes  :       6976.20       4309.87

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      7.8068: real time      7.8678


--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0104: real time      0.0104
     EDDAV:  cpu time      2.1876: real time      2.2032
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.3110: real time      2.3275

 eigenvalue-minimisations  :  2100
 total energy-change (2. order) : 0.1782492E+00  (-0.3905996E-02)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1471341 magnetization 

  free energy =  -0.180070906728E+04  energy without entropy=  -0.180070904089E+04


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




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2304: real time      0.2320
  RMM-DIIS:  cpu time      1.0223: real time      1.0291
    ORTHCH:  cpu time      0.0569: 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      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4349: real time      1.4445

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4083863E-02  (-0.4151002E-02)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1489001 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6462
  0.6462

  free energy =  -0.180071315115E+04  energy without entropy=  -0.180071311832E+04


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




--------------------------------------- Iteration     54(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2455: real time      0.2469
  RMM-DIIS:  cpu time      1.1822: real time      1.1916
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6097: real time      1.6217

 eigenvalue-minimisations  :  1674
 total energy-change (2. order) :-0.3793078E-03  (-0.4290495E-03)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1493177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0087
  1.0087  1.0087

  free energy =  -0.180071353045E+04  energy without entropy=  -0.180071350194E+04


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




--------------------------------------- Iteration     54(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2268: real time      0.2282
  RMM-DIIS:  cpu time      0.9255: real time      0.9317
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2794: real time      1.2878

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.6832049E-04  (-0.8484234E-04)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1493177 magnetization 

  free energy =  -0.180071359878E+04  energy without entropy=  -0.180071356892E+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      0.5841: real time      0.5876
    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  =     -1800.71359878 eV

  energy  without entropy=    -1800.71356892  energy(sigma->0) =    -1800.71358385
 
 d Force =-0.1730848E+00[-0.214E+00,-0.133E+00]  d Energy =-0.1737937E+00 0.709E-03
 d Force =-0.2157686E+01[-0.245E+01,-0.187E+01]  d Ewald  =-0.2158167E+01 0.482E-03


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


    POTLOK:  cpu time      0.0754: real time      0.0761


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    14.494430    1.206202
  FORCE total and by dimension   20.892035   11.771382
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.713599  see above
  kinetic energy EKIN   =        14.542623
  kin. lattice  EKIN_LAT=         0.000000  (temperature  376.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170975 eV

  maximum distance moved by ions :      0.34E-02

 Prediction of Wavefunctions ALPHA= 1.936 BETA=-0.942
    WAVPRE:  cpu time      0.1975: real time      0.2040
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135776.59 KBytes
  max/ min on nodes  :       6978.94       4308.60

    ORTHCH:  cpu time      0.2279: real time      0.2292
     LOOP+:  cpu time      7.9868: real time      8.0505


--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.3252: real time      2.3409
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.4518: real time      2.4684

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.1642451E+00  (-0.3245071E-02)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.1559513 magnetization 

  free energy =  -0.180054928540E+04  energy without entropy=  -0.180054907696E+04


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




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0672
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2290: real time      0.2303
  RMM-DIIS:  cpu time      1.0561: real time      1.0630
    ORTHCH:  cpu time      0.0544: real time      0.0546
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0502: real time      0.0511
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.4644: real time      1.4808

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3392278E-02  (-0.3506970E-02)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.1575138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7486
  0.7486

  free energy =  -0.180055267768E+04  energy without entropy=  -0.180055243672E+04


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




--------------------------------------- Iteration     55(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      1.1282: real time      1.1366
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0527: real time      0.0529
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5381: real time      1.5490

 eigenvalue-minimisations  :  1663
 total energy-change (2. order) :-0.3239459E-03  (-0.3684373E-03)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.1577774 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9766
  0.9766  0.9766

  free energy =  -0.180055300163E+04  energy without entropy=  -0.180055277407E+04


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




--------------------------------------- Iteration     55(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2885: real time      0.2912
  RMM-DIIS:  cpu time      0.9344: real time      0.9408
    ORTHCH:  cpu time      0.0581: real time      0.0586
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3529: real time      1.3630

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.6055867E-04  (-0.7631429E-04)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.1577774 magnetization 

  free energy =  -0.180055306219E+04  energy without entropy=  -0.180055283133E+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      0.5774: real time      0.5808
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1800.55306219 eV

  energy  without entropy=    -1800.55283133  energy(sigma->0) =    -1800.55294676
 
 d Force =-0.1597584E+00[-0.200E+00,-0.119E+00]  d Energy =-0.1605366E+00 0.778E-03
 d Force =-0.2289324E+01[-0.258E+01,-0.200E+01]  d Ewald  =-0.2289936E+01 0.612E-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    13.763447    1.157036
  FORCE total and by dimension   20.040460   11.242692
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.553062  see above
  kinetic energy EKIN   =        14.382154
  kin. lattice  EKIN_LAT=         0.000000  (temperature  372.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170908 eV

  maximum distance moved by ions :      0.31E-02

 Prediction of Wavefunctions ALPHA= 1.944 BETA=-0.950
    WAVPRE:  cpu time      0.1920: real time      0.1994
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135774.69 KBytes
  max/ min on nodes  :       6978.77       4309.13

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.1676: real time      8.2378


--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.3027: real time      2.3194
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.4286: real time      2.4462

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) : 0.1556266E+00  (-0.2107306E-02)
 number of electron    1199.9999799 magnetization 
 augmentation part      -32.1641574 magnetization 

  free energy =  -0.180039737505E+04  energy without entropy=  -0.180039631506E+04


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




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.0643: real time      1.0718
    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      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4727: real time      1.4827

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2742609E-02  (-0.2786634E-02)
 number of electron    1199.9999799 magnetization 
 augmentation part      -32.1649541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7443
  0.7443

  free energy =  -0.180040011766E+04  energy without entropy=  -0.180039910560E+04


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




--------------------------------------- Iteration     56(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2291: real time      0.2308
  RMM-DIIS:  cpu time      1.1649: real time      1.1732
    ORTHCH:  cpu time      0.0572: real time      0.0575
       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      1.5766: real time      1.5876

 eigenvalue-minimisations  :  1645
 total energy-change (2. order) :-0.2757648E-03  (-0.3088679E-03)
 number of electron    1199.9999799 magnetization 
 augmentation part      -32.1652134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8111
  0.8111  0.8111

  free energy =  -0.180040039343E+04  energy without entropy=  -0.180039939418E+04


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




--------------------------------------- Iteration     56(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2263: real time      0.2286
  RMM-DIIS:  cpu time      0.8824: real time      0.8883
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2372: real time      1.2464

 eigenvalue-minimisations  :  1191
 total energy-change (2. order) :-0.5555035E-04  (-0.6439264E-04)
 number of electron    1199.9999799 magnetization 
 augmentation part      -32.1652134 magnetization 

  free energy =  -0.180040044898E+04  energy without entropy=  -0.180039948341E+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      0.5820: real time      0.5855
    FORCOR:  cpu time      0.1002: real time      0.1006
    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  =     -1800.40044898 eV

  energy  without entropy=    -1800.39948341  energy(sigma->0) =    -1800.39996620
 
 d Force =-0.1519620E+00[-0.192E+00,-0.112E+00]  d Energy =-0.1526132E+00 0.651E-03
 d Force =-0.2452150E+01[-0.274E+01,-0.216E+01]  d Ewald  =-0.2452840E+01 0.690E-03


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


    POTLOK:  cpu time      0.0753: 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    12.936789    1.108827
  FORCE total and by dimension   19.205453   10.622178
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.400449  see above
  kinetic energy EKIN   =        14.229600
  kin. lattice  EKIN_LAT=         0.000000  (temperature  368.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170849 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.953 BETA=-0.959
    WAVPRE:  cpu time      0.1855: real time      0.3204
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135782.27 KBytes
  max/ min on nodes  :       6980.37       4309.09

    ORTHCH:  cpu time      0.2264: real time      0.2277
     LOOP+:  cpu time      8.0513: real time      8.2449


--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.3725: real time      2.3884
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0537: real time      0.0540
    MIXING:  cpu time      0.0143: real time      0.0144
    --------------------------------------------
      LOOP:  cpu time      2.5150: real time      2.5319

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) : 0.1511633E+00  (-0.1758532E-02)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1708427 magnetization 

  free energy =  -0.180024923014E+04  energy without entropy=  -0.180024648560E+04


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




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0737: real time      0.0742
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2668: real time      0.2682
  RMM-DIIS:  cpu time      1.0288: real time      1.0360
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4912: real time      1.5009

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2384854E-02  (-0.2420801E-02)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1711723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6755
  0.6755

  free energy =  -0.180025161499E+04  energy without entropy=  -0.180024935362E+04


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




--------------------------------------- Iteration     57(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2276: real time      0.2292
  RMM-DIIS:  cpu time      1.1519: real time      1.1642
    ORTHCH:  cpu time      0.0572: real time      0.0575
       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      1.5621: real time      1.5772

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.2839257E-03  (-0.3201435E-03)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1721183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5264
  0.5264  0.5264

  free energy =  -0.180025189892E+04  energy without entropy=  -0.180024916949E+04


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




--------------------------------------- Iteration     57(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2279: real time      0.2292
  RMM-DIIS:  cpu time      0.8240: real time      0.8298
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.1806: real time      1.1885

 eigenvalue-minimisations  :  1150
 total energy-change (2. order) :-0.4091185E-04  (-0.5530012E-04)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1721183 magnetization 

  free energy =  -0.180025193983E+04  energy without entropy=  -0.180024952065E+04


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




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


    CHARGE:  cpu time      0.0499: real time      0.0503
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5807: real time      0.5847
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1800.25193983 eV

  energy  without entropy=    -1800.24952065  energy(sigma->0) =    -1800.25073024
 
 d Force =-0.1481517E+00[-0.188E+00,-0.108E+00]  d Energy =-0.1485091E+00 0.357E-03
 d Force =-0.2635366E+01[-0.292E+01,-0.235E+01]  d Ewald  =-0.2636096E+01 0.729E-03


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


    POTLOK:  cpu time      0.0756: 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    12.038613    1.063465
  FORCE total and by dimension   18.419751    9.928579
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.251940  see above
  kinetic energy EKIN   =        14.080968
  kin. lattice  EKIN_LAT=         0.000000  (temperature  364.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170972 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.962 BETA=-0.968
    WAVPRE:  cpu time      0.1930: real time      0.1999
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135781.05 KBytes
  max/ min on nodes  :       6981.19       4310.93

    ORTHCH:  cpu time      0.2248: real time      0.2260
     LOOP+:  cpu time      8.0895: real time      8.1675


--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      3.4696: real time      3.5233
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.6005: real time      3.6551

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.1495456E+00  (-0.2305370E-02)
 number of electron    1199.9999799 magnetization 
 augmentation part      -32.1770697 magnetization 

  free energy =  -0.180010235330E+04  energy without entropy=  -0.180009794977E+04


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




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      1.0230: real time      1.0296
    ORTHCH:  cpu time      0.0565: real time      0.0568
       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      1.4363: real time      1.4454

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2136290E-02  (-0.2147037E-02)
 number of electron    1199.9999799 magnetization 
 augmentation part      -32.1771138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5344
  0.5344

  free energy =  -0.180010448959E+04  energy without entropy=  -0.180009994756E+04


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




--------------------------------------- Iteration     58(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2288: real time      0.2304
  RMM-DIIS:  cpu time      1.1152: real time      1.1232
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5264: real time      1.5371

 eigenvalue-minimisations  :  1617
 total energy-change (2. order) :-0.2519258E-03  (-0.2679438E-03)
 number of electron    1199.9999799 magnetization 
 augmentation part      -32.1773611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5612
  0.5612  0.5612

  free energy =  -0.180010474152E+04  energy without entropy=  -0.180010031350E+04


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




--------------------------------------- Iteration     58(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2592: real time      0.2607
  RMM-DIIS:  cpu time      0.8328: real time      0.8386
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2218: real time      1.2301

 eigenvalue-minimisations  :  1155
 total energy-change (2. order) :-0.4779598E-04  (-0.5346084E-04)
 number of electron    1199.9999799 magnetization 
 augmentation part      -32.1773611 magnetization 

  free energy =  -0.180010478931E+04  energy without entropy=  -0.180010032917E+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      0.5851: real time      0.5885
    FORCOR:  cpu time      0.1010: real time      0.1013
    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  =     -1800.10478931 eV

  energy  without entropy=    -1800.10032917  energy(sigma->0) =    -1800.10255924
 
 d Force =-0.1468122E+00[-0.186E+00,-0.108E+00]  d Energy =-0.1471505E+00 0.338E-03
 d Force =-0.2829569E+01[-0.311E+01,-0.255E+01]  d Ewald  =-0.2830294E+01 0.726E-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    11.105861    1.022746
  FORCE total and by dimension   17.714472    9.189242
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.104789  see above
  kinetic energy EKIN   =        13.933776
  kin. lattice  EKIN_LAT=         0.000000  (temperature  360.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171013 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.975
    WAVPRE:  cpu time      0.1865: real time      0.7385
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135776.77 KBytes
  max/ min on nodes  :       6982.11       4311.45

    ORTHCH:  cpu time      0.2270: real time      0.2283
     LOOP+:  cpu time      9.1266: real time      9.7717


--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.5470: real time      2.5654
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.6713: real time      2.6907

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.1490958E+00  (-0.2321921E-02)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.1804101 magnetization 

  free energy =  -0.179995564568E+04  energy without entropy=  -0.179995006512E+04


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




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0834: real time      0.0840
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.0241: real time      1.0317
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4585: real time      1.4689

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2199800E-02  (-0.2046094E-02)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.1857069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4132
  0.4132

  free energy =  -0.179995784548E+04  energy without entropy=  -0.179994889227E+04


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




--------------------------------------- Iteration     59(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2273: real time      0.2291
  RMM-DIIS:  cpu time      1.6154: real time      1.6292
    ORTHCH:  cpu time      0.0805: real time      0.0810
       DOS:  cpu time      0.1786: real time      0.1793
    CHARGE:  cpu time      0.0831: real time      0.0836
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.2579: real time      2.2758

 eigenvalue-minimisations  :  1623
 total energy-change (2. order) : 0.2664192E-04  (-0.2738833E-03)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.1807545 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4051
  0.5414  0.2687

  free energy =  -0.179995781884E+04  energy without entropy=  -0.179995250375E+04


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




--------------------------------------- Iteration     59(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2231: real time      0.2245
  RMM-DIIS:  cpu time      0.8679: real time      0.8744
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2203: real time      1.2292

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) : 0.1034085E-04  (-0.5849025E-04)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.1807545 magnetization 

  free energy =  -0.179995780850E+04  energy without entropy=  -0.179995135988E+04


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




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


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0395: real time      0.0399
    FORNL :  cpu time      0.6143: real time      0.6178
    FORCOR:  cpu time      0.1130: real time      0.1135
    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  =     -1799.95780850 eV

  energy  without entropy=    -1799.95135988  energy(sigma->0) =    -1799.95458419
 
 d Force =-0.1466289E+00[-0.185E+00,-0.109E+00]  d Energy =-0.1469808E+00 0.352E-03
 d Force =-0.3026984E+01[-0.330E+01,-0.276E+01]  d Ewald  =-0.3027679E+01 0.696E-03


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


    POTLOK:  cpu time      0.0779: real time      0.0911


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.161697    0.987667
  FORCE total and by dimension   17.106899    8.425463
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.957808  see above
  kinetic energy EKIN   =        13.786850
  kin. lattice  EKIN_LAT=         0.000000  (temperature  356.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170958 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.982
    WAVPRE:  cpu time      0.1927: real time      0.1995
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135782.02 KBytes
  max/ min on nodes  :       6983.37       4311.47

    ORTHCH:  cpu time      0.2232: real time      0.2246
     LOOP+:  cpu time      8.9971: real time      9.0824


--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.6885: real time      2.7091
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8130: real time      2.8346

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1494442E+00  (-0.1304996E-02)
 number of electron    1199.9999799 magnetization 
 augmentation part      -32.1862374 magnetization 

  free energy =  -0.179980837466E+04  energy without entropy=  -0.179980051454E+04


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




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0845: real time      0.0851
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2262: real time      0.2278
  RMM-DIIS:  cpu time      1.0296: real time      1.0372
    ORTHCH:  cpu time      0.0571: real time      0.0574
       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      1.4634: real time      1.4738

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1700955E-02  (-0.1668358E-02)
 number of electron    1199.9999799 magnetization 
 augmentation part      -32.1866563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4242
  0.4242

  free energy =  -0.179981007562E+04  energy without entropy=  -0.179980067528E+04


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




--------------------------------------- Iteration     60(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      1.1188: real time      1.1270
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0526: real time      0.0531
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5306: real time      1.5416

 eigenvalue-minimisations  :  1625
 total energy-change (2. order) :-0.1534166E-03  (-0.2348411E-03)
 number of electron    1199.9999799 magnetization 
 augmentation part      -32.1849752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3027
  0.3907  0.2146

  free energy =  -0.179981022904E+04  energy without entropy=  -0.179980275130E+04


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




--------------------------------------- Iteration     60(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0615
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      0.8283: real time      0.8339
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.1876: real time      1.1964

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.2071794E-04  (-0.4488627E-04)
 number of electron    1199.9999799 magnetization 
 augmentation part      -32.1849752 magnetization 

  free energy =  -0.179981024975E+04  energy without entropy=  -0.179980208309E+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      0.5854: real time      0.5888
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0498: 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  =     -1799.81024975 eV

  energy  without entropy=    -1799.80208309  energy(sigma->0) =    -1799.80616642
 
 d Force =-0.1472038E+00[-0.185E+00,-0.110E+00]  d Energy =-0.1475587E+00 0.355E-03
 d Force =-0.3221082E+01[-0.348E+01,-0.296E+01]  d Ewald  =-0.3221713E+01 0.632E-03


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


    POTLOK:  cpu time      0.0746: 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     9.233362    0.958897
  FORCE total and by dimension   16.608590    7.659231
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.810250  see above
  kinetic energy EKIN   =        13.639422
  kin. lattice  EKIN_LAT=         0.000000  (temperature  352.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170828 eV

  maximum distance moved by ions :      0.26E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   370.926
 mean temperature <T/S>/<1/S>  :   370.926

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.986
    WAVPRE:  cpu time      0.1955: real time      0.2084
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135790.94 KBytes
  max/ min on nodes  :       6982.73       4311.39

    ORTHCH:  cpu time      0.2227: real time      0.2241
     LOOP+:  cpu time      8.3414: real time      8.4168


--------------------------------------- Iteration     61(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7430: real time      2.7635
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8678: real time      2.8892

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1496088E+00  (-0.1188016E-02)
 number of electron    1199.9999800 magnetization 
 augmentation part      -32.1878296 magnetization 

  free energy =  -0.179966062024E+04  energy without entropy=  -0.179965146210E+04


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




--------------------------------------- Iteration     61(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      1.0315: real time      1.0389
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4442: real time      1.4540

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1814524E-02  (-0.1572132E-02)
 number of electron    1199.9999800 magnetization 
 augmentation part      -32.1935450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2935
  0.2935

  free energy =  -0.179966243477E+04  energy without entropy=  -0.179964986235E+04


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




--------------------------------------- Iteration     61(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2279: real time      0.2322
  RMM-DIIS:  cpu time      1.1570: real time      1.1652
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5667: real time      1.5803

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.1539742E-03  (-0.2234310E-03)
 number of electron    1199.9999800 magnetization 
 augmentation part      -32.1877654 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2363
  0.3169  0.1557

  free energy =  -0.179966228079E+04  energy without entropy=  -0.179965370630E+04


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




--------------------------------------- Iteration     61(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      0.7805: real time      0.7862
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1380: real time      1.1459

 eigenvalue-minimisations  :  1082
 total energy-change (2. order) : 0.1519180E-04  (-0.4177511E-04)
 number of electron    1199.9999800 magnetization 
 augmentation part      -32.1877654 magnetization 

  free energy =  -0.179966226560E+04  energy without entropy=  -0.179965277284E+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      0.5851: real time      0.5885
    FORCOR:  cpu time      0.0999: real time      0.1003
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.66226560 eV

  energy  without entropy=    -1799.65277284  energy(sigma->0) =    -1799.65751922
 
 d Force =-0.1478834E+00[-0.184E+00,-0.112E+00]  d Energy =-0.1479842E+00 0.101E-03
 d Force =-0.3406919E+01[-0.366E+01,-0.316E+01]  d Ewald  =-0.3407468E+01 0.549E-03


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


    POTLOK:  cpu time      0.0771: real time      0.0782


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.336453    0.936028
  FORCE total and by dimension   16.212488    6.901145
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.662266  see above
  kinetic energy EKIN   =        13.491362
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170904 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
    WAVPRE:  cpu time      0.1944: real time      0.2013
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135796.15 KBytes
  max/ min on nodes  :       6982.45       4312.08

    ORTHCH:  cpu time      0.2270: real time      0.2284
     LOOP+:  cpu time      8.3668: real time      8.4373


--------------------------------------- Iteration     62(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8074: real time      2.8263
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9336: real time      2.9533

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1496678E+00  (-0.1026383E-02)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1915446 magnetization 

  free energy =  -0.179951261304E+04  energy without entropy=  -0.179950193732E+04


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




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0653
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2874: real time      0.2892
  RMM-DIIS:  cpu time      1.0229: real time      1.0302
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4917: real time      1.5076

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1519658E-02  (-0.1431917E-02)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1932160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2519
  0.2519

  free energy =  -0.179951413270E+04  energy without entropy=  -0.179950086403E+04


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




--------------------------------------- Iteration     62(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2302: real time      0.2320
  RMM-DIIS:  cpu time      1.1430: real time      1.1542
    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      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5534: real time      1.5675

 eigenvalue-minimisations  :  1594
 total energy-change (2. order) :-0.4088532E-04  (-0.2055774E-03)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1902001 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1578
  0.2426  0.0730

  free energy =  -0.179951417358E+04  energy without entropy=  -0.179950382185E+04


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




--------------------------------------- Iteration     62(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      0.7878: real time      0.7936
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1469: real time      1.1550

 eigenvalue-minimisations  :  1074
 total energy-change (2. order) :-0.1804790E-04  (-0.3808672E-04)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1902001 magnetization 

  free energy =  -0.179951419163E+04  energy without entropy=  -0.179950332247E+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      0.5823: real time      0.5858
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1799.51419163 eV

  energy  without entropy=    -1799.50332247  energy(sigma->0) =    -1799.50875705
 
 d Force =-0.1480044E+00[-0.183E+00,-0.113E+00]  d Energy =-0.1480740E+00 0.696E-04
 d Force =-0.3581187E+01[-0.382E+01,-0.334E+01]  d Ewald  =-0.3581639E+01 0.453E-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     7.485990    0.918052
  FORCE total and by dimension   15.901136    6.161897
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.514192  see above
  kinetic energy EKIN   =        13.343205
  kin. lattice  EKIN_LAT=         0.000000  (temperature  345.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170986 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
    WAVPRE:  cpu time      0.1915: real time      0.1989
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135801.04 KBytes
  max/ min on nodes  :       6984.14       4311.92

    ORTHCH:  cpu time      0.2252: real time      0.2266
     LOOP+:  cpu time      8.4938: real time      8.5700


--------------------------------------- Iteration     63(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8207: real time      2.8400
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9449: real time      2.9652

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1496687E+00  (-0.9781593E-03)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1925958 magnetization 

  free energy =  -0.179936450485E+04  energy without entropy=  -0.179935250661E+04


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




--------------------------------------- Iteration     63(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2332: real time      0.2347
  RMM-DIIS:  cpu time      1.0868: real time      1.0943
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5024: real time      1.5123

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1412139E-02  (-0.1418197E-02)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1953131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3461
  0.3461

  free energy =  -0.179936591699E+04  energy without entropy=  -0.179935329674E+04


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




--------------------------------------- Iteration     63(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2310: real time      0.2324
  RMM-DIIS:  cpu time      1.0820: real time      1.0902
    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      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4947: real time      1.5054

 eigenvalue-minimisations  :  1579
 total energy-change (2. order) : 0.5052485E-04  (-0.1958646E-03)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1922832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2436
  0.2777  0.2096

  free energy =  -0.179936586646E+04  energy without entropy=  -0.179935438296E+04


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




--------------------------------------- Iteration     63(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0607
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2328: real time      0.2342
  RMM-DIIS:  cpu time      0.7745: real time      0.7798
    ORTHCH:  cpu time      0.0609: real time      0.0612
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1399: real time      1.1488

 eigenvalue-minimisations  :  1069
 total energy-change (2. order) :-0.2112551E-04  (-0.3807236E-04)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1922832 magnetization 

  free energy =  -0.179936588759E+04  energy without entropy=  -0.179935351023E+04


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




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


    CHARGE:  cpu time      0.0642: real time      0.0645
    FORLOC:  cpu time      0.0442: real time      0.0443
    FORNL :  cpu time      0.6293: real time      0.6590
    FORCOR:  cpu time      0.1415: real time      0.1420
    FORHAR:  cpu time      0.0554: real time      0.0556
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.36588759 eV

  energy  without entropy=    -1799.35351023  energy(sigma->0) =    -1799.35969891
 
 d Force =-0.1482236E+00[-0.183E+00,-0.113E+00]  d Energy =-0.1483040E+00 0.805E-04
 d Force =-0.3742097E+01[-0.397E+01,-0.351E+01]  d Ewald  =-0.3742442E+01 0.346E-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     6.686293    0.904372
  FORCE total and by dimension   15.664180    5.449040
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.365888  see above
  kinetic energy EKIN   =        13.194842
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171045 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
    WAVPRE:  cpu time      0.1923: real time      0.1994
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135802.31 KBytes
  max/ min on nodes  :       6985.12       4311.59

    ORTHCH:  cpu time      0.2252: real time      0.2265
     LOOP+:  cpu time      8.5357: real time      8.6301


--------------------------------------- Iteration     64(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0594
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8893: real time      2.9085
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0143: real time      3.0345

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1497919E+00  (-0.9870486E-03)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1957761 magnetization 

  free energy =  -0.179921607456E+04  energy without entropy=  -0.179920348470E+04


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




--------------------------------------- Iteration     64(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2330: real time      0.2346
  RMM-DIIS:  cpu time      1.0279: real time      1.0349
    ORTHCH:  cpu time      0.0570: real time      0.0574
       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      1.4432: real time      1.4529

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1430942E-02  (-0.1369390E-02)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1956791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4055
  0.4055

  free energy =  -0.179921750550E+04  energy without entropy=  -0.179920283905E+04


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




--------------------------------------- Iteration     64(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2310: real time      0.2324
  RMM-DIIS:  cpu time      1.0584: real time      1.0657
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4715: real time      1.4813

 eigenvalue-minimisations  :  1563
 total energy-change (2. order) : 0.1204103E-03  (-0.2031059E-03)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1924460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3513
  0.4898  0.2128

  free energy =  -0.179921738509E+04  energy without entropy=  -0.179920659748E+04


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




--------------------------------------- Iteration     64(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      0.8127: real time      0.8187
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1717: real time      1.1800

 eigenvalue-minimisations  :  1127
 total energy-change (2. order) : 0.5942217E-04  (-0.4755722E-04)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1924460 magnetization 

  free energy =  -0.179921732567E+04  energy without entropy=  -0.179920393429E+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      0.5835: real time      0.5878
    FORCOR:  cpu time      0.1006: real time      0.1010
    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  =     -1799.21732567 eV

  energy  without entropy=    -1799.20393429  energy(sigma->0) =    -1799.21062998
 
 d Force =-0.1485696E+00[-0.183E+00,-0.114E+00]  d Energy =-0.1485619E+00-0.768E-05
 d Force =-0.3886960E+01[-0.411E+01,-0.367E+01]  d Ewald  =-0.3887195E+01 0.235E-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     5.945313    0.894210
  FORCE total and by dimension   15.488179    4.762650
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.217326  see above
  kinetic energy EKIN   =        13.046145
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171181 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
    WAVPRE:  cpu time      0.1850: real time      0.2327
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135805.73 KBytes
  max/ min on nodes  :       6983.80       4312.84

    ORTHCH:  cpu time      0.2310: real time      0.2322
     LOOP+:  cpu time      8.4439: real time      8.5507


--------------------------------------- Iteration     65(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.8949: real time      2.9143
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0204: real time      3.0407

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1506854E+00  (-0.1135752E-02)
 number of electron    1199.9999796 magnetization 
 augmentation part      -32.1958472 magnetization 

  free energy =  -0.179906669968E+04  energy without entropy=  -0.179905327719E+04


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




--------------------------------------- Iteration     65(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2303: real time      0.2319
  RMM-DIIS:  cpu time      1.0238: real time      1.0305
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0512: real time      0.0514
    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) :-0.1297011E-02  (-0.1373720E-02)
 number of electron    1199.9999796 magnetization 
 augmentation part      -32.1961145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5069
  0.5069

  free energy =  -0.179906799669E+04  energy without entropy=  -0.179905579034E+04


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




--------------------------------------- Iteration     65(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2314: real time      0.2332
  RMM-DIIS:  cpu time      1.1030: real time      1.1173
    ORTHCH:  cpu time      0.0888: real time      0.0892
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0550: real time      0.0552
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5520: real time      1.5692

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2327983E-04  (-0.2020553E-03)
 number of electron    1199.9999796 magnetization 
 augmentation part      -32.1974679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4381
  0.6276  0.2486

  free energy =  -0.179906801997E+04  energy without entropy=  -0.179905290325E+04


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




--------------------------------------- Iteration     65(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2293: real time      0.2311
  RMM-DIIS:  cpu time      0.7784: real time      0.7835
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.1371: real time      1.1449

 eigenvalue-minimisations  :  1085
 total energy-change (2. order) : 0.2089136E-04  (-0.4224693E-04)
 number of electron    1199.9999796 magnetization 
 augmentation part      -32.1974679 magnetization 

  free energy =  -0.179906799908E+04  energy without entropy=  -0.179905597845E+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      0.5832: real time      0.5870
    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  =     -1799.06799908 eV

  energy  without entropy=    -1799.05597845  energy(sigma->0) =    -1799.06198877
 
 d Force =-0.1492830E+00[-0.184E+00,-0.115E+00]  d Energy =-0.1493266E+00 0.436E-04
 d Force =-0.4014820E+01[-0.422E+01,-0.381E+01]  d Ewald  =-0.4014945E+01 0.125E-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     5.667281    0.889080
  FORCE total and by dimension   15.399319    4.167010
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.067999  see above
  kinetic energy EKIN   =        12.896788
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171211 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
    WAVPRE:  cpu time      0.1842: real time      0.2176
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135814.58 KBytes
  max/ min on nodes  :       6984.09       4314.21

    ORTHCH:  cpu time      0.2228: real time      0.2240
     LOOP+:  cpu time      8.4819: real time      8.5797


--------------------------------------- Iteration     66(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.6369: real time      2.6548
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0519: real time      0.0523
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.7617: real time      2.7808

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) : 0.1526776E+00  (-0.1501614E-02)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.1974767 magnetization 

  free energy =  -0.179891534233E+04  energy without entropy=  -0.179890234577E+04


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




--------------------------------------- Iteration     66(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0858: real time      0.0863
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2270: real time      0.2286
  RMM-DIIS:  cpu time      1.0248: real time      1.0317
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0531: real time      0.0533
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4612: real time      1.4707

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1618026E-02  (-0.1585493E-02)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.1995241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3746
  0.3746

  free energy =  -0.179891696035E+04  energy without entropy=  -0.179890123968E+04


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




--------------------------------------- Iteration     66(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      2.7405: real time      2.7532
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.1484: real time      3.1636

 eigenvalue-minimisations  :  1649
 total energy-change (2. order) :-0.2345951E-03  (-0.2745066E-03)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.1935267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3822
  0.5965  0.1679

  free energy =  -0.179891719495E+04  energy without entropy=  -0.179890639414E+04


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




--------------------------------------- Iteration     66(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2245: real time      0.2258
  RMM-DIIS:  cpu time      0.8313: real time      0.8383
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2358: real time      1.2451

 eigenvalue-minimisations  :  1103
 total energy-change (2. order) : 0.1499624E-03  (-0.4828645E-04)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.1970100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3353
  0.4196  0.4196  0.1667

  free energy =  -0.179891704499E+04  energy without entropy=  -0.179890368240E+04


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




--------------------------------------- Iteration     66(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2278: real time      0.2294
  RMM-DIIS:  cpu time      0.6801: real time      0.6857
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.0365: real time      1.0445

 eigenvalue-minimisations  :   942
 total energy-change (2. order) :-0.5012720E-05  (-0.1101012E-04)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.1970100 magnetization 

  free energy =  -0.179891705000E+04  energy without entropy=  -0.179890375830E+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      0.5828: real time      0.5862
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.91705000 eV

  energy  without entropy=    -1798.90375830  energy(sigma->0) =    -1798.91040415
 
 d Force =-0.1508314E+00[-0.185E+00,-0.116E+00]  d Energy =-0.1509491E+00 0.118E-03
 d Force =-0.4123834E+01[-0.432E+01,-0.392E+01]  d Ewald  =-0.4123855E+01 0.209E-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     5.757729    0.885208
  FORCE total and by dimension   15.332253    4.083658
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.917050  see above
  kinetic energy EKIN   =        12.745867
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171183 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.986
    WAVPRE:  cpu time      0.1861: real time      0.2274
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135818.89 KBytes
  max/ min on nodes  :       6983.90       4314.33

    ORTHCH:  cpu time      0.2236: real time      0.2248
     LOOP+:  cpu time     10.9793: real time     11.0926


--------------------------------------- Iteration     67(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0586
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.6470: real time      2.6650
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.7704: real time      2.7892

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.1550111E+00  (-0.1715232E-02)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.1982898 magnetization 

  free energy =  -0.179876203392E+04  energy without entropy=  -0.179874871495E+04


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




--------------------------------------- Iteration     67(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0839: real time      0.0846
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2387: real time      0.2406
  RMM-DIIS:  cpu time      1.0971: real time      1.1041
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5423: real time      1.5525

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1484386E-02  (-0.1558731E-02)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.1967036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4603
  0.4603

  free energy =  -0.179876351831E+04  energy without entropy=  -0.179875154113E+04


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




--------------------------------------- Iteration     67(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      1.1310: real time      1.1394
    ORTHCH:  cpu time      0.0557: real time      0.0562
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5407: real time      1.5528

 eigenvalue-minimisations  :  1635
 total energy-change (2. order) :-0.2997576E-03  (-0.2470659E-03)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.2008400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3445
  0.5289  0.1601

  free energy =  -0.179876381806E+04  energy without entropy=  -0.179874839691E+04


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




--------------------------------------- Iteration     67(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2281: real time      0.2297
  RMM-DIIS:  cpu time      0.7699: real time      0.7755
    ORTHCH:  cpu time      0.0562: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0530: real time      0.0532
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1791: real time      1.1876

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) : 0.1090258E-03  (-0.4013532E-04)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.1975720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6121
  0.8414  0.8414  0.1534

  free energy =  -0.179876370904E+04  energy without entropy=  -0.179875068792E+04


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




--------------------------------------- Iteration     67(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      0.6848: real time      0.6900
    ORTHCH:  cpu time      0.0602: real time      0.0605
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.0473: real time      1.0549

 eigenvalue-minimisations  :   942
 total energy-change (2. order) :-0.3802954E-05  (-0.1166863E-04)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.1975720 magnetization 

  free energy =  -0.179876371284E+04  energy without entropy=  -0.179875059115E+04


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




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


    CHARGE:  cpu time      0.0509: real time      0.0518
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5821: real time      0.5855
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1798.76371284 eV

  energy  without entropy=    -1798.75059115  energy(sigma->0) =    -1798.75715200
 
 d Force =-0.1534081E+00[-0.188E+00,-0.119E+00]  d Energy =-0.1533372E+00-0.710E-04
 d Force =-0.4211501E+01[-0.441E+01,-0.402E+01]  d Ewald  =-0.4211423E+01-0.772E-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     5.883918    0.885691
  FORCE total and by dimension   15.340626    3.983552
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.763713  see above
  kinetic energy EKIN   =        12.592424
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171288 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.985
    WAVPRE:  cpu time      0.1916: real time      0.2012
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135826.23 KBytes
  max/ min on nodes  :       6984.91       4314.50

    ORTHCH:  cpu time      0.2239: real time      0.2251
     LOOP+:  cpu time      9.4204: real time      9.5001


--------------------------------------- Iteration     68(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8673: real time      2.8880
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9918: real time      3.0134

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.1580660E+00  (-0.1455991E-02)
 number of electron    1199.9999807 magnetization 
 augmentation part      -32.1985345 magnetization 

  free energy =  -0.179860564304E+04  energy without entropy=  -0.179859301775E+04


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




--------------------------------------- Iteration     68(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2316: real time      0.2333
  RMM-DIIS:  cpu time      1.0241: real time      1.0312
    ORTHCH:  cpu time      0.0556: 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      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4358: real time      1.4455

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1436695E-02  (-0.1478229E-02)
 number of electron    1199.9999807 magnetization 
 augmentation part      -32.2001864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6251
  0.6251

  free energy =  -0.179860707973E+04  energy without entropy=  -0.179859358928E+04


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




--------------------------------------- Iteration     68(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2314: real time      0.2347
  RMM-DIIS:  cpu time      1.1099: real time      1.1174
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5225: real time      1.5343

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3315700E-03  (-0.2258112E-03)
 number of electron    1199.9999807 magnetization 
 augmentation part      -32.1957292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4189
  0.6684  0.1693

  free energy =  -0.179860741130E+04  energy without entropy=  -0.179859687605E+04


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




--------------------------------------- Iteration     68(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      0.7992: real time      0.8044
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2094: real time      1.2174

 eigenvalue-minimisations  :  1044
 total energy-change (2. order) : 0.1289377E-03  (-0.3847544E-04)
 number of electron    1199.9999807 magnetization 
 augmentation part      -32.1986304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6412
  0.8786  0.8786  0.1666

  free energy =  -0.179860728237E+04  energy without entropy=  -0.179859454516E+04


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




--------------------------------------- Iteration     68(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      0.6809: real time      0.6856
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0098: real time      0.0098
    --------------------------------------------
      LOOP:  cpu time      1.0479: real time      1.0548

 eigenvalue-minimisations  :   934
 total energy-change (2. order) :-0.7293514E-05  (-0.1056395E-04)
 number of electron    1199.9999807 magnetization 
 augmentation part      -32.1986304 magnetization 

  free energy =  -0.179860728966E+04  energy without entropy=  -0.179859451538E+04


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




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


    CHARGE:  cpu time      0.0779: real time      0.0784
    FORLOC:  cpu time      0.0412: real time      0.0413
    FORNL :  cpu time      0.5812: real time      0.5850
    FORCOR:  cpu time      0.1013: real time      0.1016
    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  =     -1798.60728966 eV

  energy  without entropy=    -1798.59451538  energy(sigma->0) =    -1798.60090252
 
 d Force =-0.1565822E+00[-0.192E+00,-0.122E+00]  d Energy =-0.1564232E+00-0.159E-03
 d Force =-0.4275940E+01[-0.446E+01,-0.409E+01]  d Ewald  =-0.4275772E+01-0.168E-03


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


    POTLOK:  cpu time      0.0778: 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     6.034450    0.890199
  FORCE total and by dimension   15.418693    3.850621
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.607290  see above
  kinetic energy EKIN   =        12.435858
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171432 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.982
    WAVPRE:  cpu time      0.1912: real time      0.2007
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135818.48 KBytes
  max/ min on nodes  :       6984.66       4316.46

    ORTHCH:  cpu time      0.2246: real time      0.2258
     LOOP+:  cpu time      9.5803: real time      9.6661


--------------------------------------- Iteration     69(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7621: real time      2.7822
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8876: real time      2.9086

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) : 0.1613781E+00  (-0.9285290E-03)
 number of electron    1199.9999806 magnetization 
 augmentation part      -32.2003467 magnetization 

  free energy =  -0.179844590430E+04  energy without entropy=  -0.179843386936E+04


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




--------------------------------------- Iteration     69(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0901: real time      0.0907
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.0253: real time      1.0323
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4687: real time      1.4783

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1329831E-02  (-0.1314154E-02)
 number of electron    1199.9999806 magnetization 
 augmentation part      -32.1977903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5608
  0.5608

  free energy =  -0.179844723413E+04  energy without entropy=  -0.179843647804E+04


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




--------------------------------------- Iteration     69(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      1.0736: real time      1.0811
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4845: real time      1.4945

 eigenvalue-minimisations  :  1558
 total energy-change (2. order) :-0.2783208E-03  (-0.1939625E-03)
 number of electron    1199.9999806 magnetization 
 augmentation part      -32.2029266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4115
  0.6647  0.1584

  free energy =  -0.179844751246E+04  energy without entropy=  -0.179843335947E+04


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




--------------------------------------- Iteration     69(   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      0.2312
  RMM-DIIS:  cpu time      0.7643: real time      0.7722
    ORTHCH:  cpu time      0.0569: real time      0.0572
       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      1.1762: real time      1.1865

 eigenvalue-minimisations  :  1018
 total energy-change (2. order) : 0.1496375E-03  (-0.3311488E-04)
 number of electron    1199.9999806 magnetization 
 augmentation part      -32.1994438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4245
  0.5596  0.5596  0.1543

  free energy =  -0.179844736282E+04  energy without entropy=  -0.179843566127E+04


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




--------------------------------------- Iteration     69(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2307: real time      0.2323
  RMM-DIIS:  cpu time      0.7184: real time      0.7231
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.0777: real time      1.0848

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1081045E-04  (-0.7832646E-05)
 number of electron    1199.9999806 magnetization 
 augmentation part      -32.1994438 magnetization 

  free energy =  -0.179844737363E+04  energy without entropy=  -0.179843559331E+04


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




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


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5770: real time      0.5858
    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  =     -1798.44737363 eV

  energy  without entropy=    -1798.43559331  energy(sigma->0) =    -1798.44148347
 
 d Force =-0.1600767E+00[-0.195E+00,-0.125E+00]  d Energy =-0.1599160E+00-0.161E-03
 d Force =-0.4315549E+01[-0.450E+01,-0.414E+01]  d Ewald  =-0.4315304E+01-0.245E-03


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


    POTLOK:  cpu time      0.0759: 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     6.228785    0.899014
  FORCE total and by dimension   15.571382    3.906707
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.447374  see above
  kinetic energy EKIN   =        12.275861
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171513 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.981
    WAVPRE:  cpu time      0.1850: real time      0.2249
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135810.78 KBytes
  max/ min on nodes  :       6985.27       4316.16

    ORTHCH:  cpu time      0.2235: real time      0.2247
     LOOP+:  cpu time      9.4235: real time      9.5380


--------------------------------------- Iteration     70(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.6169: real time      2.6346
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.7425: real time      2.7611

 eigenvalue-minimisations  :  2604
 total energy-change (2. order) : 0.1646716E+00  (-0.1029012E-02)
 number of electron    1199.9999809 magnetization 
 augmentation part      -32.2002485 magnetization 

  free energy =  -0.179828269117E+04  energy without entropy=  -0.179827197470E+04


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




--------------------------------------- Iteration     70(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      1.0261: real time      1.0331
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4366: real time      1.4464

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1303377E-02  (-0.1322133E-02)
 number of electron    1199.9999809 magnetization 
 augmentation part      -32.2004710 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6139
  0.6139

  free energy =  -0.179828399455E+04  energy without entropy=  -0.179827343923E+04


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




--------------------------------------- Iteration     70(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2693: real time      0.2709
  RMM-DIIS:  cpu time      1.0638: real time      1.0714
    ORTHCH:  cpu time      0.0594: real time      0.0597
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5174: real time      1.5278

 eigenvalue-minimisations  :  1507
 total energy-change (2. order) :-0.1466559E-03  (-0.1586147E-03)
 number of electron    1199.9999809 magnetization 
 augmentation part      -32.2010186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4524
  0.4524  0.4524

  free energy =  -0.179828414120E+04  energy without entropy=  -0.179827315815E+04


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




--------------------------------------- Iteration     70(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      0.7408: real time      0.7460
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.0981: real time      1.1056

 eigenvalue-minimisations  :  1009
 total energy-change (2. order) :-0.2283588E-04  (-0.2705250E-04)
 number of electron    1199.9999809 magnetization 
 augmentation part      -32.2010186 magnetization 

  free energy =  -0.179828416404E+04  energy without entropy=  -0.179827369199E+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      0.5832: real time      0.5867
    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  =     -1798.28416404 eV

  energy  without entropy=    -1798.27369199  energy(sigma->0) =    -1798.27892802
 
 d Force =-0.1632943E+00[-0.199E+00,-0.128E+00]  d Energy =-0.1632096E+00-0.847E-04
 d Force =-0.4328793E+01[-0.450E+01,-0.415E+01]  d Ewald  =-0.4328482E+01-0.312E-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     6.467176    0.911793
  FORCE total and by dimension   15.792717    4.101064
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.284164  see above
  kinetic energy EKIN   =        12.112696
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171468 eV

  maximum distance moved by ions :      0.22E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   331.535
 mean temperature <T/S>/<1/S>  :   331.535

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.977
    WAVPRE:  cpu time      0.1951: real time      0.2101
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135806.80 KBytes
  max/ min on nodes  :       6985.09       4314.84

    ORTHCH:  cpu time      0.2246: real time      0.2261
     LOOP+:  cpu time      8.1392: real time      8.2124


--------------------------------------- Iteration     71(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0589
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.5741: real time      2.5927
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.6994: real time      2.7191

 eigenvalue-minimisations  :  2556
 total energy-change (2. order) : 0.1673054E+00  (-0.7607282E-03)
 number of electron    1199.9999807 magnetization 
 augmentation part      -32.2020269 magnetization 

  free energy =  -0.179811683583E+04  energy without entropy=  -0.179810741558E+04


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




--------------------------------------- Iteration     71(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2303: real time      0.2320
  RMM-DIIS:  cpu time      1.0482: real time      1.0559
    ORTHCH:  cpu time      0.0823: real time      0.0827
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0491: real time      0.0493
    MIXING:  cpu time      0.0083: real time      0.0086
    --------------------------------------------
      LOOP:  cpu time      1.4921: real time      1.5029

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1265783E-02  (-0.1281156E-02)
 number of electron    1199.9999807 magnetization 
 augmentation part      -32.2008940 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3235
  0.3235

  free energy =  -0.179811810162E+04  energy without entropy=  -0.179810912427E+04


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




--------------------------------------- Iteration     71(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0948
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2510: real time      0.2524
  RMM-DIIS:  cpu time      1.0641: real time      1.0716
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5306: real time      1.5410

 eigenvalue-minimisations  :  1533
 total energy-change (2. order) :-0.1418829E-03  (-0.1600702E-03)
 number of electron    1199.9999807 magnetization 
 augmentation part      -32.2019644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1994
  0.1994  0.1994

  free energy =  -0.179811824350E+04  energy without entropy=  -0.179810853845E+04


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




--------------------------------------- Iteration     71(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2255: real time      0.2273
  RMM-DIIS:  cpu time      0.7112: real time      0.7159
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.0650: real time      1.0723

 eigenvalue-minimisations  :   986
 total energy-change (2. order) :-0.1276883E-04  (-0.2316995E-04)
 number of electron    1199.9999807 magnetization 
 augmentation part      -32.2019644 magnetization 

  free energy =  -0.179811825627E+04  energy without entropy=  -0.179810893061E+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      0.5833: real time      0.5867
    FORCOR:  cpu time      0.1003: real time      0.1006
    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  =     -1798.11825627 eV

  energy  without entropy=    -1798.10893061  energy(sigma->0) =    -1798.11359344
 
 d Force =-0.1660312E+00[-0.202E+00,-0.130E+00]  d Energy =-0.1659078E+00-0.123E-03
 d Force =-0.4315014E+01[-0.448E+01,-0.415E+01]  d Ewald  =-0.4314639E+01-0.376E-03


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


    POTLOK:  cpu time      0.0759: 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     6.764696    0.927768
  FORCE total and by dimension   16.069408    4.373849
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.118256  see above
  kinetic energy EKIN   =        11.946825
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171431 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.973
    WAVPRE:  cpu time      0.1845: real time      0.2270
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135809.63 KBytes
  max/ min on nodes  :       6985.98       4314.73

    ORTHCH:  cpu time      0.2215: real time      0.2227
     LOOP+:  cpu time      8.1186: real time      8.2386


--------------------------------------- Iteration     72(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.6651: real time      2.6831
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.7885: real time      2.8074

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) : 0.1694626E+00  (-0.1006228E-02)
 number of electron    1199.9999811 magnetization 
 augmentation part      -32.2024829 magnetization 

  free energy =  -0.179794878092E+04  energy without entropy=  -0.179794065893E+04


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




--------------------------------------- Iteration     72(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2336: real time      0.2355
  RMM-DIIS:  cpu time      1.0305: real time      1.0375
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4425: real time      1.4528

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1388047E-02  (-0.1320345E-02)
 number of electron    1199.9999811 magnetization 
 augmentation part      -32.2000794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2215
  0.2215

  free energy =  -0.179795016897E+04  energy without entropy=  -0.179794418604E+04


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




--------------------------------------- Iteration     72(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0617
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2314: real time      0.2328
  RMM-DIIS:  cpu time      1.0605: real time      1.0681
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4730: real time      1.4837

 eigenvalue-minimisations  :  1540
 total energy-change (2. order) : 0.1626867E-04  (-0.1625762E-03)
 number of electron    1199.9999811 magnetization 
 augmentation part      -32.2033122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1723
  0.1723  0.1723

  free energy =  -0.179795015270E+04  energy without entropy=  -0.179794233663E+04


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




--------------------------------------- Iteration     72(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2278: real time      0.2294
  RMM-DIIS:  cpu time      0.7373: real time      0.7423
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.0931: real time      1.1006

 eigenvalue-minimisations  :  1004
 total energy-change (2. order) :-0.1487174E-04  (-0.2666776E-04)
 number of electron    1199.9999811 magnetization 
 augmentation part      -32.2033122 magnetization 

  free energy =  -0.179795016757E+04  energy without entropy=  -0.179794271132E+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      0.5816: real time      0.5849
    FORCOR:  cpu time      0.1008: real time      0.1013
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.95016757 eV

  energy  without entropy=    -1797.94271132  energy(sigma->0) =    -1797.94643945
 
 d Force =-0.1683993E+00[-0.205E+00,-0.132E+00]  d Energy =-0.1680887E+00-0.311E-03
 d Force =-0.4276219E+01[-0.444E+01,-0.411E+01]  d Ewald  =-0.4275783E+01-0.436E-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     7.144872    0.946995
  FORCE total and by dimension   16.402426    4.728854
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.950168  see above
  kinetic energy EKIN   =        11.778604
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171563 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.964 BETA=-0.969
    WAVPRE:  cpu time      0.1904: real time      0.1989
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135815.31 KBytes
  max/ min on nodes  :       6987.77       4315.63

    ORTHCH:  cpu time      0.2241: real time      0.2255
     LOOP+:  cpu time      8.1671: real time      8.2319


--------------------------------------- Iteration     73(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7894: real time      2.8160
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9140: real time      2.9415

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1714413E+00  (-0.1103228E-02)
 number of electron    1199.9999816 magnetization 
 augmentation part      -32.2044308 magnetization 

  free energy =  -0.179777871140E+04  energy without entropy=  -0.179777328270E+04


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




--------------------------------------- Iteration     73(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      1.0669: real time      1.0738
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4771: real time      1.4865

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1251972E-02  (-0.1364753E-02)
 number of electron    1199.9999816 magnetization 
 augmentation part      -32.2051670 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4256
  0.4256

  free energy =  -0.179777996337E+04  energy without entropy=  -0.179777313588E+04


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




--------------------------------------- Iteration     73(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2265: real time      0.2279
  RMM-DIIS:  cpu time      1.0792: real time      1.0874
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4877: real time      1.4985

 eigenvalue-minimisations  :  1567
 total energy-change (2. order) :-0.1313673E-03  (-0.1799384E-03)
 number of electron    1199.9999816 magnetization 
 augmentation part      -32.2020880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3025
  0.3738  0.2312

  free energy =  -0.179778009474E+04  energy without entropy=  -0.179777508392E+04


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




--------------------------------------- Iteration     73(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2266: real time      0.2282
  RMM-DIIS:  cpu time      0.7250: real time      0.7301
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0793: real time      1.0868

 eigenvalue-minimisations  :  1017
 total energy-change (2. order) : 0.4948669E-04  (-0.3035982E-04)
 number of electron    1199.9999816 magnetization 
 augmentation part      -32.2020880 magnetization 

  free energy =  -0.179778004525E+04  energy without entropy=  -0.179777417929E+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      0.5816: real time      0.5848
    FORCOR:  cpu time      0.1007: real time      0.1010
    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  =     -1797.78004525 eV

  energy  without entropy=    -1797.77417929  energy(sigma->0) =    -1797.77711227
 
 d Force =-0.1703043E+00[-0.207E+00,-0.134E+00]  d Energy =-0.1701223E+00-0.182E-03
 d Force =-0.4216187E+01[-0.438E+01,-0.406E+01]  d Ewald  =-0.4215696E+01-0.491E-03


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


    POTLOK:  cpu time      0.0751: 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     7.611960    0.968008
  FORCE total and by dimension   16.766386    5.177963
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0159

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.780045  see above
  kinetic energy EKIN   =        11.608463
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171582 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.958 BETA=-0.963
    WAVPRE:  cpu time      0.1897: real time      0.2054
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135815.33 KBytes
  max/ min on nodes  :       6988.70       4315.73

    ORTHCH:  cpu time      0.2232: real time      0.2244
     LOOP+:  cpu time      8.2938: real time      8.3938


--------------------------------------- Iteration     74(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7486: real time      2.7683
       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      2.8732: real time      2.8939

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1739200E+00  (-0.1108649E-02)
 number of electron    1199.9999824 magnetization 
 augmentation part      -32.2038735 magnetization 

  free energy =  -0.179760617471E+04  energy without entropy=  -0.179760177187E+04


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




--------------------------------------- Iteration     74(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0850: real time      0.0866
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2246: real time      0.2260
  RMM-DIIS:  cpu time      1.0235: real time      1.0302
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4543: real time      1.4646

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1181715E-02  (-0.1568484E-02)
 number of electron    1199.9999824 magnetization 
 augmentation part      -32.2044100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5943
  0.5943

  free energy =  -0.179760735643E+04  energy without entropy=  -0.179760415042E+04


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




--------------------------------------- Iteration     74(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2287: real time      0.2304
  RMM-DIIS:  cpu time      1.0876: real time      1.0954
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4958: real time      1.5062

 eigenvalue-minimisations  :  1601
 total energy-change (2. order) :-0.1272523E-03  (-0.2168216E-03)
 number of electron    1199.9999824 magnetization 
 augmentation part      -32.2075954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4177
  0.5819  0.2535

  free energy =  -0.179760748368E+04  energy without entropy=  -0.179760261444E+04


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




--------------------------------------- Iteration     74(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2265: real time      0.2279
  RMM-DIIS:  cpu time      0.7440: real time      0.7497
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.0981: real time      1.1061

 eigenvalue-minimisations  :  1049
 total energy-change (2. order) : 0.8659503E-04  (-0.4006378E-04)
 number of electron    1199.9999824 magnetization 
 augmentation part      -32.2075954 magnetization 

  free energy =  -0.179760739709E+04  energy without entropy=  -0.179760357439E+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      0.5867: real time      0.5900
    FORCOR:  cpu time      0.0999: real time      0.1004
    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  =     -1797.60739709 eV

  energy  without entropy=    -1797.60357439  energy(sigma->0) =    -1797.60548574
 
 d Force =-0.1728469E+00[-0.211E+00,-0.135E+00]  d Energy =-0.1726482E+00-0.199E-03
 d Force =-0.4140353E+01[-0.430E+01,-0.398E+01]  d Ewald  =-0.4139810E+01-0.542E-03


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


    POTLOK:  cpu time      0.0759: real time      0.0784


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.196303    0.991095
  FORCE total and by dimension   17.166277    5.746255
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.607397  see above
  kinetic energy EKIN   =        11.435763
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171634 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.953 BETA=-0.959
    WAVPRE:  cpu time      0.1892: real time      0.2008
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135811.79 KBytes
  max/ min on nodes  :       6989.66       4315.52

    ORTHCH:  cpu time      0.2255: real time      0.2268
     LOOP+:  cpu time      8.2644: real time      8.3422


--------------------------------------- Iteration     75(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0765
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7898: real time      2.8179
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9311: real time      2.9601

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.1780946E+00  (-0.7516464E-03)
 number of electron    1199.9999829 magnetization 
 augmentation part      -32.2076460 magnetization 

  free energy =  -0.179742938909E+04  energy without entropy=  -0.179742719993E+04


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




--------------------------------------- Iteration     75(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      1.0272: real time      1.0341
    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      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4375: real time      1.4468

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8807939E-03  (-0.1432681E-02)
 number of electron    1199.9999829 magnetization 
 augmentation part      -32.2061748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7425
  0.7425

  free energy =  -0.179743026988E+04  energy without entropy=  -0.179742808692E+04


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




--------------------------------------- Iteration     75(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      1.1311: real time      1.1388
    ORTHCH:  cpu time      0.0568: real time      0.0571
       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      1.5433: real time      1.5537

 eigenvalue-minimisations  :  1637
 total energy-change (2. order) :-0.1613315E-03  (-0.2106655E-03)
 number of electron    1199.9999829 magnetization 
 augmentation part      -32.2079997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5303
  0.6430  0.4176

  free energy =  -0.179743043121E+04  energy without entropy=  -0.179742784010E+04


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




--------------------------------------- Iteration     75(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0882: real time      0.0887
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2858: real time      0.2874
  RMM-DIIS:  cpu time      0.7492: real time      0.7544
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1915: real time      1.1993

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) : 0.4078545E-05  (-0.3364026E-04)
 number of electron    1199.9999829 magnetization 
 augmentation part      -32.2079997 magnetization 

  free energy =  -0.179743042714E+04  energy without entropy=  -0.179742824932E+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      0.6176: real time      0.6211
    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  =     -1797.43042714 eV

  energy  without entropy=    -1797.42824932  energy(sigma->0) =    -1797.42933823
 
 d Force =-0.1771965E+00[-0.217E+00,-0.137E+00]  d Energy =-0.1769700E+00-0.227E-03
 d Force =-0.4056409E+01[-0.421E+01,-0.390E+01]  d Ewald  =-0.4055825E+01-0.585E-03


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


    POTLOK:  cpu time      0.0743: 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     8.893306    1.015694
  FORCE total and by dimension   17.592335    6.431481
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.430427  see above
  kinetic energy EKIN   =        11.258697
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171730 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.950 BETA=-0.956
    WAVPRE:  cpu time      0.1872: real time      0.2052
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135809.13 KBytes
  max/ min on nodes  :       6991.37       4314.82

    ORTHCH:  cpu time      0.2223: real time      0.2235
     LOOP+:  cpu time      8.4719: real time      8.5658


--------------------------------------- Iteration     76(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8398: real time      2.8629
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9640: real time      2.9881

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1850255E+00  (-0.8479514E-03)
 number of electron    1199.9999828 magnetization 
 augmentation part      -32.2077101 magnetization 

  free energy =  -0.179724540566E+04  energy without entropy=  -0.179724421445E+04


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




--------------------------------------- Iteration     76(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2301: real time      0.2318
  RMM-DIIS:  cpu time      1.0298: real time      1.0366
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4406: real time      1.4501

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8650451E-03  (-0.1436949E-02)
 number of electron    1199.9999828 magnetization 
 augmentation part      -32.2084671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7462
  0.7462

  free energy =  -0.179724627071E+04  energy without entropy=  -0.179724528111E+04


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




--------------------------------------- Iteration     76(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0946: real time      0.0951
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2236: real time      0.2285
  RMM-DIIS:  cpu time      1.1328: real time      1.1406
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5720: real time      1.5858

 eigenvalue-minimisations  :  1666
 total energy-change (2. order) :-0.1902581E-03  (-0.2312005E-03)
 number of electron    1199.9999828 magnetization 
 augmentation part      -32.2090600 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6116
  0.6116  0.6116

  free energy =  -0.179724646097E+04  energy without entropy=  -0.179724532003E+04


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




--------------------------------------- Iteration     76(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2275: real time      0.2291
  RMM-DIIS:  cpu time      0.7738: real time      0.7816
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1286: real time      1.1390

 eigenvalue-minimisations  :  1023
 total energy-change (2. order) : 0.2041095E-05  (-0.2967897E-04)
 number of electron    1199.9999828 magnetization 
 augmentation part      -32.2090600 magnetization 

  free energy =  -0.179724645893E+04  energy without entropy=  -0.179724546906E+04


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




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


    CHARGE:  cpu time      0.0497: real time      0.0504
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5855: real time      0.5895
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1797.24645893 eV

  energy  without entropy=    -1797.24546906  energy(sigma->0) =    -1797.24596399
 
 d Force =-0.1842329E+00[-0.226E+00,-0.142E+00]  d Energy =-0.1839682E+00-0.265E-03
 d Force =-0.3971056E+01[-0.413E+01,-0.381E+01]  d Ewald  =-0.3970450E+01-0.606E-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     9.708973    1.043025
  FORCE total and by dimension   18.065723    7.240276
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0006: real time      0.0006

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.246459  see above
  kinetic energy EKIN   =        11.074629
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171830 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.953 BETA=-0.961
    WAVPRE:  cpu time      0.2396: real time      0.2471
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135807.77 KBytes
  max/ min on nodes  :       6991.68       4315.40

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.5040: real time      8.5809


--------------------------------------- Iteration     77(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.6945: real time      2.7137
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8196: real time      2.8396

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1945604E+00  (-0.8525437E-03)
 number of electron    1199.9999832 magnetization 
 augmentation part      -32.2112479 magnetization 

  free energy =  -0.179705190059E+04  energy without entropy=  -0.179705152916E+04


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




--------------------------------------- Iteration     77(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2304: real time      0.2320
  RMM-DIIS:  cpu time      1.0249: real time      1.0320
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4360: real time      1.4456

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9663238E-03  (-0.1440399E-02)
 number of electron    1199.9999832 magnetization 
 augmentation part      -32.2101531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6683
  0.6683

  free energy =  -0.179705286692E+04  energy without entropy=  -0.179705255881E+04


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




--------------------------------------- Iteration     77(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.1666: real time      1.1747
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0532: real time      0.0534
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5773: real time      1.5880

 eigenvalue-minimisations  :  1694
 total energy-change (2. order) :-0.1925280E-03  (-0.2394556E-03)
 number of electron    1199.9999832 magnetization 
 augmentation part      -32.2114216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5451
  0.5451  0.5451

  free energy =  -0.179705305944E+04  energy without entropy=  -0.179705264492E+04


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




--------------------------------------- Iteration     77(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0683
    SETDIJ:  cpu time      0.0262: real time      0.0263
    EDDIAG:  cpu time      0.2687: real time      0.2703
  RMM-DIIS:  cpu time      0.7895: real time      0.7946
    ORTHCH:  cpu time      0.0584: real time      0.0588
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.2133: real time      1.2208

 eigenvalue-minimisations  :  1021
 total energy-change (2. order) : 0.9048388E-05  (-0.3174169E-04)
 number of electron    1199.9999832 magnetization 
 augmentation part      -32.2114216 magnetization 

  free energy =  -0.179705305040E+04  energy without entropy=  -0.179705270902E+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      0.5911: real time      0.5944
    FORCOR:  cpu time      0.1038: real time      0.1046
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.05305040 eV

  energy  without entropy=    -1797.05270902  energy(sigma->0) =    -1797.05287971
 
 d Force =-0.1937566E+00[-0.237E+00,-0.150E+00]  d Energy =-0.1934085E+00-0.348E-03
 d Force =-0.3890906E+01[-0.405E+01,-0.373E+01]  d Ewald  =-0.3890313E+01-0.593E-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    10.623655    1.074055
  FORCE total and by dimension   18.603177    8.151575
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.053050  see above
  kinetic energy EKIN   =        10.881144
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171906 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.976
    WAVPRE:  cpu time      0.1865: real time      0.2251
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135808.30 KBytes
  max/ min on nodes  :       6992.75       4315.44

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      8.3946: real time      8.4920


--------------------------------------- Iteration     78(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7383: real time      2.7578
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      2.8643: real time      2.8847

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2050255E+00  (-0.8212877E-03)
 number of electron    1199.9999828 magnetization 
 augmentation part      -32.2122444 magnetization 

  free energy =  -0.179684803391E+04  energy without entropy=  -0.179684794532E+04


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




--------------------------------------- Iteration     78(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.0261: real time      1.0334
    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      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4359: real time      1.4458

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1094180E-02  (-0.1374136E-02)
 number of electron    1199.9999828 magnetization 
 augmentation part      -32.2129961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6598
  0.6598

  free energy =  -0.179684912809E+04  energy without entropy=  -0.179684904086E+04


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




--------------------------------------- Iteration     78(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0774
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2264: real time      0.2282
  RMM-DIIS:  cpu time      1.1915: real time      1.2068
    ORTHCH:  cpu time      0.0574: real time      0.0582
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6153: real time      1.6344

 eigenvalue-minimisations  :  1653
 total energy-change (2. order) :-0.1637231E-03  (-0.1973669E-03)
 number of electron    1199.9999828 magnetization 
 augmentation part      -32.2129560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7624
  0.7624  0.7624

  free energy =  -0.179684929181E+04  energy without entropy=  -0.179684920444E+04


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




--------------------------------------- Iteration     78(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2253: real time      0.2266
  RMM-DIIS:  cpu time      0.7154: real time      0.7206
    ORTHCH:  cpu time      0.0563: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0683: real time      1.0759

 eigenvalue-minimisations  :   990
 total energy-change (2. order) : 0.1095871E-04  (-0.2736419E-04)
 number of electron    1199.9999828 magnetization 
 augmentation part      -32.2129560 magnetization 

  free energy =  -0.179684928085E+04  energy without entropy=  -0.179684919166E+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      0.5865: real time      0.5899
    FORCOR:  cpu time      0.1000: real time      0.1004
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.84928085 eV

  energy  without entropy=    -1796.84919166  energy(sigma->0) =    -1796.84923626
 
 d Force =-0.2039874E+00[-0.249E+00,-0.159E+00]  d Energy =-0.2037695E+00-0.218E-03
 d Force =-0.3819493E+01[-0.398E+01,-0.366E+01]  d Ewald  =-0.3818946E+01-0.547E-03


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


    POTLOK:  cpu time      0.0778: real time      0.0781


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.618250    1.110337
  FORCE total and by dimension   19.231602    9.148275
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.849281  see above
  kinetic energy EKIN   =        10.677623
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171658 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.1910: real time      0.1984
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135813.14 KBytes
  max/ min on nodes  :       6994.16       4316.22

    ORTHCH:  cpu time      0.2247: real time      0.2260
     LOOP+:  cpu time      8.3293: real time      8.4039


--------------------------------------- Iteration     79(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.8800: real time      2.9012
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0067: real time      3.0289

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) : 0.2127540E+00  (-0.1125440E-02)
 number of electron    1199.9999831 magnetization 
 augmentation part      -32.2161085 magnetization 

  free energy =  -0.179663653784E+04  energy without entropy=  -0.179663652306E+04


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




--------------------------------------- Iteration     79(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2281: real time      0.2297
  RMM-DIIS:  cpu time      1.0266: real time      1.0348
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4355: real time      1.4465

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1316599E-02  (-0.1472581E-02)
 number of electron    1199.9999831 magnetization 
 augmentation part      -32.2154112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6632
  0.6632

  free energy =  -0.179663785444E+04  energy without entropy=  -0.179663783892E+04


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




--------------------------------------- Iteration     79(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2262: real time      0.2279
  RMM-DIIS:  cpu time      1.1297: real time      1.1380
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5371: real time      1.5483

 eigenvalue-minimisations  :  1645
 total energy-change (2. order) :-0.1729644E-03  (-0.2239412E-03)
 number of electron    1199.9999831 magnetization 
 augmentation part      -32.2156157 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6519
  0.6519  0.6519

  free energy =  -0.179663802740E+04  energy without entropy=  -0.179663801169E+04


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




--------------------------------------- Iteration     79(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0621
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2267: real time      0.2283
  RMM-DIIS:  cpu time      0.7392: real time      0.7447
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.0947: real time      1.1040

 eigenvalue-minimisations  :  1030
 total energy-change (2. order) :-0.7237613E-05  (-0.3158069E-04)
 number of electron    1199.9999831 magnetization 
 augmentation part      -32.2156157 magnetization 

  free energy =  -0.179663803464E+04  energy without entropy=  -0.179663801907E+04


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




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


    CHARGE:  cpu time      0.0497: real time      0.0500
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5841: real time      0.5877
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1796.63803464 eV

  energy  without entropy=    -1796.63801907  energy(sigma->0) =    -1796.63802685
 
 d Force =-0.2114474E+00[-0.256E+00,-0.167E+00]  d Energy =-0.2112462E+00-0.201E-03
 d Force =-0.3757615E+01[-0.391E+01,-0.360E+01]  d Ewald  =-0.3757165E+01-0.450E-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    12.637035    1.151449
  FORCE total and by dimension   19.943687   10.174009
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.638035  see above
  kinetic energy EKIN   =        10.466890
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171145 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.028 BETA=-1.036
    WAVPRE:  cpu time      0.1899: real time      0.1992
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135815.69 KBytes
  max/ min on nodes  :       6995.41       4315.23

    ORTHCH:  cpu time      0.2231: real time      0.2248
     LOOP+:  cpu time      8.4125: real time      8.4877


--------------------------------------- Iteration     80(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.7772: real time      2.7964
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0503: real time      0.0507
    MIXING:  cpu time      0.0118: real time      0.0119
    --------------------------------------------
      LOOP:  cpu time      2.9112: real time      2.9314

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.2127214E+00  (-0.1671082E-02)
 number of electron    1199.9999835 magnetization 
 augmentation part      -32.2189204 magnetization 

  free energy =  -0.179642530603E+04  energy without entropy=  -0.179642530408E+04


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




--------------------------------------- Iteration     80(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1281: real time      0.1291
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2253: real time      0.2268
  RMM-DIIS:  cpu time      1.0611: real time      1.0699
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5454: real time      1.5573

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1437824E-02  (-0.1542783E-02)
 number of electron    1199.9999835 magnetization 
 augmentation part      -32.2182515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6166
  0.6166

  free energy =  -0.179642674385E+04  energy without entropy=  -0.179642674213E+04


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




--------------------------------------- Iteration     80(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      1.1267: real time      1.1402
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5374: real time      1.5535

 eigenvalue-minimisations  :  1650
 total energy-change (2. order) :-0.1836031E-03  (-0.2160499E-03)
 number of electron    1199.9999835 magnetization 
 augmentation part      -32.2179651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7686
  0.7686  0.7686

  free energy =  -0.179642692746E+04  energy without entropy=  -0.179642692561E+04


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




--------------------------------------- Iteration     80(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      0.7508: real time      0.7560
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1046: real time      1.1121

 eigenvalue-minimisations  :  1046
 total energy-change (2. order) :-0.3078661E-05  (-0.3359592E-04)
 number of electron    1199.9999835 magnetization 
 augmentation part      -32.2179651 magnetization 

  free energy =  -0.179642693054E+04  energy without entropy=  -0.179642692875E+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      0.5864: real time      0.5897
    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  =     -1796.42693054 eV

  energy  without entropy=    -1796.42692875  energy(sigma->0) =    -1796.42692965
 
 d Force =-0.2111897E+00[-0.254E+00,-0.168E+00]  d Energy =-0.2111041E+00-0.856E-04
 d Force =-0.3702249E+01[-0.386E+01,-0.355E+01]  d Ewald  =-0.3701918E+01-0.332E-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    13.586716    1.194210
  FORCE total and by dimension   20.684330   11.136428
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.426931  see above
  kinetic energy EKIN   =        10.256626
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170305 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   288.197
 mean temperature <T/S>/<1/S>  :   288.197

 Prediction of Wavefunctions ALPHA= 2.052 BETA=-1.060
    WAVPRE:  cpu time      0.1930: real time      0.2325
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135817.73 KBytes
  max/ min on nodes  :       6996.84       4316.01

    ORTHCH:  cpu time      0.2225: real time      0.2238
     LOOP+:  cpu time      8.4429: real time      8.5474


--------------------------------------- Iteration     81(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.7802: real time      2.7988
       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      2.9040: real time      2.9235

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2001150E+00  (-0.1223850E-02)
 number of electron    1199.9999838 magnetization 
 augmentation part      -32.2215737 magnetization 

  free energy =  -0.179622681242E+04  energy without entropy=  -0.179622681228E+04


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




--------------------------------------- Iteration     81(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2304: real time      0.2318
  RMM-DIIS:  cpu time      1.0300: real time      1.0371
    ORTHCH:  cpu time      0.0562: real time      0.0564
       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      1.4394: real time      1.4488

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1384121E-02  (-0.1513155E-02)
 number of electron    1199.9999838 magnetization 
 augmentation part      -32.2207057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6514
  0.6514

  free energy =  -0.179622819654E+04  energy without entropy=  -0.179622819640E+04


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




--------------------------------------- Iteration     81(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0808
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2244: real time      0.2259
  RMM-DIIS:  cpu time      1.1592: real time      1.1671
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5836: real time      1.5955

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.2148745E-03  (-0.2534233E-03)
 number of electron    1199.9999838 magnetization 
 augmentation part      -32.2204648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7136
  0.7136  0.7136

  free energy =  -0.179622841142E+04  energy without entropy=  -0.179622841127E+04


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




--------------------------------------- Iteration     81(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2265: real time      0.2278
  RMM-DIIS:  cpu time      0.7428: real time      0.7485
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.0979: real time      1.1058

 eigenvalue-minimisations  :  1034
 total energy-change (2. order) :-0.5470880E-05  (-0.3451057E-04)
 number of electron    1199.9999838 magnetization 
 augmentation part      -32.2204648 magnetization 

  free energy =  -0.179622841689E+04  energy without entropy=  -0.179622841674E+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      0.5847: real time      0.5880
    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      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.22841689 eV

  energy  without entropy=    -1796.22841674  energy(sigma->0) =    -1796.22841682
 
 d Force =-0.1984697E+00[-0.238E+00,-0.159E+00]  d Energy =-0.1985136E+00 0.440E-04
 d Force =-0.3650103E+01[-0.380E+01,-0.350E+01]  d Ewald  =-0.3649903E+01-0.200E-03


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


    POTLOK:  cpu time      0.0746: 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    14.364932    1.232899
  FORCE total and by dimension   21.354440   11.939025
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.228417  see above
  kinetic energy EKIN   =        10.059142
  kin. lattice  EKIN_LAT=         0.000000  (temperature  260.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169275 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.057 BETA=-1.064
    WAVPRE:  cpu time      0.1894: real time      0.1987
    FEWALD:  cpu time      0.0078: real time      0.0080

 real space projection operators:
  total allocation   :     135826.41 KBytes
  max/ min on nodes  :       6997.22       4315.84

    ORTHCH:  cpu time      0.2234: real time      0.2246
     LOOP+:  cpu time      8.3634: real time      8.4349


--------------------------------------- Iteration     82(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.9144: real time      2.9410
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0401: real time      3.0675

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.1726431E+00  (-0.1858018E-02)
 number of electron    1199.9999847 magnetization 
 augmentation part      -32.2238186 magnetization 

  free energy =  -0.179605576835E+04  energy without entropy=  -0.179605576835E+04


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




--------------------------------------- Iteration     82(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2283: real time      0.2300
  RMM-DIIS:  cpu time      1.0265: real time      1.0334
    ORTHCH:  cpu time      0.0566: 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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4355: real time      1.4452

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1376167E-02  (-0.1448892E-02)
 number of electron    1199.9999847 magnetization 
 augmentation part      -32.2229476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5838
  0.5838

  free energy =  -0.179605714452E+04  energy without entropy=  -0.179605714452E+04


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




--------------------------------------- Iteration     82(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      1.1352: real time      1.1437
    ORTHCH:  cpu time      0.0564: 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      1.5441: real time      1.5551

 eigenvalue-minimisations  :  1663
 total energy-change (2. order) :-0.2102466E-03  (-0.2344581E-03)
 number of electron    1199.9999847 magnetization 
 augmentation part      -32.2222839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6560
  0.6560  0.6560

  free energy =  -0.179605735477E+04  energy without entropy=  -0.179605735476E+04


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




--------------------------------------- Iteration     82(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2460: real time      0.2475
  RMM-DIIS:  cpu time      0.7535: real time      0.7586
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1274: real time      1.1348

 eigenvalue-minimisations  :  1045
 total energy-change (2. order) :-0.1379277E-04  (-0.3490710E-04)
 number of electron    1199.9999847 magnetization 
 augmentation part      -32.2222839 magnetization 

  free energy =  -0.179605736856E+04  energy without entropy=  -0.179605736855E+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      0.5864: real time      0.5897
    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  =     -1796.05736856 eV

  energy  without entropy=    -1796.05736855  energy(sigma->0) =    -1796.05736856
 
 d Force =-0.1709479E+00[-0.207E+00,-0.135E+00]  d Energy =-0.1710483E+00 0.100E-03
 d Force =-0.3598927E+01[-0.375E+01,-0.345E+01]  d Ewald  =-0.3598837E+01-0.894E-04


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


    POTLOK:  cpu time      0.0769: 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    14.871512    1.260615
  FORCE total and by dimension   21.834500   12.486959
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.057369  see above
  kinetic energy EKIN   =         9.889013
  kin. lattice  EKIN_LAT=         0.000000  (temperature  255.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.168356 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.045 BETA=-1.051
    WAVPRE:  cpu time      0.2125: real time      0.2502
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135831.75 KBytes
  max/ min on nodes  :       6998.21       4316.63

    ORTHCH:  cpu time      0.2240: real time      0.2260
     LOOP+:  cpu time      8.5148: real time      8.6179


--------------------------------------- Iteration     83(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8275: real time      2.8899
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9519: real time      3.0151

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1317241E+00  (-0.1490902E-02)
 number of electron    1199.9999858 magnetization 
 augmentation part      -32.2253935 magnetization 

  free energy =  -0.179592563068E+04  energy without entropy=  -0.179592563068E+04


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




--------------------------------------- Iteration     83(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      1.0274: real time      1.0341
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4386: real time      1.4477

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1127985E-02  (-0.1232506E-02)
 number of electron    1199.9999858 magnetization 
 augmentation part      -32.2245852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6400
  0.6400

  free energy =  -0.179592675866E+04  energy without entropy=  -0.179592675866E+04


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




--------------------------------------- Iteration     83(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      1.1629: real time      1.1708
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5708: real time      1.5814

 eigenvalue-minimisations  :  1679
 total energy-change (2. order) :-0.2032212E-03  (-0.2251601E-03)
 number of electron    1199.9999858 magnetization 
 augmentation part      -32.2241474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7282
  0.7282  0.7282

  free energy =  -0.179592696188E+04  energy without entropy=  -0.179592696188E+04


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




--------------------------------------- Iteration     83(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0865: real time      0.0870
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2224: real time      0.2237
  RMM-DIIS:  cpu time      0.7193: real time      0.7244
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.0965: real time      1.1037

 eigenvalue-minimisations  :  1004
 total energy-change (2. order) :-0.2489447E-05  (-0.2840059E-04)
 number of electron    1199.9999858 magnetization 
 augmentation part      -32.2241474 magnetization 

  free energy =  -0.179592696437E+04  energy without entropy=  -0.179592696437E+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      0.6266: real time      0.6346
    FORCOR:  cpu time      0.0997: real time      0.1000
    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  =     -1795.92696437 eV

  energy  without entropy=    -1795.92696437  energy(sigma->0) =    -1795.92696437
 
 d Force =-0.1303085E+00[-0.163E+00,-0.974E-01]  d Energy =-0.1304042E+00 0.957E-04
 d Force =-0.3550360E+01[-0.370E+01,-0.340E+01]  d Ewald  =-0.3550342E+01-0.188E-04


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


    POTLOK:  cpu time      0.0754: real time      0.1034


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    15.008727    1.270484
  FORCE total and by dimension   22.005423   12.685830
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.926964  see above
  kinetic energy EKIN   =         9.759095
  kin. lattice  EKIN_LAT=         0.000000  (temperature  252.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.167870 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.018 BETA=-1.024
    WAVPRE:  cpu time      0.1873: real time      0.2097
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135831.83 KBytes
  max/ min on nodes  :       6999.51       4317.99

    ORTHCH:  cpu time      0.2598: real time      0.2612
     LOOP+:  cpu time      8.4721: real time      8.6311


--------------------------------------- Iteration     84(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7647: real time      2.7842
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8904: real time      2.9107

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.8390588E-01  (-0.1260054E-02)
 number of electron    1199.9999864 magnetization 
 augmentation part      -32.2262596 magnetization 

  free energy =  -0.179584305601E+04  energy without entropy=  -0.179584305601E+04


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




--------------------------------------- Iteration     84(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.0315: real time      1.0382
    ORTHCH:  cpu time      0.0567: real time      0.0570
       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      1.4433: real time      1.4526

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1047678E-02  (-0.1154362E-02)
 number of electron    1199.9999864 magnetization 
 augmentation part      -32.2253289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6565
  0.6565

  free energy =  -0.179584410369E+04  energy without entropy=  -0.179584410369E+04


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




--------------------------------------- Iteration     84(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2294: real time      0.2315
  RMM-DIIS:  cpu time      1.1576: real time      1.1654
    ORTHCH:  cpu time      0.0559: real time      0.0562
       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      1.5664: real time      1.5774

 eigenvalue-minimisations  :  1687
 total energy-change (2. order) :-0.2124954E-03  (-0.2292374E-03)
 number of electron    1199.9999864 magnetization 
 augmentation part      -32.2247130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6779
  0.6779  0.6779

  free energy =  -0.179584431618E+04  energy without entropy=  -0.179584431618E+04


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




--------------------------------------- Iteration     84(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      0.7484: real time      0.7534
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1061: real time      1.1134

 eigenvalue-minimisations  :  1004
 total energy-change (2. order) :-0.6592047E-05  (-0.2860973E-04)
 number of electron    1199.9999864 magnetization 
 augmentation part      -32.2247130 magnetization 

  free energy =  -0.179584432277E+04  energy without entropy=  -0.179584432277E+04


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




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


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5879: real time      0.5913
    FORCOR:  cpu time      0.1024: real time      0.1028
    FORHAR:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.84432277 eV

  energy  without entropy=    -1795.84432277  energy(sigma->0) =    -1795.84432277
 
 d Force =-0.8258662E-01[-0.114E+00,-0.507E-01]  d Energy =-0.8264160E-01 0.550E-04
 d Force =-0.3509315E+01[-0.366E+01,-0.336E+01]  d Ewald  =-0.3509330E+01 0.149E-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    14.743223    1.259605
  FORCE total and by dimension   21.816990   12.503141
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.844323  see above
  kinetic energy EKIN   =         9.676342
  kin. lattice  EKIN_LAT=         0.000000  (temperature  250.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.167981 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.992
    WAVPRE:  cpu time      0.1925: real time      0.2003
    FEWALD:  cpu time      0.0084: real time      0.0085

 real space projection operators:
  total allocation   :     135836.52 KBytes
  max/ min on nodes  :       6998.84       4318.27

    ORTHCH:  cpu time      0.2295: real time      0.2307
     LOOP+:  cpu time      8.3647: real time      8.4313


--------------------------------------- Iteration     85(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7943: real time      2.8135
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9191: real time      2.9391

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.3743833E-01  (-0.1157828E-02)
 number of electron    1199.9999867 magnetization 
 augmentation part      -32.2252027 magnetization 

  free energy =  -0.179580687785E+04  energy without entropy=  -0.179580687785E+04


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




--------------------------------------- Iteration     85(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      1.0258: real time      1.0326
    ORTHCH:  cpu time      0.0564: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4370: real time      1.4465

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8782789E-03  (-0.9829415E-03)
 number of electron    1199.9999866 magnetization 
 augmentation part      -32.2252450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6748
  0.6748

  free energy =  -0.179580775613E+04  energy without entropy=  -0.179580775613E+04


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




--------------------------------------- Iteration     85(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.2002: real time      1.2082
    ORTHCH:  cpu time      0.0704: real time      0.0830
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0600: real time      0.0706
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6337: real time      1.6668

 eigenvalue-minimisations  :  1629
 total energy-change (2. order) :-0.1786393E-03  (-0.1909992E-03)
 number of electron    1199.9999866 magnetization 
 augmentation part      -32.2251856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7130
  0.7130  0.7130

  free energy =  -0.179580793477E+04  energy without entropy=  -0.179580793477E+04


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




--------------------------------------- Iteration     85(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      0.7013: real time      0.7060
    ORTHCH:  cpu time      0.0543: real time      0.0545
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.0592: real time      1.0662

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5118978E-05  (-0.2462932E-04)
 number of electron    1199.9999866 magnetization 
 augmentation part      -32.2251856 magnetization 

  free energy =  -0.179580793989E+04  energy without entropy=  -0.179580793989E+04


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




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


    CHARGE:  cpu time      0.0499: real time      0.0501
    FORLOC:  cpu time      0.0385: real time      0.0385
    FORNL :  cpu time      0.5867: real time      0.5898
    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  =     -1795.80793989 eV

  energy  without entropy=    -1795.80793989  energy(sigma->0) =    -1795.80793989
 
 d Force =-0.3629892E-01[-0.693E-01,-0.327E-02]  d Energy =-0.3638288E-01 0.840E-04
 d Force =-0.3482441E+01[-0.364E+01,-0.332E+01]  d Ewald  =-0.3482481E+01 0.401E-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    14.071435    1.228082
  FORCE total and by dimension   21.271005   11.936400
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.807940  see above
  kinetic energy EKIN   =         9.639331
  kin. lattice  EKIN_LAT=         0.000000  (temperature  249.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.168609 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.956 BETA=-0.962
    WAVPRE:  cpu time      0.1841: real time      0.2313
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135837.84 KBytes
  max/ min on nodes  :       6998.84       4318.27

    ORTHCH:  cpu time      0.2201: real time      0.2258
     LOOP+:  cpu time      8.3819: real time      8.5135


--------------------------------------- Iteration     86(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0105: real time      0.0105
     EDDAV:  cpu time      2.8489: real time      2.8680
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9737: real time      2.9937

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.8462720E-03  (-0.8003522E-03)
 number of electron    1199.9999867 magnetization 
 augmentation part      -32.2248623 magnetization 

  free energy =  -0.179580708850E+04  energy without entropy=  -0.179580708850E+04


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




--------------------------------------- Iteration     86(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2318: real time      0.2333
  RMM-DIIS:  cpu time      1.0246: real time      1.0313
    ORTHCH:  cpu time      0.0554: real time      0.0563
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4361: real time      1.4459

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8200927E-03  (-0.9733694E-03)
 number of electron    1199.9999866 magnetization 
 augmentation part      -32.2247131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6807
  0.6807

  free energy =  -0.179580790859E+04  energy without entropy=  -0.179580790859E+04


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




--------------------------------------- Iteration     86(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2285: real time      0.2298
  RMM-DIIS:  cpu time      1.1417: real time      1.1497
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5507: real time      1.5611

 eigenvalue-minimisations  :  1650
 total energy-change (2. order) :-0.1881226E-03  (-0.2044845E-03)
 number of electron    1199.9999866 magnetization 
 augmentation part      -32.2243747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6925
  0.6925  0.6925

  free energy =  -0.179580809672E+04  energy without entropy=  -0.179580809672E+04


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




--------------------------------------- Iteration     86(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      0.7009: real time      0.7058
    ORTHCH:  cpu time      0.0564: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.0573: real time      1.0649

 eigenvalue-minimisations  :   975
 total energy-change (2. order) :-0.2066219E-05  (-0.2474321E-04)
 number of electron    1199.9999866 magnetization 
 augmentation part      -32.2243747 magnetization 

  free energy =  -0.179580809878E+04  energy without entropy=  -0.179580809878E+04


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




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


    CHARGE:  cpu time      0.0491: real time      0.0494
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5847: real time      0.5878
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.80809878 eV

  energy  without entropy=    -1795.80809878  energy(sigma->0) =    -1795.80809878
 
 d Force = 0.2713587E-03[-0.357E-01, 0.362E-01]  d Energy = 0.1588905E-03 0.112E-03
 d Force =-0.3474280E+01[-0.364E+01,-0.330E+01]  d Ewald  =-0.3474353E+01 0.729E-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    13.061501    1.181522
  FORCE total and by dimension   20.464558   11.050891
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.808099  see above
  kinetic energy EKIN   =         9.638549
  kin. lattice  EKIN_LAT=         0.000000  (temperature  249.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169550 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.931 BETA=-0.938
    WAVPRE:  cpu time      0.1911: real time      0.1983
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135843.00 KBytes
  max/ min on nodes  :       6996.69       4318.17

    ORTHCH:  cpu time      0.2233: real time      0.2245
     LOOP+:  cpu time      8.3850: real time      8.4498


--------------------------------------- Iteration     87(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7482: real time      2.7670
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8724: real time      2.8920

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2074901E-01  (-0.1143239E-02)
 number of electron    1199.9999868 magnetization 
 augmentation part      -32.2224569 magnetization 

  free energy =  -0.179582884573E+04  energy without entropy=  -0.179582884573E+04


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




--------------------------------------- Iteration     87(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      1.0777: real time      1.0850
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4866: real time      1.4963

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8790100E-03  (-0.9958663E-03)
 number of electron    1199.9999868 magnetization 
 augmentation part      -32.2233964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6875
  0.6875

  free energy =  -0.179582972474E+04  energy without entropy=  -0.179582972474E+04


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




--------------------------------------- Iteration     87(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0800: real time      0.0806
    SETDIJ:  cpu time      0.0205: real time      0.0206
    EDDIAG:  cpu time      0.2747: real time      0.2763
  RMM-DIIS:  cpu time      1.1282: real time      1.1364
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0532: real time      0.0534
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6152: real time      1.6260

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1835240E-03  (-0.1958120E-03)
 number of electron    1199.9999868 magnetization 
 augmentation part      -32.2235530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7650
  0.7650  0.7650

  free energy =  -0.179582990826E+04  energy without entropy=  -0.179582990826E+04


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




--------------------------------------- Iteration     87(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      0.6988: real time      0.7035
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.0555: real time      1.0623

 eigenvalue-minimisations  :   977
 total energy-change (2. order) :-0.5214199E-05  (-0.2613005E-04)
 number of electron    1199.9999868 magnetization 
 augmentation part      -32.2235530 magnetization 

  free energy =  -0.179582991348E+04  energy without entropy=  -0.179582991348E+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      0.5837: real time      0.5868
    FORCOR:  cpu time      0.1009: 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  =     -1795.82991348 eV

  energy  without entropy=    -1795.82991348  energy(sigma->0) =    -1795.82991348
 
 d Force = 0.2203792E-01[-0.174E-01, 0.614E-01]  d Energy = 0.2181470E-01 0.223E-03
 d Force =-0.3484690E+01[-0.367E+01,-0.330E+01]  d Ewald  =-0.3484809E+01 0.119E-03


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


    POTLOK:  cpu time      0.0758: real time      0.0761


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.802615    1.126726
  FORCE total and by dimension   19.515474    9.930267
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.829913  see above
  kinetic energy EKIN   =         9.659441
  kin. lattice  EKIN_LAT=         0.000000  (temperature  249.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170473 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.917 BETA=-0.924
    WAVPRE:  cpu time      0.1852: real time      0.2255
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135838.31 KBytes
  max/ min on nodes  :       6995.95       4317.61

    ORTHCH:  cpu time      0.2247: real time      0.2265
     LOOP+:  cpu time      8.3658: real time      8.4645


--------------------------------------- Iteration     88(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8264: real time      2.8452
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9516: real time      2.9712

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.2680894E-01  (-0.1325181E-02)
 number of electron    1199.9999871 magnetization 
 augmentation part      -32.2218461 magnetization 

  free energy =  -0.179585671720E+04  energy without entropy=  -0.179585671720E+04


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




--------------------------------------- Iteration     88(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0851: real time      0.0858
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      1.0334: real time      1.0401
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4701: real time      1.4793

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9957749E-03  (-0.1100512E-02)
 number of electron    1199.9999871 magnetization 
 augmentation part      -32.2221528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6385
  0.6385

  free energy =  -0.179585771298E+04  energy without entropy=  -0.179585771298E+04


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




--------------------------------------- Iteration     88(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2308: real time      0.2321
  RMM-DIIS:  cpu time      1.1268: real time      1.1385
    ORTHCH:  cpu time      0.0585: real time      0.0588
       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      1.5393: real time      1.5537

 eigenvalue-minimisations  :  1654
 total energy-change (2. order) :-0.1889092E-03  (-0.2115585E-03)
 number of electron    1199.9999871 magnetization 
 augmentation part      -32.2218177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6590
  0.6590  0.6590

  free energy =  -0.179585790189E+04  energy without entropy=  -0.179585790189E+04


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




--------------------------------------- Iteration     88(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0947: real time      0.0960
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2237: real time      0.2251
  RMM-DIIS:  cpu time      0.7262: real time      0.7310
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1126: real time      1.1204

 eigenvalue-minimisations  :  1004
 total energy-change (2. order) :-0.9328272E-05  (-0.2833961E-04)
 number of electron    1199.9999871 magnetization 
 augmentation part      -32.2218177 magnetization 

  free energy =  -0.179585791122E+04  energy without entropy=  -0.179585791122E+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      0.5890
    FORCOR:  cpu time      0.1006: real time      0.1010
    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  =     -1795.85791122 eV

  energy  without entropy=    -1795.85791122  energy(sigma->0) =    -1795.85791122
 
 d Force = 0.2829039E-01[-0.140E-01, 0.706E-01]  d Energy = 0.2799774E-01 0.293E-03
 d Force =-0.3506537E+01[-0.370E+01,-0.332E+01]  d Ewald  =-0.3506722E+01 0.185E-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    10.407632    1.072172
  FORCE total and by dimension   18.570558    8.686993
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.857911  see above
  kinetic energy EKIN   =         9.686734
  kin. lattice  EKIN_LAT=         0.000000  (temperature  250.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171177 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.918 BETA=-0.926
    WAVPRE:  cpu time      0.1907: real time      0.1985
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135836.98 KBytes
  max/ min on nodes  :       6997.03       4317.14

    ORTHCH:  cpu time      0.2247: real time      0.2260
     LOOP+:  cpu time      8.4163: real time      8.4848


--------------------------------------- Iteration     89(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.9529: real time      2.9727
       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      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0764: real time      3.0971

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.2034654E-01  (-0.1393933E-02)
 number of electron    1199.9999876 magnetization 
 augmentation part      -32.2191987 magnetization 

  free energy =  -0.179587824843E+04  energy without entropy=  -0.179587824843E+04


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




--------------------------------------- Iteration     89(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2271: real time      0.2284
  RMM-DIIS:  cpu time      1.0262: real time      1.0332
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4322: real time      1.4419

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1133498E-02  (-0.1209133E-02)
 number of electron    1199.9999876 magnetization 
 augmentation part      -32.2200009 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6064
  0.6064

  free energy =  -0.179587938193E+04  energy without entropy=  -0.179587938193E+04


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




--------------------------------------- Iteration     89(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      1.1616: real time      1.1697
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0529: real time      0.0531
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5697: real time      1.5802

 eigenvalue-minimisations  :  1684
 total energy-change (2. order) :-0.2479835E-03  (-0.2607843E-03)
 number of electron    1199.9999876 magnetization 
 augmentation part      -32.2200219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7562
  0.7562  0.7562

  free energy =  -0.179587962991E+04  energy without entropy=  -0.179587962991E+04


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




--------------------------------------- Iteration     89(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2316: real time      0.2332
  RMM-DIIS:  cpu time      0.7893: real time      0.7943
    ORTHCH:  cpu time      0.0555: real time      0.0560
       DOS:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1488: real time      1.1564

 eigenvalue-minimisations  :  1027
 total energy-change (2. order) :-0.1251129E-04  (-0.3482550E-04)
 number of electron    1199.9999876 magnetization 
 augmentation part      -32.2200219 magnetization 

  free energy =  -0.179587964242E+04  energy without entropy=  -0.179587964242E+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      0.5833: real time      0.5865
    FORCOR:  cpu time      0.0999: real time      0.1002
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.87964242 eV

  energy  without entropy=    -1795.87964242  energy(sigma->0) =    -1795.87964242
 
 d Force = 0.2215504E-01[-0.217E-01, 0.660E-01]  d Energy = 0.2173121E-01 0.424E-03
 d Force =-0.3527818E+01[-0.373E+01,-0.333E+01]  d Ewald  =-0.3528047E+01 0.229E-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     8.958012    1.023557
  FORCE total and by dimension   17.728529    7.400389
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.879642  see above
  kinetic energy EKIN   =         9.708169
  kin. lattice  EKIN_LAT=         0.000000  (temperature  251.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171473 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.935 BETA=-0.944
    WAVPRE:  cpu time      0.1830: real time      0.2402
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135834.48 KBytes
  max/ min on nodes  :       6996.40       4318.90

    ORTHCH:  cpu time      0.2656: real time      0.2672
     LOOP+:  cpu time      8.6019: real time      8.7177


--------------------------------------- Iteration     90(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.9272: real time      2.9488
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0517: real time      3.0741

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.6936337E-02  (-0.1313236E-02)
 number of electron    1199.9999880 magnetization 
 augmentation part      -32.2176791 magnetization 

  free energy =  -0.179588656625E+04  energy without entropy=  -0.179588656625E+04


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




--------------------------------------- Iteration     90(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0647
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      1.0254: real time      1.0323
    ORTHCH:  cpu time      0.0553: real time      0.0555
       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      1.4351: real time      1.4488

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1142838E-02  (-0.1231263E-02)
 number of electron    1199.9999880 magnetization 
 augmentation part      -32.2179738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5809
  0.5809

  free energy =  -0.179588770909E+04  energy without entropy=  -0.179588770909E+04


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




--------------------------------------- Iteration     90(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2273: real time      0.2288
  RMM-DIIS:  cpu time      1.1457: real time      1.1535
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5539: real time      1.5643

 eigenvalue-minimisations  :  1670
 total energy-change (2. order) :-0.2181410E-03  (-0.2412425E-03)
 number of electron    1199.9999880 magnetization 
 augmentation part      -32.2174906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6849
  0.6849  0.6849

  free energy =  -0.179588792723E+04  energy without entropy=  -0.179588792723E+04


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




--------------------------------------- Iteration     90(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2276: real time      0.2289
  RMM-DIIS:  cpu time      0.7320: real time      0.7371
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0873: real time      1.0946

 eigenvalue-minimisations  :  1022
 total energy-change (2. order) :-0.1448750E-04  (-0.3417226E-04)
 number of electron    1199.9999880 magnetization 
 augmentation part      -32.2174906 magnetization 

  free energy =  -0.179588794172E+04  energy without entropy=  -0.179588794172E+04


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




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


    CHARGE:  cpu time      0.0489: real time      0.0491
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6119: real time      0.6173
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0617: real time      0.0619
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.88794172 eV

  energy  without entropy=    -1795.88794172  energy(sigma->0) =    -1795.88794172
 
 d Force = 0.8712369E-02[-0.351E-01, 0.525E-01]  d Energy = 0.8299292E-02 0.413E-03
 d Force =-0.3534577E+01[-0.374E+01,-0.333E+01]  d Ewald  =-0.3534836E+01 0.259E-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     7.925846    0.984572
  FORCE total and by dimension   17.053279    6.289185
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.887942  see above
  kinetic energy EKIN   =         9.716472
  kin. lattice  EKIN_LAT=         0.000000  (temperature  251.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171470 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   252.095
 mean temperature <T/S>/<1/S>  :   252.095

 Prediction of Wavefunctions ALPHA= 1.963 BETA=-0.972
    WAVPRE:  cpu time      0.1958: real time      0.2102
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135836.39 KBytes
  max/ min on nodes  :       6997.68       4318.76

    ORTHCH:  cpu time      0.2247: real time      0.2259
     LOOP+:  cpu time      8.5418: real time      8.6214


--------------------------------------- Iteration     91(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.9230: real time      2.9433
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0482: real time      3.0693

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.8387246E-02  (-0.1256917E-02)
 number of electron    1199.9999881 magnetization 
 augmentation part      -32.2147761 magnetization 

  free energy =  -0.179587953998E+04  energy without entropy=  -0.179587953998E+04


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




--------------------------------------- Iteration     91(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2311: real time      0.2327
  RMM-DIIS:  cpu time      1.0295: real time      1.0362
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4392: real time      1.4487

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9323076E-03  (-0.9751722E-03)
 number of electron    1199.9999881 magnetization 
 augmentation part      -32.2151285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6441
  0.6441

  free energy =  -0.179588047229E+04  energy without entropy=  -0.179588047229E+04


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




--------------------------------------- Iteration     91(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      1.1165: real time      1.1241
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5256: real time      1.5355

 eigenvalue-minimisations  :  1629
 total energy-change (2. order) :-0.1866344E-03  (-0.1954828E-03)
 number of electron    1199.9999881 magnetization 
 augmentation part      -32.2149623 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7833
  0.7833  0.7833

  free energy =  -0.179588065892E+04  energy without entropy=  -0.179588065892E+04


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




--------------------------------------- Iteration     91(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2277: real time      0.2292
  RMM-DIIS:  cpu time      0.7449: real time      0.7496
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1001: real time      1.1072

 eigenvalue-minimisations  :   988
 total energy-change (2. order) :-0.1348137E-04  (-0.2674790E-04)
 number of electron    1199.9999881 magnetization 
 augmentation part      -32.2149623 magnetization 

  free energy =  -0.179588067241E+04  energy without entropy=  -0.179588067241E+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      0.5850: real time      0.5881
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.88067241 eV

  energy  without entropy=    -1795.88067241  energy(sigma->0) =    -1795.88067241
 
 d Force =-0.6723757E-02[-0.493E-01, 0.358E-01]  d Energy =-0.7269311E-02 0.546E-03
 d Force =-0.3513787E+01[-0.372E+01,-0.331E+01]  d Ewald  =-0.3514049E+01 0.263E-03


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


    POTLOK:  cpu time      0.0760: 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     7.790354    0.955368
  FORCE total and by dimension   16.547453    6.240172
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.880672  see above
  kinetic energy EKIN   =         9.709591
  kin. lattice  EKIN_LAT=         0.000000  (temperature  251.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171081 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1863: real time      0.2263
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135840.53 KBytes
  max/ min on nodes  :       6998.73       4317.64

    ORTHCH:  cpu time      0.2274: real time      0.2286
     LOOP+:  cpu time      8.4561: real time      8.5665


--------------------------------------- Iteration     92(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0612
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.8199: real time      2.8387
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9451: real time      2.9649

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.2155676E-01  (-0.1353591E-02)
 number of electron    1199.9999881 magnetization 
 augmentation part      -32.2123812 magnetization 

  free energy =  -0.179585910216E+04  energy without entropy=  -0.179585910216E+04


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




--------------------------------------- Iteration     92(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0117
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.0304: real time      1.0372
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4414: real time      1.4512

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1012993E-02  (-0.1072641E-02)
 number of electron    1199.9999881 magnetization 
 augmentation part      -32.2122963 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6724
  0.6724

  free energy =  -0.179586011516E+04  energy without entropy=  -0.179586011516E+04


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




--------------------------------------- Iteration     92(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      1.1370: real time      1.1517
    ORTHCH:  cpu time      0.1116: real time      0.1122
       DOS:  cpu time      0.0170: real time      0.0170
    CHARGE:  cpu time      0.6051: real time      0.6068
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1712: real time      2.1902

 eigenvalue-minimisations  :  1618
 total energy-change (2. order) :-0.1723666E-03  (-0.1931986E-03)
 number of electron    1199.9999881 magnetization 
 augmentation part      -32.2116938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6628
  0.6628  0.6628

  free energy =  -0.179586028752E+04  energy without entropy=  -0.179586028752E+04


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




--------------------------------------- Iteration     92(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0626
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2546: real time      0.2566
  RMM-DIIS:  cpu time      0.7437: real time      0.7485
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1291: real time      1.1368

 eigenvalue-minimisations  :  1017
 total energy-change (2. order) :-0.1919572E-04  (-0.2991654E-04)
 number of electron    1199.9999881 magnetization 
 augmentation part      -32.2116938 magnetization 

  free energy =  -0.179586030672E+04  energy without entropy=  -0.179586030672E+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      0.5865: real time      0.5899
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.86030672 eV

  energy  without entropy=    -1795.86030672  energy(sigma->0) =    -1795.86030672
 
 d Force =-0.1990784E-01[-0.602E-01, 0.204E-01]  d Energy =-0.2036569E-01 0.458E-03
 d Force =-0.3456024E+01[-0.366E+01,-0.325E+01]  d Ewald  =-0.3456258E+01 0.234E-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     7.627816    0.934914
  FORCE total and by dimension   16.193188    6.175616
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.860307  see above
  kinetic energy EKIN   =         9.689701
  kin. lattice  EKIN_LAT=         0.000000  (temperature  250.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170606 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.016
    WAVPRE:  cpu time      0.1843: real time      0.2250
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135845.96 KBytes
  max/ min on nodes  :       6997.29       4317.95

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      9.0245: real time      9.1309


--------------------------------------- Iteration     93(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.8234: real time      2.8429
       DOS:  cpu time      0.0004: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9465: real time      2.9677

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.3037536E-01  (-0.1025865E-02)
 number of electron    1199.9999881 magnetization 
 augmentation part      -32.2084757 magnetization 

  free energy =  -0.179582991216E+04  energy without entropy=  -0.179582991216E+04


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




--------------------------------------- Iteration     93(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2328: real time      0.2342
  RMM-DIIS:  cpu time      1.0262: real time      1.0337
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4392: real time      1.4492

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9979212E-03  (-0.1022299E-02)
 number of electron    1199.9999881 magnetization 
 augmentation part      -32.2087266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6466
  0.6466

  free energy =  -0.179583091008E+04  energy without entropy=  -0.179583091008E+04


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




--------------------------------------- Iteration     93(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      1.1640: real time      1.1721
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5733: real time      1.5840

 eigenvalue-minimisations  :  1709
 total energy-change (2. order) :-0.2412636E-03  (-0.2475828E-03)
 number of electron    1199.9999881 magnetization 
 augmentation part      -32.2085605 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6362
  0.6362  0.6362

  free energy =  -0.179583115135E+04  energy without entropy=  -0.179583115135E+04


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




--------------------------------------- Iteration     93(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      0.7170: real time      0.7217
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0727: real time      1.0796

 eigenvalue-minimisations  :   990
 total energy-change (2. order) :-0.1936149E-04  (-0.2738782E-04)
 number of electron    1199.9999881 magnetization 
 augmentation part      -32.2085605 magnetization 

  free energy =  -0.179583117071E+04  energy without entropy=  -0.179583117071E+04


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




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


    CHARGE:  cpu time      0.0496: real time      0.0500
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5809: real time      0.5842
    FORCOR:  cpu time      0.0999: real time      0.1002
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.83117071 eV

  energy  without entropy=    -1795.83117071  energy(sigma->0) =    -1795.83117071
 
 d Force =-0.2872264E-01[-0.670E-01, 0.958E-02]  d Energy =-0.2913601E-01 0.413E-03
 d Force =-0.3356378E+01[-0.356E+01,-0.315E+01]  d Ewald  =-0.3356565E+01 0.187E-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     7.445072    0.920661
  FORCE total and by dimension   15.946308    6.100898
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.831171  see above
  kinetic energy EKIN   =         9.661081
  kin. lattice  EKIN_LAT=         0.000000  (temperature  249.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170090 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.016 BETA=-1.023
    WAVPRE:  cpu time      0.1922: real time      0.1999
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135847.58 KBytes
  max/ min on nodes  :       6995.89       4318.52

    ORTHCH:  cpu time      0.2221: real time      0.2233
     LOOP+:  cpu time      8.3748: real time      8.4732


--------------------------------------- Iteration     94(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7951: real time      2.8145
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0775: real time      0.0778
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9474: real time      2.9678

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.3426454E-01  (-0.1228203E-02)
 number of electron    1199.9999880 magnetization 
 augmentation part      -32.2060893 magnetization 

  free energy =  -0.179579688680E+04  energy without entropy=  -0.179579688680E+04


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




--------------------------------------- Iteration     94(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2448: real time      0.2465
  RMM-DIIS:  cpu time      1.0475: real time      1.0545
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0157: real time      0.0157
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4878: real time      1.4976

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9611046E-03  (-0.1011234E-02)
 number of electron    1199.9999880 magnetization 
 augmentation part      -32.2053555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5757
  0.5757

  free energy =  -0.179579784791E+04  energy without entropy=  -0.179579784791E+04


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




--------------------------------------- Iteration     94(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0816: real time      0.0821
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2233: real time      0.2251
  RMM-DIIS:  cpu time      1.1784: real time      1.1913
    ORTHCH:  cpu time      0.0567: real time      0.0569
       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      1.6038: real time      1.6196

 eigenvalue-minimisations  :  1716
 total energy-change (2. order) :-0.2295012E-03  (-0.2402845E-03)
 number of electron    1199.9999880 magnetization 
 augmentation part      -32.2046611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6006
  0.6006  0.6006

  free energy =  -0.179579807741E+04  energy without entropy=  -0.179579807741E+04


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




--------------------------------------- Iteration     94(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      0.7180: real time      0.7230
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0743: real time      1.0815

 eigenvalue-minimisations  :   989
 total energy-change (2. order) :-0.1352703E-04  (-0.2825508E-04)
 number of electron    1199.9999880 magnetization 
 augmentation part      -32.2046611 magnetization 

  free energy =  -0.179579809094E+04  energy without entropy=  -0.179579809094E+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      0.5844: real time      0.5878
    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  =     -1795.79809094 eV

  energy  without entropy=    -1795.79809094  energy(sigma->0) =    -1795.79809094
 
 d Force =-0.3270592E-01[-0.690E-01, 0.360E-02]  d Energy =-0.3307977E-01 0.374E-03
 d Force =-0.3214388E+01[-0.341E+01,-0.301E+01]  d Ewald  =-0.3214530E+01 0.141E-03


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


    POTLOK:  cpu time      0.0743: 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     7.248152    0.910455
  FORCE total and by dimension   15.769538    6.022485
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.798091  see above
  kinetic energy EKIN   =         9.628492
  kin. lattice  EKIN_LAT=         0.000000  (temperature  249.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169599 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.022
    WAVPRE:  cpu time      0.1845: real time      0.2207
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135843.29 KBytes
  max/ min on nodes  :       6996.30       4318.55

    ORTHCH:  cpu time      0.2260: real time      0.2273
     LOOP+:  cpu time      8.4499: real time      8.5485


--------------------------------------- Iteration     95(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.8713: real time      2.8907
       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      2.9964: real time      3.0167

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.3345832E-01  (-0.1344303E-02)
 number of electron    1199.9999880 magnetization 
 augmentation part      -32.2010073 magnetization 

  free energy =  -0.179576461908E+04  energy without entropy=  -0.179576461908E+04


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




--------------------------------------- Iteration     95(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.0303: real time      1.0374
    ORTHCH:  cpu time      0.0563: real time      0.0568
       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      1.4396: real time      1.4496

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8929826E-03  (-0.9561567E-03)
 number of electron    1199.9999880 magnetization 
 augmentation part      -32.2009834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5932
  0.5932

  free energy =  -0.179576551207E+04  energy without entropy=  -0.179576551207E+04


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




--------------------------------------- Iteration     95(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2265: real time      0.2280
  RMM-DIIS:  cpu time      1.1261: real time      1.1346
    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      0.0525
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5348: real time      1.5459

 eigenvalue-minimisations  :  1650
 total energy-change (2. order) :-0.1964554E-03  (-0.2009251E-03)
 number of electron    1199.9999880 magnetization 
 augmentation part      -32.2009577 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7779
  0.7779  0.7779

  free energy =  -0.179576570852E+04  energy without entropy=  -0.179576570852E+04


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




--------------------------------------- Iteration     95(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0800: real time      0.0815
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2227: real time      0.2240
  RMM-DIIS:  cpu time      0.7110: real time      0.7171
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.0816: real time      1.0909

 eigenvalue-minimisations  :   986
 total energy-change (2. order) :-0.1031682E-04  (-0.2793764E-04)
 number of electron    1199.9999880 magnetization 
 augmentation part      -32.2009577 magnetization 

  free energy =  -0.179576571884E+04  energy without entropy=  -0.179576571884E+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      0.5823: real time      0.5859
    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  =     -1795.76571884 eV

  energy  without entropy=    -1795.76571884  energy(sigma->0) =    -1795.76571884
 
 d Force =-0.3218113E-01[-0.669E-01, 0.255E-02]  d Energy =-0.3237210E-01 0.191E-03
 d Force =-0.3033809E+01[-0.323E+01,-0.284E+01]  d Ewald  =-0.3033898E+01 0.880E-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     7.040579    0.902571
  FORCE total and by dimension   15.632992    5.941139
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.765719  see above
  kinetic energy EKIN   =         9.596402
  kin. lattice  EKIN_LAT=         0.000000  (temperature  248.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169316 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.017
    WAVPRE:  cpu time      0.1887: real time      0.1988
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135843.17 KBytes
  max/ min on nodes  :       6995.30       4320.16

    ORTHCH:  cpu time      0.2263: real time      0.2280
     LOOP+:  cpu time      8.3918: real time      8.4637


--------------------------------------- Iteration     96(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7996: real time      2.8194
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9229: real time      2.9437

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.2977305E-01  (-0.9551306E-03)
 number of electron    1199.9999881 magnetization 
 augmentation part      -32.1977223 magnetization 

  free energy =  -0.179573593548E+04  energy without entropy=  -0.179573593548E+04


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




--------------------------------------- Iteration     96(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2280: real time      0.2299
  RMM-DIIS:  cpu time      1.0303: real time      1.0380
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4401: real time      1.4507

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8798974E-03  (-0.9669005E-03)
 number of electron    1199.9999881 magnetization 
 augmentation part      -32.1970503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6447
  0.6447

  free energy =  -0.179573681537E+04  energy without entropy=  -0.179573681537E+04


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




--------------------------------------- Iteration     96(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2271: real time      0.2285
  RMM-DIIS:  cpu time      1.1683: real time      1.1790
    ORTHCH:  cpu time      0.0569: real time      0.0572
       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      1.5742: real time      1.5873

 eigenvalue-minimisations  :  1721
 total energy-change (2. order) :-0.2330166E-03  (-0.2431925E-03)
 number of electron    1199.9999881 magnetization 
 augmentation part      -32.1963811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6580
  0.6580  0.6580

  free energy =  -0.179573704839E+04  energy without entropy=  -0.179573704839E+04


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




--------------------------------------- Iteration     96(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2313: real time      0.2329
  RMM-DIIS:  cpu time      0.7837: real time      0.7891
    ORTHCH:  cpu time      0.0580: real time      0.0584
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1440: real time      1.1521

 eigenvalue-minimisations  :  1001
 total energy-change (2. order) :-0.1185686E-04  (-0.2928162E-04)
 number of electron    1199.9999881 magnetization 
 augmentation part      -32.1963811 magnetization 

  free energy =  -0.179573706025E+04  energy without entropy=  -0.179573706025E+04


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




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


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0388: real time      0.0389
    FORNL :  cpu time      0.5851: real time      0.5884
    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  =     -1795.73706025 eV

  energy  without entropy=    -1795.73706025  energy(sigma->0) =    -1795.73706025
 
 d Force =-0.2842260E-01[-0.622E-01, 0.538E-02]  d Energy =-0.2865859E-01 0.236E-03
 d Force =-0.2820076E+01[-0.302E+01,-0.262E+01]  d Ewald  =-0.2820119E+01 0.436E-04


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


    POTLOK:  cpu time      0.0979: real time      0.0983


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.824288    0.896091
  FORCE total and by dimension   15.520749    5.855933
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.737060  see above
  kinetic energy EKIN   =         9.568026
  kin. lattice  EKIN_LAT=         0.000000  (temperature  247.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169035 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.011
    WAVPRE:  cpu time      0.1891: real time      0.2289
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135845.41 KBytes
  max/ min on nodes  :       6996.38       4319.98

    ORTHCH:  cpu time      0.2236: real time      0.2256
     LOOP+:  cpu time      8.4448: real time      8.5473


--------------------------------------- Iteration     97(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8739: real time      2.8949
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0023: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.9991: real time      3.0210

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.2399963E-01  (-0.1613970E-02)
 number of electron    1199.9999885 magnetization 
 augmentation part      -32.1920168 magnetization 

  free energy =  -0.179571304876E+04  energy without entropy=  -0.179571304876E+04


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




--------------------------------------- Iteration     97(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0672
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      1.0229: real time      1.0304
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0497: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4332: real time      1.4501

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9335691E-03  (-0.9924609E-03)
 number of electron    1199.9999885 magnetization 
 augmentation part      -32.1920199 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7083
  0.7083

  free energy =  -0.179571398233E+04  energy without entropy=  -0.179571398233E+04


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




--------------------------------------- Iteration     97(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2284: real time      0.2301
  RMM-DIIS:  cpu time      1.1537: real time      1.1624
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5644: real time      1.5759

 eigenvalue-minimisations  :  1689
 total energy-change (2. order) :-0.2189985E-03  (-0.2216272E-03)
 number of electron    1199.9999885 magnetization 
 augmentation part      -32.1920649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7767
  0.7767  0.7767

  free energy =  -0.179571420133E+04  energy without entropy=  -0.179571420133E+04


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




--------------------------------------- Iteration     97(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      0.7042: real time      0.7098
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.0612: real time      1.0691

 eigenvalue-minimisations  :   989
 total energy-change (2. order) :-0.1558778E-04  (-0.2889931E-04)
 number of electron    1199.9999885 magnetization 
 augmentation part      -32.1920649 magnetization 

  free energy =  -0.179571421692E+04  energy without entropy=  -0.179571421692E+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      0.6185: real time      0.6257
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.71421692 eV

  energy  without entropy=    -1795.71421692  energy(sigma->0) =    -1795.71421692
 
 d Force =-0.2275278E-01[-0.559E-01, 0.104E-01]  d Energy =-0.2284333E-01 0.905E-04
 d Force =-0.2580273E+01[-0.278E+01,-0.238E+01]  d Ewald  =-0.2580288E+01 0.149E-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     6.607873    0.890904
  FORCE total and by dimension   15.430902    5.774075
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.714217  see above
  kinetic energy EKIN   =         9.545278
  kin. lattice  EKIN_LAT=         0.000000  (temperature  246.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.168939 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.006
    WAVPRE:  cpu time      0.1872: real time      0.2019
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135838.58 KBytes
  max/ min on nodes  :       6997.01       4318.98

    ORTHCH:  cpu time      0.2468: real time      0.2483
     LOOP+:  cpu time      8.4803: real time      8.5837


--------------------------------------- Iteration     98(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0619
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.8784: real time      2.8992
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0053: real time      3.0269

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.1741405E-01  (-0.1006365E-02)
 number of electron    1199.9999891 magnetization 
 augmentation part      -32.1881441 magnetization 

  free energy =  -0.179569678728E+04  energy without entropy=  -0.179569678728E+04


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




--------------------------------------- Iteration     98(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2298: real time      0.2314
  RMM-DIIS:  cpu time      1.0258: real time      1.0329
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4366: real time      1.4463

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8475373E-03  (-0.9229260E-03)
 number of electron    1199.9999891 magnetization 
 augmentation part      -32.1877026 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7211
  0.7211

  free energy =  -0.179569763482E+04  energy without entropy=  -0.179569763481E+04


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




--------------------------------------- Iteration     98(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: 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      1.1782: real time      1.1908
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5865: real time      1.6016

 eigenvalue-minimisations  :  1721
 total energy-change (2. order) :-0.2132676E-03  (-0.2235876E-03)
 number of electron    1199.9999891 magnetization 
 augmentation part      -32.1871264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6497
  0.6497  0.6497

  free energy =  -0.179569784809E+04  energy without entropy=  -0.179569784808E+04


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




--------------------------------------- Iteration     98(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      0.7813: real time      0.7866
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1387: real time      1.1465

 eigenvalue-minimisations  :   979
 total energy-change (2. order) :-0.1305400E-04  (-0.2575117E-04)
 number of electron    1199.9999891 magnetization 
 augmentation part      -32.1871264 magnetization 

  free energy =  -0.179569786114E+04  energy without entropy=  -0.179569786113E+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      0.5875: real time      0.5912
    FORCOR:  cpu time      0.1015: real time      0.1020
    FORHAR:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.69786114 eV

  energy  without entropy=    -1795.69786113  energy(sigma->0) =    -1795.69786114
 
 d Force =-0.1628866E-01[-0.493E-01, 0.168E-01]  d Energy =-0.1635578E-01 0.671E-04
 d Force =-0.2320845E+01[-0.252E+01,-0.212E+01]  d Ewald  =-0.2320842E+01-0.313E-05


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


    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     6.397935    0.886812
  FORCE total and by dimension   15.360035    5.697135
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.697861  see above
  kinetic energy EKIN   =         9.528962
  kin. lattice  EKIN_LAT=         0.000000  (temperature  246.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.168899 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
    WAVPRE:  cpu time      0.1850: real time      0.2397
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135844.30 KBytes
  max/ min on nodes  :       6998.16       4318.70

    ORTHCH:  cpu time      0.2262: real time      0.2275
     LOOP+:  cpu time      8.5096: real time      8.6280


--------------------------------------- Iteration     99(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.8331: real time      2.8536
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9589: real time      2.9803

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.1132483E-01  (-0.1421364E-02)
 number of electron    1199.9999899 magnetization 
 augmentation part      -32.1821283 magnetization 

  free energy =  -0.179568652325E+04  energy without entropy=  -0.179568652319E+04


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




--------------------------------------- Iteration     99(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2319: real time      0.2335
  RMM-DIIS:  cpu time      1.0280: real time      1.0351
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4392: real time      1.4490

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9044675E-03  (-0.9423104E-03)
 number of electron    1199.9999899 magnetization 
 augmentation part      -32.1824039 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6401
  0.6401

  free energy =  -0.179568742772E+04  energy without entropy=  -0.179568742766E+04


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




--------------------------------------- Iteration     99(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2480: real time      0.2495
  RMM-DIIS:  cpu time      1.1627: real time      1.1794
    ORTHCH:  cpu time      0.0720: real time      0.0766
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6078: real time      1.6313

 eigenvalue-minimisations  :  1654
 total energy-change (2. order) :-0.1940911E-03  (-0.1988914E-03)
 number of electron    1199.9999899 magnetization 
 augmentation part      -32.1825821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6599
  0.6599  0.6599

  free energy =  -0.179568762181E+04  energy without entropy=  -0.179568762175E+04


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




--------------------------------------- Iteration     99(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0712: real time      0.0855
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2592: real time      0.2614
  RMM-DIIS:  cpu time      0.7133: real time      0.7182
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1133: real time      1.1350

 eigenvalue-minimisations  :   999
 total energy-change (2. order) :-0.1860407E-04  (-0.2931371E-04)
 number of electron    1199.9999899 magnetization 
 augmentation part      -32.1825821 magnetization 

  free energy =  -0.179568764042E+04  energy without entropy=  -0.179568764035E+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      0.5851: real time      0.5883
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0496: 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  =     -1795.68764042 eV

  energy  without entropy=    -1795.68764035  energy(sigma->0) =    -1795.68764038
 
 d Force =-0.1011863E-01[-0.434E-01, 0.231E-01]  d Energy =-0.1022073E-01 0.102E-03
 d Force =-0.2047878E+01[-0.225E+01,-0.185E+01]  d Ewald  =-0.2047861E+01-0.164E-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     6.197644    0.884171
  FORCE total and by dimension   15.314299    5.624399
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.687640  see above
  kinetic energy EKIN   =         9.518801
  kin. lattice  EKIN_LAT=         0.000000  (temperature  246.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.168839 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.001
    WAVPRE:  cpu time      0.1846: real time      0.2222
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135847.58 KBytes
  max/ min on nodes  :       6999.41       4320.07

    ORTHCH:  cpu time      0.2252: real time      0.2265
     LOOP+:  cpu time      8.4562: real time      8.5834


--------------------------------------- Iteration    100(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7666: real time      2.7852
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.8923: real time      2.9118

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5760870E-02  (-0.9513956E-03)
 number of electron    1199.9999908 magnetization 
 augmentation part      -32.1782870 magnetization 

  free energy =  -0.179568186094E+04  energy without entropy=  -0.179568186041E+04


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




--------------------------------------- Iteration    100(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2309: real time      0.2323
  RMM-DIIS:  cpu time      1.0277: real time      1.0355
    ORTHCH:  cpu time      0.0586: real time      0.0589
       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      1.4417: real time      1.4520

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8692671E-03  (-0.9331731E-03)
 number of electron    1199.9999908 magnetization 
 augmentation part      -32.1779081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5913
  0.5913

  free energy =  -0.179568273021E+04  energy without entropy=  -0.179568272965E+04


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




--------------------------------------- Iteration    100(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2269: real time      0.2287
  RMM-DIIS:  cpu time      1.1732: real time      1.1814
    ORTHCH:  cpu time      0.0561: real time      0.0564
       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      1.5802: real time      1.5913

 eigenvalue-minimisations  :  1711
 total energy-change (2. order) :-0.2077894E-03  (-0.2172184E-03)
 number of electron    1199.9999908 magnetization 
 augmentation part      -32.1775059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7021
  0.7021  0.7021

  free energy =  -0.179568293800E+04  energy without entropy=  -0.179568293745E+04


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




--------------------------------------- Iteration    100(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2259: real time      0.2273
  RMM-DIIS:  cpu time      0.7211: real time      0.7261
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0742: real time      1.0815

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.6767208E-05  (-0.2670856E-04)
 number of electron    1199.9999908 magnetization 
 augmentation part      -32.1775059 magnetization 

  free energy =  -0.179568294477E+04  energy without entropy=  -0.179568294424E+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      0.5861: real time      0.5899
    FORCOR:  cpu time      0.1004: real time      0.1007
    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  =     -1795.68294477 eV

  energy  without entropy=    -1795.68294424  energy(sigma->0) =    -1795.68294450
 
 d Force =-0.4697562E-02[-0.382E-01, 0.288E-01]  d Energy =-0.4695650E-02-0.191E-05
 d Force =-0.1765493E+01[-0.197E+01,-0.156E+01]  d Ewald  =-0.1765476E+01-0.166E-04


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


    POTLOK:  cpu time      0.0756: real time      0.0760


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.015213    0.882967
  FORCE total and by dimension   15.293442    5.563126
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.682945  see above
  kinetic energy EKIN   =         9.514058
  kin. lattice  EKIN_LAT=         0.000000  (temperature  246.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.168887 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   248.287
 mean temperature <T/S>/<1/S>  :   248.287

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.000
    WAVPRE:  cpu time      0.1969: real time      0.2088
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135848.79 KBytes
  max/ min on nodes  :       7001.45       4321.63

    ORTHCH:  cpu time      0.2254: real time      0.2267
     LOOP+:  cpu time      8.3404: real time      8.4114


--------------------------------------- Iteration    101(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.3967: real time      3.4216
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.5232: real time      3.5489

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.1102382E-02  (-0.1117013E-02)
 number of electron    1199.9999917 magnetization 
 augmentation part      -32.1722139 magnetization 

  free energy =  -0.179568183562E+04  energy without entropy=  -0.179568183205E+04


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




--------------------------------------- Iteration    101(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      1.0703: real time      1.0774
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4783: real time      1.4878

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8887170E-03  (-0.9570822E-03)
 number of electron    1199.9999917 magnetization 
 augmentation part      -32.1727336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5946
  0.5946

  free energy =  -0.179568272433E+04  energy without entropy=  -0.179568272075E+04


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




--------------------------------------- Iteration    101(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0902: real time      0.0908
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2239: real time      0.2252
  RMM-DIIS:  cpu time      1.1903: real time      1.1992
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6243: real time      1.6356

 eigenvalue-minimisations  :  1739
 total energy-change (2. order) :-0.2263339E-03  (-0.2326043E-03)
 number of electron    1199.9999917 magnetization 
 augmentation part      -32.1730586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7407
  0.7407  0.7407

  free energy =  -0.179568295067E+04  energy without entropy=  -0.179568294713E+04


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




--------------------------------------- Iteration    101(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      0.7211: real time      0.7261
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.0777: real time      1.0849

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.6162481E-05  (-0.2694544E-04)
 number of electron    1199.9999917 magnetization 
 augmentation part      -32.1730586 magnetization 

  free energy =  -0.179568295683E+04  energy without entropy=  -0.179568295333E+04


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




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


    CHARGE:  cpu time      0.0492: real time      0.0495
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5848: real time      0.5881
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1795.68295683 eV

  energy  without entropy=    -1795.68295333  energy(sigma->0) =    -1795.68295508
 
 d Force =-0.1059659E-04[-0.336E-01, 0.336E-01]  d Energy = 0.1206465E-04-0.227E-04
 d Force =-0.1477138E+01[-0.168E+01,-0.127E+01]  d Ewald  =-0.1477115E+01-0.233E-04


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


    POTLOK:  cpu time      0.0761: real time      0.0964


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.853590    0.883192
  FORCE total and by dimension   15.297341    5.510536
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.682957  see above
  kinetic energy EKIN   =         9.514006
  kin. lattice  EKIN_LAT=         0.000000  (temperature  246.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.168951 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.002
    WAVPRE:  cpu time      0.1850: real time      0.2241
    FEWALD:  cpu time      0.0073: real time      0.0092

 real space projection operators:
  total allocation   :     135855.77 KBytes
  max/ min on nodes  :       7002.73       4321.79

    ORTHCH:  cpu time      0.2216: real time      0.2229
     LOOP+:  cpu time      9.0389: real time      9.1723


--------------------------------------- Iteration    102(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8111: real time      2.8298
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9352: real time      2.9549

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.2765487E-02  (-0.1369788E-02)
 number of electron    1199.9999925 magnetization 
 augmentation part      -32.1687215 magnetization 

  free energy =  -0.179568571616E+04  energy without entropy=  -0.179568569753E+04


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




--------------------------------------- Iteration    102(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.0268: real time      1.0338
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4403: real time      1.4501

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9367603E-03  (-0.1001657E-02)
 number of electron    1199.9999925 magnetization 
 augmentation part      -32.1687705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6521
  0.6521

  free energy =  -0.179568665292E+04  energy without entropy=  -0.179568663352E+04


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




--------------------------------------- Iteration    102(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2311: real time      0.2325
  RMM-DIIS:  cpu time      1.1767: real time      1.1867
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5882: real time      1.6006

 eigenvalue-minimisations  :  1727
 total energy-change (2. order) :-0.2195864E-03  (-0.2310160E-03)
 number of electron    1199.9999925 magnetization 
 augmentation part      -32.1683342 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6625
  0.6625  0.6625

  free energy =  -0.179568687250E+04  energy without entropy=  -0.179568685325E+04


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




--------------------------------------- Iteration    102(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0808: real time      0.0821
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2267: real time      0.2281
  RMM-DIIS:  cpu time      0.7151: real time      0.7211
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.0906: real time      1.0996

 eigenvalue-minimisations  :  1004
 total energy-change (2. order) :-0.1437163E-04  (-0.2831078E-04)
 number of electron    1199.9999925 magnetization 
 augmentation part      -32.1683342 magnetization 

  free energy =  -0.179568688687E+04  energy without entropy=  -0.179568686808E+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      0.5841: real time      0.5876
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1795.68688687 eV

  energy  without entropy=    -1795.68686808  energy(sigma->0) =    -1795.68687748
 
 d Force = 0.3877988E-02[-0.301E-01, 0.378E-01]  d Energy = 0.3930043E-02-0.521E-04
 d Force =-0.1184493E+01[-0.139E+01,-0.976E+00]  d Ewald  =-0.1184459E+01-0.340E-04


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


    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     5.714472    0.884442
  FORCE total and by dimension   15.318978    5.463319
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.686887  see above
  kinetic energy EKIN   =         9.517850
  kin. lattice  EKIN_LAT=         0.000000  (temperature  246.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169037 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.004
    WAVPRE:  cpu time      0.1938: real time      0.1999
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135849.55 KBytes
  max/ min on nodes  :       7003.70       4322.15

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.3978: real time      8.4647


--------------------------------------- Iteration    103(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0669
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.9165: real time      2.9488
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0517: real time      0.0523
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0485: real time      3.0820

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.6040622E-02  (-0.1142864E-02)
 number of electron    1199.9999930 magnetization 
 augmentation part      -32.1635945 magnetization 

  free energy =  -0.179569291312E+04  energy without entropy=  -0.179569283326E+04


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




--------------------------------------- Iteration    103(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      1.0277: real time      1.0350
    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      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4366: real time      1.4463

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8876694E-03  (-0.9292151E-03)
 number of electron    1199.9999930 magnetization 
 augmentation part      -32.1640758 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6634
  0.6634

  free energy =  -0.179569380079E+04  energy without entropy=  -0.179569372176E+04


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




--------------------------------------- Iteration    103(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2260: real time      0.2274
  RMM-DIIS:  cpu time      1.1748: real time      1.1827
    ORTHCH:  cpu time      0.1103: real time      0.1106
       DOS:  cpu time      0.0103: real time      0.0105
    CHARGE:  cpu time      0.0539: real time      0.0542
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6469: real time      1.6576

 eigenvalue-minimisations  :  1714
 total energy-change (2. order) :-0.2100895E-03  (-0.2167874E-03)
 number of electron    1199.9999930 magnetization 
 augmentation part      -32.1644593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5529
  0.5529  0.5529

  free energy =  -0.179569401088E+04  energy without entropy=  -0.179569393273E+04


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




--------------------------------------- Iteration    103(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2274: real time      0.2287
  RMM-DIIS:  cpu time      0.7067: real time      0.7117
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0632: real time      1.0703

 eigenvalue-minimisations  :   988
 total energy-change (2. order) :-0.1691720E-04  (-0.2532316E-04)
 number of electron    1199.9999930 magnetization 
 augmentation part      -32.1644593 magnetization 

  free energy =  -0.179569402780E+04  energy without entropy=  -0.179569394968E+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      0.6046: real time      0.6079
    FORCOR:  cpu time      0.1007: 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  =     -1795.69402780 eV

  energy  without entropy=    -1795.69394968  energy(sigma->0) =    -1795.69398874
 
 d Force = 0.7104847E-02[-0.269E-01, 0.411E-01]  d Energy = 0.7140926E-02-0.361E-04
 d Force =-0.8886138E+00[-0.110E+01,-0.678E+00]  d Ewald  =-0.8885607E+00-0.531E-04


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


    POTLOK:  cpu time      0.0738: 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     5.598386    0.886393
  FORCE total and by dimension   15.352773    5.422538
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0063

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.694028  see above
  kinetic energy EKIN   =         9.524929
  kin. lattice  EKIN_LAT=         0.000000  (temperature  246.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169098 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.007
    WAVPRE:  cpu time      0.1859: real time      0.2134
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135853.25 KBytes
  max/ min on nodes  :       7006.61       4319.95

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      8.5511: real time      8.6598


--------------------------------------- Iteration    104(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8365: real time      2.8557
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9618: real time      2.9819

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.8486683E-02  (-0.1522847E-02)
 number of electron    1199.9999930 magnetization 
 augmentation part      -32.1608741 magnetization 

  free energy =  -0.179570249757E+04  energy without entropy=  -0.179570223914E+04


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




--------------------------------------- Iteration    104(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0643
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      1.0303: real time      1.0370
    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      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4389: real time      1.4528

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1011399E-02  (-0.1092024E-02)
 number of electron    1199.9999930 magnetization 
 augmentation part      -32.1607413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6363
  0.6363

  free energy =  -0.179570350896E+04  energy without entropy=  -0.179570325210E+04


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




--------------------------------------- Iteration    104(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0105: real time      0.0105
    EDDIAG:  cpu time      0.2269: real time      0.2285
  RMM-DIIS:  cpu time      1.1858: real time      1.1938
    ORTHCH:  cpu time      0.0556: real time      0.0559
       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      1.5928: real time      1.6035

 eigenvalue-minimisations  :  1718
 total energy-change (2. order) :-0.2154563E-03  (-0.2264161E-03)
 number of electron    1199.9999930 magnetization 
 augmentation part      -32.1602698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6415
  0.6415  0.6415

  free energy =  -0.179570372442E+04  energy without entropy=  -0.179570346920E+04


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




--------------------------------------- Iteration    104(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2266: real time      0.2279
  RMM-DIIS:  cpu time      0.7770: real time      0.7826
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1313: real time      1.1391

 eigenvalue-minimisations  :  1007
 total energy-change (2. order) :-0.1386978E-04  (-0.3032548E-04)
 number of electron    1199.9999930 magnetization 
 augmentation part      -32.1602698 magnetization 

  free energy =  -0.179570373829E+04  energy without entropy=  -0.179570348600E+04


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




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


    CHARGE:  cpu time      0.0589: real time      0.0607
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5846: real time      0.5880
    FORCOR:  cpu time      0.1131: real time      0.1134
    FORHAR:  cpu time      0.0747: real time      0.0749
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.70373829 eV

  energy  without entropy=    -1795.70348600  energy(sigma->0) =    -1795.70361215
 
 d Force = 0.9623168E-02[-0.248E-01, 0.441E-01]  d Energy = 0.9710491E-02-0.873E-04
 d Force =-0.5889745E+00[-0.801E+00,-0.377E+00]  d Ewald  =-0.5888948E+00-0.796E-04


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


    POTLOK:  cpu time      0.0780: real time      0.0783


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.506758    0.889076
  FORCE total and by dimension   15.399251    5.388223
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.703738  see above
  kinetic energy EKIN   =         9.534538
  kin. lattice  EKIN_LAT=         0.000000  (temperature  246.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169200 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.009
    WAVPRE:  cpu time      0.1910: real time      0.1991
    FEWALD:  cpu time      0.0256: real time      0.0257

 real space projection operators:
  total allocation   :     135855.57 KBytes
  max/ min on nodes  :       7005.70       4320.12

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.5553: real time      8.6281


--------------------------------------- Iteration    105(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0593
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.6988: real time      2.7179
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8229: real time      2.8429

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1023226E-01  (-0.1277631E-02)
 number of electron    1199.9999929 magnetization 
 augmentation part      -32.1560893 magnetization 

  free energy =  -0.179571395669E+04  energy without entropy=  -0.179571331925E+04


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




--------------------------------------- Iteration    105(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2298: real time      0.2311
  RMM-DIIS:  cpu time      1.0249: real time      1.0320
    ORTHCH:  cpu time      0.0557: real time      0.0560
       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      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4328: real time      1.4424

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1132975E-02  (-0.1249892E-02)
 number of electron    1199.9999929 magnetization 
 augmentation part      -32.1568321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6602
  0.6602

  free energy =  -0.179571508966E+04  energy without entropy=  -0.179571447855E+04


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




--------------------------------------- Iteration    105(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2266: real time      0.2279
  RMM-DIIS:  cpu time      1.2274: real time      1.2360
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6350: real time      1.6460

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3180025E-03  (-0.3240783E-03)
 number of electron    1199.9999929 magnetization 
 augmentation part      -32.1573431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7271
  0.7271  0.7271

  free energy =  -0.179571540766E+04  energy without entropy=  -0.179571479605E+04


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




--------------------------------------- Iteration    105(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2982: real time      0.3004
  RMM-DIIS:  cpu time      0.7565: real time      0.7619
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1829: real time      1.1913

 eigenvalue-minimisations  :  1060
 total energy-change (2. order) :-0.8703500E-05  (-0.3559641E-04)
 number of electron    1199.9999929 magnetization 
 augmentation part      -32.1573431 magnetization 

  free energy =  -0.179571541637E+04  energy without entropy=  -0.179571479939E+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      0.5842: real time      0.5877
    FORCOR:  cpu time      0.1012: 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  =     -1795.71541637 eV

  energy  without entropy=    -1795.71479939  energy(sigma->0) =    -1795.71510788
 
 d Force = 0.1154686E-01[-0.229E-01, 0.460E-01]  d Energy = 0.1167808E-01-0.131E-03
 d Force =-0.2850047E+00[-0.498E+00,-0.719E-01]  d Ewald  =-0.2848939E+00-0.111E-03


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


    POTLOK:  cpu time      0.0756: real time      0.0760


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.436281    0.891708
  FORCE total and by dimension   15.444838    5.356261
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.715416  see above
  kinetic energy EKIN   =         9.546080
  kin. lattice  EKIN_LAT=         0.000000  (temperature  246.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169336 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.013
    WAVPRE:  cpu time      0.1858: real time      0.2568
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135856.16 KBytes
  max/ min on nodes  :       7007.10       4319.86

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      8.4102: real time      8.5461


--------------------------------------- Iteration    106(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0619
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.7465: real time      2.7659
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8730: real time      2.8934

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1185773E-01  (-0.1646456E-02)
 number of electron    1199.9999934 magnetization 
 augmentation part      -32.1544610 magnetization 

  free energy =  -0.179572726539E+04  energy without entropy=  -0.179572607578E+04


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




--------------------------------------- Iteration    106(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2286: real time      0.2302
  RMM-DIIS:  cpu time      1.0325: real time      1.0392
    ORTHCH:  cpu time      0.0563: real time      0.0566
       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      1.4409: real time      1.4501

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1181910E-02  (-0.1277269E-02)
 number of electron    1199.9999934 magnetization 
 augmentation part      -32.1545460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6577
  0.6577

  free energy =  -0.179572844730E+04  energy without entropy=  -0.179572724988E+04


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




--------------------------------------- Iteration    106(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2266: real time      0.2281
  RMM-DIIS:  cpu time      1.2616: real time      1.2716
    ORTHCH:  cpu time      0.0590: real time      0.0593
       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      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6712: real time      1.6837

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2609820E-03  (-0.2746278E-03)
 number of electron    1199.9999934 magnetization 
 augmentation part      -32.1540655 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6725
  0.6725  0.6725

  free energy =  -0.179572870829E+04  energy without entropy=  -0.179572750481E+04


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




--------------------------------------- Iteration    106(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2271: real time      0.2285
  RMM-DIIS:  cpu time      0.7550: real time      0.7605
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1103: real time      1.1181

 eigenvalue-minimisations  :  1055
 total energy-change (2. order) :-0.1531089E-04  (-0.3485529E-04)
 number of electron    1199.9999934 magnetization 
 augmentation part      -32.1540655 magnetization 

  free energy =  -0.179572872360E+04  energy without entropy=  -0.179572752920E+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      0.5869: real time      0.5903
    FORCOR:  cpu time      0.1000: real time      0.1004
    FORHAR:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.72872360 eV

  energy  without entropy=    -1795.72752920  energy(sigma->0) =    -1795.72812640
 
 d Force = 0.1313733E-01[-0.216E-01, 0.479E-01]  d Energy = 0.1330723E-01-0.170E-03
 d Force = 0.2516112E-01[-0.188E+00, 0.239E+00]  d Ewald  = 0.2530772E-01-0.147E-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     5.378353    0.894489
  FORCE total and by dimension   15.493005    5.320846
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.728724  see above
  kinetic energy EKIN   =         9.559234
  kin. lattice  EKIN_LAT=         0.000000  (temperature  247.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169490 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.015
    WAVPRE:  cpu time      0.1830: real time      0.2190
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135850.02 KBytes
  max/ min on nodes  :       7007.87       4320.25

    ORTHCH:  cpu time      0.2247: real time      0.2259
     LOOP+:  cpu time      8.4324: real time      8.5270


--------------------------------------- Iteration    107(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.8616: real time      2.8808
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9871: real time      3.0073

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1320292E-01  (-0.1710308E-02)
 number of electron    1199.9999943 magnetization 
 augmentation part      -32.1511644 magnetization 

  free energy =  -0.179574191120E+04  energy without entropy=  -0.179574003847E+04


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




--------------------------------------- Iteration    107(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      1.0263: real time      1.0340
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4365: real time      1.4467

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1290927E-02  (-0.1359969E-02)
 number of electron    1199.9999943 magnetization 
 augmentation part      -32.1516326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6587
  0.6587

  free energy =  -0.179574320213E+04  energy without entropy=  -0.179574130549E+04


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




--------------------------------------- Iteration    107(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2251: real time      0.2265
  RMM-DIIS:  cpu time      1.1841: real time      1.1923
    ORTHCH:  cpu time      0.0556: real time      0.0558
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5910: real time      1.6016

 eigenvalue-minimisations  :  1735
 total energy-change (2. order) :-0.2653941E-03  (-0.2703165E-03)
 number of electron    1199.9999943 magnetization 
 augmentation part      -32.1520056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6502
  0.6502  0.6502

  free energy =  -0.179574346752E+04  energy without entropy=  -0.179574157476E+04


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




--------------------------------------- Iteration    107(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2268: real time      0.2281
  RMM-DIIS:  cpu time      0.7567: real time      0.7624
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1115: real time      1.1194

 eigenvalue-minimisations  :  1061
 total energy-change (2. order) :-0.2152088E-04  (-0.3787941E-04)
 number of electron    1199.9999943 magnetization 
 augmentation part      -32.1520056 magnetization 

  free energy =  -0.179574348904E+04  energy without entropy=  -0.179574158831E+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      0.5842: real time      0.5877
    FORCOR:  cpu time      0.0998: real time      0.1002
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.74348904 eV

  energy  without entropy=    -1795.74158831  energy(sigma->0) =    -1795.74253868
 
 d Force = 0.1454485E-01[-0.203E-01, 0.493E-01]  d Energy = 0.1476545E-01-0.221E-03
 d Force = 0.3432981E+00[ 0.130E+00, 0.556E+00]  d Ewald  = 0.3434867E+00-0.189E-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     5.323781    0.897308
  FORCE total and by dimension   15.541829    5.275249
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.743489  see above
  kinetic energy EKIN   =         9.573825
  kin. lattice  EKIN_LAT=         0.000000  (temperature  247.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169664 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.018
    WAVPRE:  cpu time      0.1849: real time      0.2283
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135851.41 KBytes
  max/ min on nodes  :       7008.41       4320.22

    ORTHCH:  cpu time      0.2234: real time      0.2246
     LOOP+:  cpu time      8.4591: real time      8.5613


--------------------------------------- Iteration    108(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8567: real time      2.8777
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9823: real time      3.0042

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1464897E-01  (-0.1319230E-02)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.1496787 magnetization 

  free energy =  -0.179575811649E+04  energy without entropy=  -0.179575560928E+04


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




--------------------------------------- Iteration    108(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0586
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2282: real time      0.2300
  RMM-DIIS:  cpu time      1.0566: real time      1.0636
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4640: real time      1.4738

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1343080E-02  (-0.1447735E-02)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.1502325 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6415
  0.6415

  free energy =  -0.179575945957E+04  energy without entropy=  -0.179575679855E+04


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




--------------------------------------- Iteration    108(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2329: real time      0.2345
  RMM-DIIS:  cpu time      1.2158: real time      1.2252
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6294: real time      1.6415

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.3120091E-03  (-0.3290976E-03)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.1496858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6540
  0.6540  0.6540

  free energy =  -0.179575977158E+04  energy without entropy=  -0.179575715233E+04


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




--------------------------------------- Iteration    108(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0836: real time      0.0842
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2230: real time      0.2243
  RMM-DIIS:  cpu time      0.7652: real time      0.7704
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1406: real time      1.1480

 eigenvalue-minimisations  :  1053
 total energy-change (2. order) :-0.1408505E-04  (-0.3787944E-04)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.1496858 magnetization 

  free energy =  -0.179575978566E+04  energy without entropy=  -0.179575715746E+04


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




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


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5869: real time      0.5902
    FORCOR:  cpu time      0.1006: real time      0.1009
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.75978566 eV

  energy  without entropy=    -1795.75715746  energy(sigma->0) =    -1795.75847156
 
 d Force = 0.1607285E-01[-0.189E-01, 0.511E-01]  d Energy = 0.1629662E-01-0.224E-03
 d Force = 0.6719100E+00[ 0.460E+00, 0.884E+00]  d Ewald  = 0.6721327E+00-0.223E-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     5.270984    0.900676
  FORCE total and by dimension   15.600160    5.220447
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.759786  see above
  kinetic energy EKIN   =         9.589985
  kin. lattice  EKIN_LAT=         0.000000  (temperature  248.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169801 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.020
    WAVPRE:  cpu time      0.1879: real time      0.2016
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135859.50 KBytes
  max/ min on nodes  :       7009.38       4319.87

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.5575: real time      8.6311


--------------------------------------- Iteration    109(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8700: real time      2.8891
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9955: real time      3.0154

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1678055E-01  (-0.2131516E-02)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.1468605 magnetization 

  free energy =  -0.179577655213E+04  energy without entropy=  -0.179577339222E+04


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




--------------------------------------- Iteration    109(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0110
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      1.0260: real time      1.0327
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4346: real time      1.4440

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1476632E-02  (-0.1594628E-02)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.1476322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6506
  0.6506

  free energy =  -0.179577802876E+04  energy without entropy=  -0.179577481182E+04


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




--------------------------------------- Iteration    109(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.1978: real time      1.2059
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6076: real time      1.6183

 eigenvalue-minimisations  :  1746
 total energy-change (2. order) :-0.3020774E-03  (-0.3073178E-03)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.1480666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7031
  0.7031  0.7031

  free energy =  -0.179577833084E+04  energy without entropy=  -0.179577513385E+04


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




--------------------------------------- Iteration    109(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0886: real time      0.0905
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2218: real time      0.2232
  RMM-DIIS:  cpu time      0.7763: real time      0.7822
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1557: real time      1.1652

 eigenvalue-minimisations  :  1094
 total energy-change (2. order) :-0.1715005E-04  (-0.4344031E-04)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.1480666 magnetization 

  free energy =  -0.179577834799E+04  energy without entropy=  -0.179577512916E+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      0.5851: real time      0.5884
    FORCOR:  cpu time      0.1007: real time      0.1010
    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  =     -1795.77834799 eV

  energy  without entropy=    -1795.77512916  energy(sigma->0) =    -1795.77673857
 
 d Force = 0.1835348E-01[-0.164E-01, 0.531E-01]  d Energy = 0.1856232E-01-0.209E-03
 d Force = 0.1012462E+01[ 0.802E+00, 0.122E+01]  d Ewald  = 0.1012712E+01-0.249E-03


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


    POTLOK:  cpu time      0.0760: real time      0.0763


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.206037    0.904171
  FORCE total and by dimension   15.660702    5.146239
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.778348  see above
  kinetic energy EKIN   =         9.608468
  kin. lattice  EKIN_LAT=         0.000000  (temperature  248.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169880 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 2.016 BETA=-1.022
    WAVPRE:  cpu time      0.1888: real time      0.1990
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135865.01 KBytes
  max/ min on nodes  :       7010.87       4319.52

    ORTHCH:  cpu time      0.2316: real time      0.2329
     LOOP+:  cpu time      8.5417: real time      8.6110


--------------------------------------- Iteration    110(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.9165: real time      2.9390
       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      3.0400: real time      3.0633

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.2060999E-01  (-0.1463589E-02)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.1455653 magnetization 

  free energy =  -0.179579894083E+04  energy without entropy=  -0.179579545570E+04


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




--------------------------------------- Iteration    110(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2286: real time      0.2302
  RMM-DIIS:  cpu time      1.0251: real time      1.0319
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4342: real time      1.4438

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1383649E-02  (-0.1514595E-02)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.1465966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6510
  0.6510

  free energy =  -0.179580032448E+04  energy without entropy=  -0.179579663392E+04


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




--------------------------------------- Iteration    110(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.2261: real time      0.2275
  RMM-DIIS:  cpu time      1.2175: real time      1.2271
    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      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6242: real time      1.6363

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.2946471E-03  (-0.3176495E-03)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.1460983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6598
  0.6598  0.6598

  free energy =  -0.179580061913E+04  energy without entropy=  -0.179579701253E+04


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




--------------------------------------- Iteration    110(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      0.7828: real time      0.7877
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1413: real time      1.1485

 eigenvalue-minimisations  :  1070
 total energy-change (2. order) :-0.1173301E-04  (-0.3782739E-04)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.1460983 magnetization 

  free energy =  -0.179580063086E+04  energy without entropy=  -0.179579698380E+04


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




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


    CHARGE:  cpu time      0.0509: real time      0.0511
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6193: real time      0.6235
    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  =     -1795.80063086 eV

  energy  without entropy=    -1795.79698380  energy(sigma->0) =    -1795.79880733
 
 d Force = 0.2204741E-01[-0.126E-01, 0.567E-01]  d Energy = 0.2228287E-01-0.235E-03
 d Force = 0.1366366E+01[ 0.116E+01, 0.157E+01]  d Ewald  = 0.1366647E+01-0.281E-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     5.118817    0.907473
  FORCE total and by dimension   15.717892    5.045638
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.800631  see above
  kinetic energy EKIN   =         9.630675
  kin. lattice  EKIN_LAT=         0.000000  (temperature  249.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169956 eV

  maximum distance moved by ions :      0.27E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   247.353
 mean temperature <T/S>/<1/S>  :   247.353

 Prediction of Wavefunctions ALPHA= 2.016 BETA=-1.022
    WAVPRE:  cpu time      0.1950: real time      0.2350
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135870.42 KBytes
  max/ min on nodes  :       7012.30       4319.59

    ORTHCH:  cpu time      0.2241: real time      0.2253
     LOOP+:  cpu time      8.6232: real time      8.7249


--------------------------------------- Iteration    111(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.8608: real time      2.8808
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9846: real time      3.0055

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2541247E-01  (-0.1729609E-02)
 number of electron    1199.9999948 magnetization 
 augmentation part      -32.1436841 magnetization 

  free energy =  -0.179582603159E+04  energy without entropy=  -0.179582224661E+04


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




--------------------------------------- Iteration    111(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0649
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      1.0285: real time      1.0361
    ORTHCH:  cpu time      0.0556: real time      0.0559
       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      1.4377: real time      1.4514

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1598811E-02  (-0.1730622E-02)
 number of electron    1199.9999948 magnetization 
 augmentation part      -32.1438072 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6666
  0.6666

  free energy =  -0.179582763040E+04  energy without entropy=  -0.179582395579E+04


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




--------------------------------------- Iteration    111(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2261: real time      0.2275
  RMM-DIIS:  cpu time      1.2074: real time      1.2161
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6156: real time      1.6269

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.3495127E-03  (-0.3601590E-03)
 number of electron    1199.9999948 magnetization 
 augmentation part      -32.1445044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6949
  0.6949  0.6949

  free energy =  -0.179582797992E+04  energy without entropy=  -0.179582421612E+04


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




--------------------------------------- Iteration    111(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2255: real time      0.2269
  RMM-DIIS:  cpu time      0.8417: real time      0.8513
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1948: real time      1.2067

 eigenvalue-minimisations  :  1118
 total energy-change (2. order) :-0.2159155E-04  (-0.4924426E-04)
 number of electron    1199.9999948 magnetization 
 augmentation part      -32.1445044 magnetization 

  free energy =  -0.179582800151E+04  energy without entropy=  -0.179582428982E+04


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




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


    CHARGE:  cpu time      0.0483: real time      0.0486
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6269: real time      0.6303
    FORCOR:  cpu time      0.1122: real time      0.1126
    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  =     -1795.82800151 eV

  energy  without entropy=    -1795.82428982  energy(sigma->0) =    -1795.82614566
 
 d Force = 0.2722579E-01[-0.731E-02, 0.618E-01]  d Energy = 0.2737065E-01-0.145E-03
 d Force = 0.1732325E+01[ 0.153E+01, 0.194E+01]  d Ewald  = 0.1732633E+01-0.308E-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     5.265235    0.910374
  FORCE total and by dimension   15.768144    4.911385
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.828002  see above
  kinetic energy EKIN   =         9.658081
  kin. lattice  EKIN_LAT=         0.000000  (temperature  249.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169921 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 2.016 BETA=-1.022
    WAVPRE:  cpu time      0.1899: real time      0.1985
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135874.75 KBytes
  max/ min on nodes  :       7014.34       4317.95

    ORTHCH:  cpu time      0.2256: real time      0.2269
     LOOP+:  cpu time      8.6553: real time      8.7321


--------------------------------------- Iteration    112(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7437: real time      2.7630
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8670: real time      2.8872

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.3225300E-01  (-0.2213472E-02)
 number of electron    1199.9999948 magnetization 
 augmentation part      -32.1419579 magnetization 

  free energy =  -0.179586023291E+04  energy without entropy=  -0.179585663190E+04


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




--------------------------------------- Iteration    112(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.0303: real time      1.0376
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4409: real time      1.4508

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1749352E-02  (-0.1895978E-02)
 number of electron    1199.9999948 magnetization 
 augmentation part      -32.1426445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7070
  0.7070

  free energy =  -0.179586198226E+04  energy without entropy=  -0.179585838873E+04


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




--------------------------------------- Iteration    112(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      1.1993: real time      1.2112
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6081: real time      1.6226

 eigenvalue-minimisations  :  1738
 total energy-change (2. order) :-0.3108443E-03  (-0.3345113E-03)
 number of electron    1199.9999948 magnetization 
 augmentation part      -32.1423060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7270
  0.7270  0.7270

  free energy =  -0.179586229311E+04  energy without entropy=  -0.179585865485E+04


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




--------------------------------------- Iteration    112(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2260: real time      0.2274
  RMM-DIIS:  cpu time      0.7967: real time      0.8021
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1502: real time      1.1578

 eigenvalue-minimisations  :  1116
 total energy-change (2. order) :-0.2310233E-04  (-0.4819745E-04)
 number of electron    1199.9999948 magnetization 
 augmentation part      -32.1423060 magnetization 

  free energy =  -0.179586231621E+04  energy without entropy=  -0.179585870982E+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      0.5868: real time      0.5903
    FORCOR:  cpu time      0.1019: real time      0.1024
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.86231621 eV

  energy  without entropy=    -1795.85870982  energy(sigma->0) =    -1795.86051301
 
 d Force = 0.3412215E-01[-0.216E-03, 0.685E-01]  d Energy = 0.3431470E-01-0.193E-03
 d Force = 0.2108189E+01[ 0.190E+01, 0.231E+01]  d Ewald  = 0.2108513E+01-0.324E-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     5.464726    0.911887
  FORCE total and by dimension   15.794340    4.752856
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.862316  see above
  kinetic energy EKIN   =         9.692364
  kin. lattice  EKIN_LAT=         0.000000  (temperature  250.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169952 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.019
    WAVPRE:  cpu time      0.1929: real time      0.2004
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135877.11 KBytes
  max/ min on nodes  :       7015.64       4318.38

    ORTHCH:  cpu time      0.2245: real time      0.2260
     LOOP+:  cpu time      8.4178: real time      8.5088


--------------------------------------- Iteration    113(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.9076: real time      2.9300
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0345: real time      3.0577

 eigenvalue-minimisations  :  2916
 total energy-change (2. order) :-0.4043000E-01  (-0.1932991E-02)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.1395313 magnetization 

  free energy =  -0.179590272310E+04  energy without entropy=  -0.179589944678E+04


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




--------------------------------------- Iteration    113(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.0325: real time      1.0402
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0497: real time      0.0501
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4427: real time      1.4532

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1867721E-02  (-0.1950417E-02)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.1395794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6580
  0.6580

  free energy =  -0.179590459083E+04  energy without entropy=  -0.179590152473E+04


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




--------------------------------------- Iteration    113(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2877: real time      0.2893
  RMM-DIIS:  cpu time      1.2215: real time      1.2384
    ORTHCH:  cpu time      0.0559: real time      0.0563
       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      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6888: real time      1.7084

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.3672508E-03  (-0.3802006E-03)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.1402427 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5781
  0.5781  0.5781

  free energy =  -0.179590495808E+04  energy without entropy=  -0.179590173615E+04


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




--------------------------------------- Iteration    113(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0611
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      0.7895: real time      0.7954
    ORTHCH:  cpu time      0.0555: real time      0.0559
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.1466: real time      1.1549

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.2767642E-04  (-0.4553172E-04)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.1402427 magnetization 

  free energy =  -0.179590498575E+04  energy without entropy=  -0.179590179217E+04


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




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


    CHARGE:  cpu time      0.0495: real time      0.0498
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5851: real time      0.5887
    FORCOR:  cpu time      0.0984: real time      0.1026
    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  =     -1795.90498575 eV

  energy  without entropy=    -1795.90179217  energy(sigma->0) =    -1795.90338896
 
 d Force = 0.4240814E-01[ 0.797E-02, 0.768E-01]  d Energy = 0.4266954E-01-0.261E-03
 d Force = 0.2488827E+01[ 0.228E+01, 0.269E+01]  d Ewald  = 0.2489165E+01-0.338E-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     5.586429    0.911080
  FORCE total and by dimension   15.780364    4.558524
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.904986  see above
  kinetic energy EKIN   =         9.734891
  kin. lattice  EKIN_LAT=         0.000000  (temperature  251.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170095 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.016
    WAVPRE:  cpu time      0.1848: real time      0.2198
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135887.20 KBytes
  max/ min on nodes  :       7018.71       4318.59

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.6458: real time      8.7567


--------------------------------------- Iteration    114(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8126: real time      2.8314
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9368: real time      2.9565

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.4898180E-01  (-0.2514747E-02)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.1373798 magnetization 

  free energy =  -0.179595393987E+04  energy without entropy=  -0.179595130123E+04


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




--------------------------------------- Iteration    114(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2305: real time      0.2327
  RMM-DIIS:  cpu time      1.0256: real time      1.0325
    ORTHCH:  cpu time      0.0562: real time      0.0564
       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      1.4379: real time      1.4479

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1939816E-02  (-0.2087610E-02)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.1377660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6024
  0.6024

  free energy =  -0.179595587969E+04  energy without entropy=  -0.179595328908E+04


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




--------------------------------------- Iteration    114(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2278: real time      0.2291
  RMM-DIIS:  cpu time      1.1921: real time      1.1999
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6001: real time      1.6106

 eigenvalue-minimisations  :  1757
 total energy-change (2. order) :-0.3579024E-03  (-0.3761676E-03)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.1376615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7412
  0.7412  0.7412

  free energy =  -0.179595623759E+04  energy without entropy=  -0.179595361000E+04


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




--------------------------------------- Iteration    114(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      0.8368: real time      0.8424
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1931: real time      1.2009

 eigenvalue-minimisations  :  1145
 total energy-change (2. order) :-0.1170154E-04  (-0.5177767E-04)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.1376615 magnetization 

  free energy =  -0.179595624929E+04  energy without entropy=  -0.179595363233E+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      0.5881: real time      0.5915
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.95624929 eV

  energy  without entropy=    -1795.95363233  energy(sigma->0) =    -1795.95494081
 
 d Force = 0.5100138E-01[ 0.160E-01, 0.860E-01]  d Energy = 0.5126354E-01-0.262E-03
 d Force = 0.2867294E+01[ 0.266E+01, 0.307E+01]  d Ewald  = 0.2867642E+01-0.348E-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     5.610471    0.907212
  FORCE total and by dimension   15.713372    4.399088
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.956249  see above
  kinetic energy EKIN   =         9.785934
  kin. lattice  EKIN_LAT=         0.000000  (temperature  253.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170315 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.012
    WAVPRE:  cpu time      0.1918: real time      0.1976
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135892.13 KBytes
  max/ min on nodes  :       7019.60       4318.25

    ORTHCH:  cpu time      0.2247: real time      0.2259
     LOOP+:  cpu time      8.5149: real time      8.5788


--------------------------------------- Iteration    115(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7187: real time      2.7421
       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      2.8416: real time      2.8658

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.5617042E-01  (-0.2378670E-02)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.1340923 magnetization 

  free energy =  -0.179601240802E+04  energy without entropy=  -0.179601047755E+04


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




--------------------------------------- Iteration    115(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2457: real time      0.2473
  RMM-DIIS:  cpu time      1.0490: real time      1.0556
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4739: real time      1.4830

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2035476E-02  (-0.2216171E-02)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.1346362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5972
  0.5972

  free energy =  -0.179601444349E+04  energy without entropy=  -0.179601265127E+04


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




--------------------------------------- Iteration    115(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0586
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2270: real time      0.2292
  RMM-DIIS:  cpu time      1.1965: real time      1.2061
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0530: real time      0.0532
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6047: real time      1.6177

 eigenvalue-minimisations  :  1755
 total energy-change (2. order) :-0.3725919E-03  (-0.3839302E-03)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.1351275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8169
  0.8169  0.8169

  free energy =  -0.179601481608E+04  energy without entropy=  -0.179601296743E+04


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




--------------------------------------- Iteration    115(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0829: real time      0.0835
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2344: real time      0.2361
  RMM-DIIS:  cpu time      0.8663: real time      0.8721
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2527: real time      1.2611

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.1371653E-04  (-0.6041632E-04)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.1351275 magnetization 

  free energy =  -0.179601482980E+04  energy without entropy=  -0.179601296843E+04


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




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


    CHARGE:  cpu time      0.0489: real time      0.0492
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5853: real time      0.5885
    FORCOR:  cpu time      0.1003: real time      0.1006
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.01482980 eV

  energy  without entropy=    -1796.01296843  energy(sigma->0) =    -1796.01389912
 
 d Force = 0.5830787E-01[ 0.222E-01, 0.944E-01]  d Energy = 0.5858051E-01-0.273E-03
 d Force = 0.3235087E+01[ 0.302E+01, 0.345E+01]  d Ewald  = 0.3235435E+01-0.348E-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     5.532807    0.900714
  FORCE total and by dimension   15.600831    4.329187
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.014830  see above
  kinetic energy EKIN   =         9.844207
  kin. lattice  EKIN_LAT=         0.000000  (temperature  254.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170623 eV

  maximum distance moved by ions :      0.34E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.008
    WAVPRE:  cpu time      0.1925: real time      0.2001
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135885.73 KBytes
  max/ min on nodes  :       7020.50       4318.41

    ORTHCH:  cpu time      0.2249: real time      0.2262
     LOOP+:  cpu time      8.5167: real time      8.5886


--------------------------------------- Iteration    116(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7816: real time      2.8008
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9059: real time      2.9259

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.5999030E-01  (-0.2035249E-02)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.1312844 magnetization 

  free energy =  -0.179607480639E+04  energy without entropy=  -0.179607365289E+04


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




--------------------------------------- Iteration    116(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2288: real time      0.2305
  RMM-DIIS:  cpu time      1.0303: real time      1.0370
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4421: real time      1.4516

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2321621E-02  (-0.2431805E-02)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.1323969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6676
  0.6676

  free energy =  -0.179607712801E+04  energy without entropy=  -0.179607604400E+04


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




--------------------------------------- Iteration    116(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.2182: real time      1.2265
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0509: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6287: real time      1.6401

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.4517635E-03  (-0.4752542E-03)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.1325253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7510
  0.7510  0.7510

  free energy =  -0.179607757977E+04  energy without entropy=  -0.179607647435E+04


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




--------------------------------------- Iteration    116(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0799: real time      0.0810
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2228: real time      0.2243
  RMM-DIIS:  cpu time      0.8274: real time      0.8329
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1988: real time      1.2071

 eigenvalue-minimisations  :  1156
 total energy-change (2. order) :-0.3017570E-04  (-0.5758973E-04)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.1325253 magnetization 

  free energy =  -0.179607760995E+04  energy without entropy=  -0.179607648723E+04


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




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


    CHARGE:  cpu time      0.0510: real time      0.0514
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5873: real time      0.5908
    FORCOR:  cpu time      0.1145: real time      0.1148
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.07760995 eV

  energy  without entropy=    -1796.07648723  energy(sigma->0) =    -1796.07704859
 
 d Force = 0.6256383E-01[ 0.248E-01, 0.100E+00]  d Energy = 0.6278015E-01-0.216E-03
 d Force = 0.3583394E+01[ 0.337E+01, 0.380E+01]  d Ewald  = 0.3583721E+01-0.327E-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     5.343450    0.891988
  FORCE total and by dimension   15.449680    4.172886
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.077610  see above
  kinetic energy EKIN   =         9.906665
  kin. lattice  EKIN_LAT=         0.000000  (temperature  256.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170945 eV

  maximum distance moved by ions :      0.35E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.006
    WAVPRE:  cpu time      0.1895: real time      0.1989
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135884.02 KBytes
  max/ min on nodes  :       7021.84       4315.47

    ORTHCH:  cpu time      0.2265: real time      0.2279
     LOOP+:  cpu time      8.5366: real time      8.6055


--------------------------------------- Iteration    117(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.0138: real time      3.0394
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1376: real time      3.1640

 eigenvalue-minimisations  :  2916
 total energy-change (2. order) :-0.5986636E-01  (-0.3262425E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1292330 magnetization 

  free energy =  -0.179613744614E+04  energy without entropy=  -0.179613689334E+04


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




--------------------------------------- Iteration    117(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.0255: real time      1.0327
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4350: real time      1.4449

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2462049E-02  (-0.2515201E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1297554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6714
  0.6714

  free energy =  -0.179613990819E+04  energy without entropy=  -0.179613940993E+04


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




--------------------------------------- Iteration    117(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2318: real time      0.2335
  RMM-DIIS:  cpu time      1.2839: real time      1.2928
    ORTHCH:  cpu time      0.0571: real time      0.0573
       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      1.6971: real time      1.7089

 eigenvalue-minimisations  :  1719
 total energy-change (2. order) :-0.3718085E-03  (-0.3838834E-03)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1300068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7286
  0.7286  0.7286

  free energy =  -0.179614028000E+04  energy without entropy=  -0.179613977298E+04


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




--------------------------------------- Iteration    117(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2281: real time      0.2294
  RMM-DIIS:  cpu time      0.8735: real time      0.8805
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2299: real time      1.2390

 eigenvalue-minimisations  :  1187
 total energy-change (2. order) :-0.4161395E-04  (-0.6048593E-04)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1300068 magnetization 

  free energy =  -0.179614032161E+04  energy without entropy=  -0.179613980057E+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      0.5855: real time      0.5887
    FORCOR:  cpu time      0.1017: real time      0.1020
    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  =     -1796.14032161 eV

  energy  without entropy=    -1796.13980057  energy(sigma->0) =    -1796.14006109
 
 d Force = 0.6246292E-01[ 0.229E-01, 0.102E+00]  d Energy = 0.6271166E-01-0.249E-03
 d Force = 0.3904230E+01[ 0.368E+01, 0.413E+01]  d Ewald  = 0.3904510E+01-0.280E-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     5.035625    0.882565
  FORCE total and by dimension   15.286466    3.926559
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.140322  see above
  kinetic energy EKIN   =         9.968993
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171329 eV

  maximum distance moved by ions :      0.35E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.006
    WAVPRE:  cpu time      0.1833: real time      0.2250
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135889.89 KBytes
  max/ min on nodes  :       7024.25       4314.77

    ORTHCH:  cpu time      0.2233: real time      0.2245
     LOOP+:  cpu time      8.8366: real time      8.9439


--------------------------------------- Iteration    118(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8971: real time      2.9170
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0209: real time      3.0416

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.5502096E-01  (-0.2595388E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1261491 magnetization 

  free energy =  -0.179619530096E+04  energy without entropy=  -0.179619512106E+04


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




--------------------------------------- Iteration    118(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0656
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.0247: real time      1.0327
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4351: real time      1.4504

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2382217E-02  (-0.2468160E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1276286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6652
  0.6652

  free energy =  -0.179619768318E+04  energy without entropy=  -0.179619750936E+04


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




--------------------------------------- Iteration    118(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0590
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2273: real time      0.2288
  RMM-DIIS:  cpu time      1.1984: real time      1.2075
    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      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6049: real time      1.6168

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.3332961E-03  (-0.3589358E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1278632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7589
  0.7589  0.7589

  free energy =  -0.179619801647E+04  energy without entropy=  -0.179619783967E+04


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




--------------------------------------- Iteration    118(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0702: real time      0.0708
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2269: real time      0.2283
  RMM-DIIS:  cpu time      0.8866: real time      0.8931
    ORTHCH:  cpu time      0.0646: real time      0.0650
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2604: real time      1.2694

 eigenvalue-minimisations  :  1161
 total energy-change (2. order) :-0.3210786E-04  (-0.5563706E-04)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1278632 magnetization 

  free energy =  -0.179619804858E+04  energy without entropy=  -0.179619786769E+04


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




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


    CHARGE:  cpu time      0.0484: real time      0.0486
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5834: real time      0.5872
    FORCOR:  cpu time      0.1021: real time      0.1025
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.19804858 eV

  energy  without entropy=    -1796.19786769  energy(sigma->0) =    -1796.19795814
 
 d Force = 0.5748571E-01[ 0.159E-01, 0.990E-01]  d Energy = 0.5772697E-01-0.241E-03
 d Force = 0.4192226E+01[ 0.396E+01, 0.442E+01]  d Ewald  = 0.4192440E+01-0.214E-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     4.638049    0.875259
  FORCE total and by dimension   15.159928    3.613059
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.198049  see above
  kinetic energy EKIN   =        10.026373
  kin. lattice  EKIN_LAT=         0.000000  (temperature  259.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171675 eV

  maximum distance moved by ions :      0.36E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.009
    WAVPRE:  cpu time      0.1826: real time      0.2199
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135887.24 KBytes
  max/ min on nodes  :       7026.59       4312.83

    ORTHCH:  cpu time      0.2249: real time      0.2261
     LOOP+:  cpu time      8.6845: real time      8.7909


--------------------------------------- Iteration    119(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7933: real time      2.8120
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0507: real time      0.0511
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.9190: real time      2.9388

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.4537098E-01  (-0.2239919E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1243719 magnetization 

  free energy =  -0.179624338745E+04  energy without entropy=  -0.179624334349E+04


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




--------------------------------------- Iteration    119(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      1.0301: real time      1.0367
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4393: real time      1.4483

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2581998E-02  (-0.2662174E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1255529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5903
  0.5903

  free energy =  -0.179624596945E+04  energy without entropy=  -0.179624592612E+04


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




--------------------------------------- Iteration    119(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0607
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      1.2953: real time      1.3035
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7038: real time      1.7148

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.4083539E-03  (-0.4259718E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1259433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7122
  0.7122  0.7122

  free energy =  -0.179624637780E+04  energy without entropy=  -0.179624633335E+04


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




--------------------------------------- Iteration    119(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2249: real time      0.2262
  RMM-DIIS:  cpu time      0.8347: real time      0.8402
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.1879: real time      1.1955

 eigenvalue-minimisations  :  1162
 total energy-change (2. order) :-0.3441806E-04  (-0.6233064E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1259433 magnetization 

  free energy =  -0.179624641222E+04  energy without entropy=  -0.179624636659E+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      0.5869: real time      0.5901
    FORCOR:  cpu time      0.1026: real time      0.1031
    FORHAR:  cpu time      0.0506: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.24641222 eV

  energy  without entropy=    -1796.24636659  energy(sigma->0) =    -1796.24638941
 
 d Force = 0.4814862E-01[ 0.506E-02, 0.912E-01]  d Energy = 0.4836364E-01-0.215E-03
 d Force = 0.4444608E+01[ 0.421E+01, 0.468E+01]  d Ewald  = 0.4444735E+01-0.127E-03


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


    POTLOK:  cpu time      0.0783: real time      0.0786


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.152580    0.871891
  FORCE total and by dimension   15.101595    3.555090
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.246412  see above
  kinetic energy EKIN   =        10.074506
  kin. lattice  EKIN_LAT=         0.000000  (temperature  260.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171906 eV

  maximum distance moved by ions :      0.36E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.015
    WAVPRE:  cpu time      0.1943: real time      0.2008
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135890.17 KBytes
  max/ min on nodes  :       7027.90       4312.07

    ORTHCH:  cpu time      0.2295: real time      0.2307
     LOOP+:  cpu time      8.6099: real time      8.6745


--------------------------------------- Iteration    120(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0621
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7310: real time      2.7503
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.8577: real time      2.8779

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.3298133E-01  (-0.3451258E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1223896 magnetization 

  free energy =  -0.179627935913E+04  energy without entropy=  -0.179627935085E+04


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




--------------------------------------- Iteration    120(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0770
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.1079: real time      1.1159
    ORTHCH:  cpu time      0.0832: real time      0.0840
       DOS:  cpu time      0.0075: real time      0.0075
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5673: real time      1.5782

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3014222E-02  (-0.3091459E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1239392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5789
  0.5789

  free energy =  -0.179628237335E+04  energy without entropy=  -0.179628236481E+04


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




--------------------------------------- Iteration    120(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2874: real time      0.2893
  RMM-DIIS:  cpu time      1.1620: real time      1.1726
    ORTHCH:  cpu time      0.0586: real time      0.0647
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6335: real time      1.6528

 eigenvalue-minimisations  :  1721
 total energy-change (2. order) :-0.4467492E-03  (-0.4632700E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1243124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7466
  0.7466  0.7466

  free energy =  -0.179628282010E+04  energy without entropy=  -0.179628281124E+04


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




--------------------------------------- Iteration    120(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2269: real time      0.2283
  RMM-DIIS:  cpu time      0.8724: real time      0.8785
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2273: real time      1.2356

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.4808581E-04  (-0.7328740E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1243124 magnetization 

  free energy =  -0.179628286818E+04  energy without entropy=  -0.179628285901E+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      0.5887: real time      0.5921
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.28286818 eV

  energy  without entropy=    -1796.28285901  energy(sigma->0) =    -1796.28286360
 
 d Force = 0.3628391E-01[-0.766E-02, 0.802E-01]  d Energy = 0.3645597E-01-0.172E-03
 d Force = 0.4661906E+01[ 0.442E+01, 0.491E+01]  d Ewald  = 0.4661930E+01-0.239E-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     4.293233    0.874794
  FORCE total and by dimension   15.151885    3.576864
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.282868  see above
  kinetic energy EKIN   =        10.110910
  kin. lattice  EKIN_LAT=         0.000000  (temperature  261.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171958 eV

  maximum distance moved by ions :      0.35E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   255.642
 mean temperature <T/S>/<1/S>  :   255.642

 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.022
    WAVPRE:  cpu time      0.1960: real time      0.2076
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135887.69 KBytes
  max/ min on nodes  :       7028.05       4308.96

    ORTHCH:  cpu time      0.2249: real time      0.2262
     LOOP+:  cpu time      8.6379: real time      8.7186


--------------------------------------- Iteration    121(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7714: real time      2.7911
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8966: real time      2.9171

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2117536E-01  (-0.3556017E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1212913 magnetization 

  free energy =  -0.179630399545E+04  energy without entropy=  -0.179630399403E+04


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




--------------------------------------- Iteration    121(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2298: real time      0.2311
  RMM-DIIS:  cpu time      1.0253: real time      1.0322
    ORTHCH:  cpu time      0.0561: real time      0.0564
       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      1.4354: real time      1.4447

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3256871E-02  (-0.3318367E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1225001 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5349
  0.5349

  free energy =  -0.179630725232E+04  energy without entropy=  -0.179630725088E+04


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




--------------------------------------- Iteration    121(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0609
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2273: real time      0.2286
  RMM-DIIS:  cpu time      1.1887: real time      1.1969
    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      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5976: real time      1.6080

 eigenvalue-minimisations  :  1737
 total energy-change (2. order) :-0.4809252E-03  (-0.4993170E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1228271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7031
  0.7031  0.7031

  free energy =  -0.179630773325E+04  energy without entropy=  -0.179630773176E+04


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




--------------------------------------- Iteration    121(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      0.8668: real time      0.8728
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2243: real time      1.2327

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.4235991E-04  (-0.7473351E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1228271 magnetization 

  free energy =  -0.179630777561E+04  energy without entropy=  -0.179630777407E+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      0.5888: real time      0.5919
    FORCOR:  cpu time      0.1005: real time      0.1008
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0012: real time      0.0020
    OFIELD:  cpu time      0.0000: real time      0.0138


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.30777561 eV

  energy  without entropy=    -1796.30777407  energy(sigma->0) =    -1796.30777484
 
 d Force = 0.2483142E-01[-0.188E-01, 0.685E-01]  d Energy = 0.2490743E-01-0.760E-04
 d Force = 0.4846491E+01[ 0.460E+01, 0.509E+01]  d Ewald  = 0.4846414E+01 0.767E-04


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


    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     4.796671    0.884603
  FORCE total and by dimension   15.321775    4.020142
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.307776  see above
  kinetic energy EKIN   =        10.136015
  kin. lattice  EKIN_LAT=         0.000000  (temperature  262.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171761 eV

  maximum distance moved by ions :      0.35E-02

 Prediction of Wavefunctions ALPHA= 2.021 BETA=-1.029
    WAVPRE:  cpu time      0.1843: real time      0.2249
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135891.03 KBytes
  max/ min on nodes  :       7029.06       4308.52

    ORTHCH:  cpu time      0.2274: real time      0.2286
     LOOP+:  cpu time      8.4949: real time      8.6087


--------------------------------------- Iteration    122(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time      2.8713: real time      2.8932
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9979: real time      3.0207

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1328688E-01  (-0.2801534E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1200630 magnetization 

  free energy =  -0.179632102013E+04  energy without entropy=  -0.179632101990E+04


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




--------------------------------------- Iteration    122(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.0244: real time      1.0318
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4362: real time      1.4461

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2973955E-02  (-0.3011162E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1211704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5777
  0.5777

  free energy =  -0.179632399409E+04  energy without entropy=  -0.179632399386E+04


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




--------------------------------------- Iteration    122(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2275: real time      0.2292
  RMM-DIIS:  cpu time      1.1569: real time      1.1649
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5654: real time      1.5761

 eigenvalue-minimisations  :  1707
 total energy-change (2. order) :-0.4502809E-03  (-0.4672630E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1214480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7936
  0.7936  0.7936

  free energy =  -0.179632444437E+04  energy without entropy=  -0.179632444413E+04


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




--------------------------------------- Iteration    122(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0834: real time      0.0839
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      0.8603: real time      0.8663
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.2394: real time      1.2476

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.5421156E-04  (-0.7558567E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1214480 magnetization 

  free energy =  -0.179632449858E+04  energy without entropy=  -0.179632449834E+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      0.5879: real time      0.5911
    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      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.32449858 eV

  energy  without entropy=    -1796.32449834  energy(sigma->0) =    -1796.32449846
 
 d Force = 0.1686807E-01[-0.258E-01, 0.595E-01]  d Energy = 0.1672297E-01 0.145E-03
 d Force = 0.5001013E+01[ 0.475E+01, 0.525E+01]  d Ewald  = 0.5000857E+01 0.156E-03


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


    POTLOK:  cpu time      0.0760: real time      0.0763


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.241196    0.899894
  FORCE total and by dimension   15.586629    4.522821
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.324499  see above
  kinetic energy EKIN   =        10.153273
  kin. lattice  EKIN_LAT=         0.000000  (temperature  262.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171226 eV

  maximum distance moved by ions :      0.34E-02

 Prediction of Wavefunctions ALPHA= 2.024 BETA=-1.031
    WAVPRE:  cpu time      0.1924: real time      0.1994
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135891.13 KBytes
  max/ min on nodes  :       7030.76       4307.87

    ORTHCH:  cpu time      0.2258: real time      0.2270
     LOOP+:  cpu time      8.5875: real time      8.6560


--------------------------------------- Iteration    123(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7676: real time      2.7864
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8914: real time      2.9110

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1131826E-01  (-0.2034847E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1186519 magnetization 

  free energy =  -0.179633576262E+04  energy without entropy=  -0.179633576259E+04


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




--------------------------------------- Iteration    123(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2306: real time      0.2322
  RMM-DIIS:  cpu time      1.0276: 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      0.0496: real time      0.0498
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4381: real time      1.4476

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2803928E-02  (-0.2887324E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1199983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7029
  0.7029

  free energy =  -0.179633856655E+04  energy without entropy=  -0.179633856652E+04


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




--------------------------------------- Iteration    123(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      1.1812: real time      1.1900
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5907: real time      1.6020

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.4546553E-03  (-0.4761032E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1203948 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8703
  0.8703  0.8703

  free energy =  -0.179633902121E+04  energy without entropy=  -0.179633902117E+04


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




--------------------------------------- Iteration    123(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0806: real time      0.0822
    SETDIJ:  cpu time      0.0105: real time      0.0106
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      0.8506: real time      0.8565
    ORTHCH:  cpu time      0.0547: real time      0.0552
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.2258: real time      1.2352

 eigenvalue-minimisations  :  1183
 total energy-change (2. order) :-0.4947970E-04  (-0.7415162E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1203948 magnetization 

  free energy =  -0.179633907069E+04  energy without entropy=  -0.179633907065E+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      0.6128: real time      0.6162
    FORCOR:  cpu time      0.1126: real time      0.1130
    FORHAR:  cpu time      0.0500: real time      0.0506
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.33907069 eV

  energy  without entropy=    -1796.33907065  energy(sigma->0) =    -1796.33907067
 
 d Force = 0.1491331E-01[-0.258E-01, 0.557E-01]  d Energy = 0.1457211E-01 0.341E-03
 d Force = 0.5126481E+01[ 0.487E+01, 0.538E+01]  d Ewald  = 0.5126280E+01 0.201E-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     5.576387    0.918283
  FORCE total and by dimension   15.905127    4.896378
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.339071  see above
  kinetic energy EKIN   =        10.168620
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170451 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 2.021 BETA=-1.028
    WAVPRE:  cpu time      0.1903: real time      0.1989
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135883.18 KBytes
  max/ min on nodes  :       7030.41       4305.23

    ORTHCH:  cpu time      0.2510: real time      0.2524
     LOOP+:  cpu time      8.5543: real time      8.6245


--------------------------------------- Iteration    124(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.6790: real time      2.6972
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8035: real time      2.8225

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1665115E-01  (-0.2378199E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1175643 magnetization 

  free energy =  -0.179635567235E+04  energy without entropy=  -0.179635567235E+04


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




--------------------------------------- Iteration    124(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      1.0301: real time      1.0369
    ORTHCH:  cpu time      0.0562: real time      0.0565
       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      1.4384: real time      1.4477

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2846827E-02  (-0.2898530E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1189339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7423
  0.7423

  free energy =  -0.179635851918E+04  energy without entropy=  -0.179635851918E+04


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




--------------------------------------- Iteration    124(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2597: real time      0.2612
  RMM-DIIS:  cpu time      1.1603: real time      1.1743
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5997: real time      1.6163

 eigenvalue-minimisations  :  1691
 total energy-change (2. order) :-0.4176535E-03  (-0.4345019E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1192450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8323
  0.8323  0.8323

  free energy =  -0.179635893683E+04  energy without entropy=  -0.179635893683E+04


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




--------------------------------------- Iteration    124(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0694
    SETDIJ:  cpu time      0.0141: real time      0.0141
    EDDIAG:  cpu time      0.2693: real time      0.2709
  RMM-DIIS:  cpu time      0.8640: real time      0.8707
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2735: real time      1.2826

 eigenvalue-minimisations  :  1191
 total energy-change (2. order) :-0.6179405E-04  (-0.7590731E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1192450 magnetization 

  free energy =  -0.179635899863E+04  energy without entropy=  -0.179635899862E+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      0.5868: real time      0.5903
    FORCOR:  cpu time      0.1001: real time      0.1004
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.35899863 eV

  energy  without entropy=    -1796.35899862  energy(sigma->0) =    -1796.35899863
 
 d Force = 0.2030672E-01[-0.185E-01, 0.591E-01]  d Energy = 0.1992794E-01 0.379E-03
 d Force = 0.5220207E+01[ 0.496E+01, 0.548E+01]  d Ewald  = 0.5220015E+01 0.193E-03


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


    POTLOK:  cpu time      0.0932: 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     5.757339    0.936199
  FORCE total and by dimension   16.215447    5.103667
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0009: real time      0.0009

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.358999  see above
  kinetic energy EKIN   =        10.189302
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169696 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.020
    WAVPRE:  cpu time      0.1982: real time      0.2369
    FEWALD:  cpu time      0.0097: real time      0.0097

 real space projection operators:
  total allocation   :     135885.11 KBytes
  max/ min on nodes  :       7031.51       4304.23

    ORTHCH:  cpu time      0.2457: real time      0.2470
     LOOP+:  cpu time      8.5084: real time      8.6102


--------------------------------------- Iteration    125(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0131: real time      0.0131
     EDDAV:  cpu time      2.6854: real time      2.7046
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8119: real time      2.8319

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.2852470E-01  (-0.1895688E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1164096 magnetization 

  free energy =  -0.179638746154E+04  energy without entropy=  -0.179638746154E+04


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




--------------------------------------- Iteration    125(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0649
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      1.0261: real time      1.0332
    ORTHCH:  cpu time      0.0566: real time      0.0568
       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      1.4356: real time      1.4496

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2923136E-02  (-0.2947571E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1177805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6119
  0.6119

  free energy =  -0.179639038467E+04  energy without entropy=  -0.179639038467E+04


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




--------------------------------------- Iteration    125(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      1.2273: real time      1.2359
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6355: real time      1.6466

 eigenvalue-minimisations  :  1745
 total energy-change (2. order) :-0.4929891E-03  (-0.5105077E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1182727 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6212
  0.6212  0.6212

  free energy =  -0.179639087766E+04  energy without entropy=  -0.179639087766E+04


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




--------------------------------------- Iteration    125(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2263: real time      0.2276
  RMM-DIIS:  cpu time      0.8947: real time      0.9005
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2480: real time      1.2559

 eigenvalue-minimisations  :  1174
 total energy-change (2. order) :-0.5832884E-04  (-0.7235257E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1182727 magnetization 

  free energy =  -0.179639093599E+04  energy without entropy=  -0.179639093599E+04


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




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


    CHARGE:  cpu time      0.0491: real time      0.0493
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5845: real time      0.5886
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.39093599 eV

  energy  without entropy=    -1796.39093599  energy(sigma->0) =    -1796.39093599
 
 d Force = 0.3223711E-01[-0.498E-02, 0.695E-01]  d Energy = 0.3193736E-01 0.300E-03
 d Force = 0.5275395E+01[ 0.500E+01, 0.555E+01]  d Ewald  = 0.5275270E+01 0.125E-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     5.751510    0.949761
  FORCE total and by dimension   16.450347    5.117316
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.390936  see above
  kinetic energy EKIN   =        10.221746
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169190 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.006
    WAVPRE:  cpu time      0.1835: real time      0.2298
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135890.47 KBytes
  max/ min on nodes  :       7032.42       4301.82

    ORTHCH:  cpu time      0.2240: real time      0.2252
     LOOP+:  cpu time      8.4872: real time      8.5980


--------------------------------------- Iteration    126(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7140: real time      2.7323
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0504: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8378: real time      2.8571

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4450643E-01  (-0.2538175E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1151014 magnetization 

  free energy =  -0.179643538409E+04  energy without entropy=  -0.179643538409E+04


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




--------------------------------------- Iteration    126(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.0266: real time      1.0335
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4355: real time      1.4449

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2915277E-02  (-0.2933179E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1165103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3497
  0.3497

  free energy =  -0.179643829937E+04  energy without entropy=  -0.179643829937E+04


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




--------------------------------------- Iteration    126(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0107: real time      0.0111
    EDDIAG:  cpu time      0.2358: real time      0.2372
  RMM-DIIS:  cpu time      1.1866: real time      1.1946
    ORTHCH:  cpu time      0.0551: real time      0.0553
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6029: real time      1.6138

 eigenvalue-minimisations  :  1708
 total energy-change (2. order) :-0.4281772E-03  (-0.4353238E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1171784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4792
  0.4792  0.4792

  free energy =  -0.179643872754E+04  energy without entropy=  -0.179643872754E+04


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




--------------------------------------- Iteration    126(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2272: real time      0.2287
  RMM-DIIS:  cpu time      0.8251: real time      0.8310
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.1813: real time      1.1895

 eigenvalue-minimisations  :  1165
 total energy-change (2. order) :-0.5758837E-04  (-0.7103271E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1171784 magnetization 

  free energy =  -0.179643878513E+04  energy without entropy=  -0.179643878513E+04


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




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


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5843: real time      0.5876
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.43878513 eV

  energy  without entropy=    -1796.43878513  energy(sigma->0) =    -1796.43878513
 
 d Force = 0.4808343E-01[ 0.116E-01, 0.846E-01]  d Energy = 0.4784914E-01 0.234E-03
 d Force = 0.5280792E+01[ 0.500E+01, 0.556E+01]  d Ewald  = 0.5280775E+01 0.170E-04


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


    POTLOK:  cpu time      0.0754: real time      0.0760


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.540071    0.956798
  FORCE total and by dimension   16.572228    5.047609
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.438785  see above
  kinetic energy EKIN   =        10.269786
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.168999 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.989
    WAVPRE:  cpu time      0.1892: real time      0.2078
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135891.83 KBytes
  max/ min on nodes  :       7031.52       4300.90

    ORTHCH:  cpu time      0.2253: real time      0.2266
     LOOP+:  cpu time      8.4010: real time      8.4778


--------------------------------------- Iteration    127(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0617
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8590: real time      2.8793
       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      2.9838: real time      3.0049

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.6015037E-01  (-0.2121437E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1135398 magnetization 

  free energy =  -0.179649887792E+04  energy without entropy=  -0.179649887792E+04


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




--------------------------------------- Iteration    127(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      1.0243: real time      1.5828
    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      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4337: real time      1.9948

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2751315E-02  (-0.2774497E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1151223 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1236
  0.1236

  free energy =  -0.179650162923E+04  energy without entropy=  -0.179650162923E+04


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




--------------------------------------- Iteration    127(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2277: real time      0.2306
  RMM-DIIS:  cpu time      1.1918: real time      1.2000
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6008: real time      1.6130

 eigenvalue-minimisations  :  1753
 total energy-change (2. order) :-0.4421276E-03  (-0.4508738E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1160766 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3668
  0.3668  0.3668

  free energy =  -0.179650207136E+04  energy without entropy=  -0.179650207136E+04


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




--------------------------------------- Iteration    127(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2264: real time      0.2277
  RMM-DIIS:  cpu time      0.8080: real time      0.8137
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1620: real time      1.1700

 eigenvalue-minimisations  :  1140
 total energy-change (2. order) :-0.4462169E-04  (-0.6846630E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1160766 magnetization 

  free energy =  -0.179650211598E+04  energy without entropy=  -0.179650211598E+04


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




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


    CHARGE:  cpu time      0.0498: real time      0.0501
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5766: real time      0.5848
    FORCOR:  cpu time      0.1011: 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  =     -1796.50211598 eV

  energy  without entropy=    -1796.50211598  energy(sigma->0) =    -1796.50211598
 
 d Force = 0.6342513E-01[ 0.261E-01, 0.101E+00]  d Energy = 0.6333085E-01 0.943E-04
 d Force = 0.5223400E+01[ 0.492E+01, 0.552E+01]  d Ewald  = 0.5223518E+01-0.118E-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     5.150295    0.956063
  FORCE total and by dimension   16.559501    4.894544
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.502116  see above
  kinetic energy EKIN   =        10.332888
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169228 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.965 BETA=-0.970
    WAVPRE:  cpu time      0.1946: real time      0.2315
    FEWALD:  cpu time      0.0155: real time      0.0155

 real space projection operators:
  total allocation   :     135888.50 KBytes
  max/ min on nodes  :       7032.41       4299.55

    ORTHCH:  cpu time      0.2512: real time      0.2525
     LOOP+:  cpu time      8.5558: real time      9.2099


--------------------------------------- Iteration    128(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0801: real time      0.0808
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.9064: real time      2.9266
       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      3.0518: real time      3.0731

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.6991078E-01  (-0.3159091E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1121837 magnetization 

  free energy =  -0.179657198214E+04  energy without entropy=  -0.179657198214E+04


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




--------------------------------------- Iteration    128(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.0289: real time      1.0359
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4386: real time      1.4481

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2757948E-02  (-0.2766048E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1140122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2170
  0.2170

  free energy =  -0.179657474008E+04  energy without entropy=  -0.179657474008E+04


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




--------------------------------------- Iteration    128(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0105: real time      0.0110
    EDDIAG:  cpu time      0.2260: real time      0.2484
  RMM-DIIS:  cpu time      1.1725: real time      1.1804
    ORTHCH:  cpu time      0.0565: real time      0.0568
       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      1.5782: real time      1.6101

 eigenvalue-minimisations  :  1735
 total energy-change (2. order) :-0.4076426E-03  (-0.4114861E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1151988 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2891
  0.2891  0.2891

  free energy =  -0.179657514773E+04  energy without entropy=  -0.179657514773E+04


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




--------------------------------------- Iteration    128(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0585
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2266: real time      0.2280
  RMM-DIIS:  cpu time      0.8311: real time      0.8371
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1843: real time      1.1924

 eigenvalue-minimisations  :  1169
 total energy-change (2. order) :-0.6325657E-04  (-0.6445944E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1151988 magnetization 

  free energy =  -0.179657521098E+04  energy without entropy=  -0.179657521098E+04


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




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


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5838: real time      0.5872
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.57521098 eV

  energy  without entropy=    -1796.57521098  energy(sigma->0) =    -1796.57521098
 
 d Force = 0.7295204E-01[ 0.332E-01, 0.113E+00]  d Energy = 0.7309500E-01-0.143E-03
 d Force = 0.5090918E+01[ 0.477E+01, 0.541E+01]  d Ewald  = 0.5091167E+01-0.249E-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     4.879043    0.948117
  FORCE total and by dimension   16.421864    4.614101
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.575211  see above
  kinetic energy EKIN   =        10.405274
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169937 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.946 BETA=-0.951
    WAVPRE:  cpu time      0.1918: real time      0.1984
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135893.95 KBytes
  max/ min on nodes  :       7034.15       4297.16

    ORTHCH:  cpu time      0.2238: real time      0.2250
     LOOP+:  cpu time      8.5978: real time      8.6874


--------------------------------------- Iteration    129(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      3.0198: real time      3.0403
       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      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.1453: real time      3.1667

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) :-0.6910226E-01  (-0.2900659E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1138139 magnetization 

  free energy =  -0.179664424999E+04  energy without entropy=  -0.179664424999E+04


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




--------------------------------------- Iteration    129(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.0245: real time      1.0313
    ORTHCH:  cpu time      0.0586: real time      0.0588
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0012: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4356: real time      1.4452

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2637453E-02  (-0.3032880E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1133932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6681
  0.6681

  free energy =  -0.179664688744E+04  energy without entropy=  -0.179664688744E+04


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




--------------------------------------- Iteration    129(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      1.2177: real time      1.2268
    ORTHCH:  cpu time      0.0564: real time      0.0648
       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      1.6240: real time      1.6441

 eigenvalue-minimisations  :  1767
 total energy-change (2. order) :-0.4920723E-03  (-0.5216852E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1133140 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9613
  0.9613  0.9613

  free energy =  -0.179664737951E+04  energy without entropy=  -0.179664737951E+04


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




--------------------------------------- Iteration    129(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0831: real time      0.0836
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2235: real time      0.2249
  RMM-DIIS:  cpu time      0.8561: real time      0.8621
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2310: real time      1.2392

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.5359946E-04  (-0.7277351E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1133140 magnetization 

  free energy =  -0.179664743311E+04  energy without entropy=  -0.179664743311E+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      0.5836: real time      0.5868
    FORCOR:  cpu time      0.1132: real time      0.1138
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.64743311 eV

  energy  without entropy=    -1796.64743311  energy(sigma->0) =    -1796.64743311
 
 d Force = 0.7200610E-01[ 0.287E-01, 0.115E+00]  d Energy = 0.7222213E-01-0.216E-03
 d Force = 0.4875283E+01[ 0.454E+01, 0.521E+01]  d Ewald  = 0.4875647E+01-0.363E-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     4.511904    0.934763
  FORCE total and by dimension   16.190576    4.240150
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.647433  see above
  kinetic energy EKIN   =        10.476545
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170888 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.928 BETA=-0.933
    WAVPRE:  cpu time      0.2359: real time      0.2422
    FEWALD:  cpu time      0.0143: real time      0.0143

 real space projection operators:
  total allocation   :     135890.27 KBytes
  max/ min on nodes  :       7036.96       4295.65

    ORTHCH:  cpu time      0.2229: real time      0.2241
     LOOP+:  cpu time      8.8405: real time      8.9162


--------------------------------------- Iteration    130(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7981: real time      2.8175
       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      2.9216: real time      2.9418

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.5481755E-01  (-0.2557645E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1044026 magnetization 

  free energy =  -0.179670219706E+04  energy without entropy=  -0.179670219706E+04


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




--------------------------------------- Iteration    130(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      1.0224: real time      1.0304
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4315: real time      1.4419

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2491846E-02  (-0.3393394E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1107913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2807
  1.2807

  free energy =  -0.179670468891E+04  energy without entropy=  -0.179670468891E+04


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




--------------------------------------- Iteration    130(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2269: real time      0.2282
  RMM-DIIS:  cpu time      1.1773: real time      1.1855
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.5848: real time      1.5954

 eigenvalue-minimisations  :  1721
 total energy-change (2. order) :-0.5049332E-03  (-0.5456318E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1134976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3781
  1.0743  1.6818

  free energy =  -0.179670519384E+04  energy without entropy=  -0.179670519384E+04


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




--------------------------------------- Iteration    130(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0860: real time      0.0874
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2237: real time      0.2250
  RMM-DIIS:  cpu time      0.9949: real time      1.0015
    ORTHCH:  cpu time      0.0750: real time      0.0927
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3921: real time      1.4191

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.4976951E-04  (-0.9602529E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1134976 magnetization 

  free energy =  -0.179670524361E+04  energy without entropy=  -0.179670524361E+04


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




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


    CHARGE:  cpu time      0.0493: real time      0.0496
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.6405: real time      0.6448
    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  =     -1796.70524361 eV

  energy  without entropy=    -1796.70524361  energy(sigma->0) =    -1796.70524361
 
 d Force = 0.5755932E-01[ 0.102E-01, 0.105E+00]  d Energy = 0.5781050E-01-0.251E-03
 d Force = 0.4575778E+01[ 0.422E+01, 0.493E+01]  d Ewald  = 0.4576221E+01-0.443E-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     4.307525    0.920350
  FORCE total and by dimension   15.940935    3.871995
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.705244  see above
  kinetic energy EKIN   =        10.533361
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171882 eV

  maximum distance moved by ions :      0.29E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   266.208
 mean temperature <T/S>/<1/S>  :   266.208

 Prediction of Wavefunctions ALPHA= 1.916 BETA=-0.922
    WAVPRE:  cpu time      0.1946: real time      0.2082
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135895.95 KBytes
  max/ min on nodes  :       7038.98       4294.94

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time      8.7330: real time      8.8260


--------------------------------------- Iteration    131(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8120: real time      2.8313
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9362: real time      2.9563

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.2561049E-01  (-0.2913885E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1102919 magnetization 

  free energy =  -0.179673080433E+04  energy without entropy=  -0.179673080433E+04


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




--------------------------------------- Iteration    131(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2290: real time      0.2303
  RMM-DIIS:  cpu time      1.0567: real time      1.0639
    ORTHCH:  cpu time      0.0561: real time      0.0564
       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      1.4649: real time      1.4745

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3048497E-02  (-0.3131158E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1126053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4289
  0.4289

  free energy =  -0.179673385283E+04  energy without entropy=  -0.179673385283E+04


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




--------------------------------------- Iteration    131(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2879: real time      0.2906
  RMM-DIIS:  cpu time      1.1720: real time      1.1926
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6417: real time      1.6662

 eigenvalue-minimisations  :  1735
 total energy-change (2. order) :-0.4312429E-03  (-0.4566653E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1137014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4575
  0.4575  0.4575

  free energy =  -0.179673428407E+04  energy without entropy=  -0.179673428407E+04


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




--------------------------------------- Iteration    131(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2263: real time      0.2276
  RMM-DIIS:  cpu time      0.9073: real time      0.9136
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2612: real time      1.2696

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.5396528E-04  (-0.7602422E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1137014 magnetization 

  free energy =  -0.179673433804E+04  energy without entropy=  -0.179673433804E+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      0.5831: real time      0.5866
    FORCOR:  cpu time      0.1015: 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  =     -1796.73433804 eV

  energy  without entropy=    -1796.73433804  energy(sigma->0) =    -1796.73433804
 
 d Force = 0.2858840E-01[-0.233E-01, 0.805E-01]  d Energy = 0.2909443E-01-0.506E-03
 d Force = 0.4200791E+01[ 0.383E+01, 0.458E+01]  d Ewald  = 0.4201272E+01-0.481E-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     4.335993    0.908797
  FORCE total and by dimension   15.740833    3.850213
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.734338  see above
  kinetic energy EKIN   =        10.561342
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.172996 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.913 BETA=-0.919
    WAVPRE:  cpu time      0.1940: real time      0.2003
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135890.70 KBytes
  max/ min on nodes  :       7039.33       4294.15

    ORTHCH:  cpu time      0.2237: real time      0.2249
     LOOP+:  cpu time      8.6480: real time      8.7272


--------------------------------------- Iteration    132(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7843: real time      2.8037
       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      2.9084: real time      2.9286

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1548187E-01  (-0.3088591E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1128683 magnetization 

  free energy =  -0.179671880221E+04  energy without entropy=  -0.179671880220E+04


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




--------------------------------------- Iteration    132(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0659
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      1.0721: real time      1.0818
    ORTHCH:  cpu time      0.0544: real time      0.0547
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0491: real time      0.0493
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4773: real time      1.4954

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2696438E-02  (-0.2818076E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1126054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0688
  0.0688

  free energy =  -0.179672149865E+04  energy without entropy=  -0.179672149864E+04


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




--------------------------------------- Iteration    132(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0591
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      1.2330: real time      1.2417
    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      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6391: real time      1.6508

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.3751629E-03  (-0.3813852E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1128907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3500
  0.5689  0.1311

  free energy =  -0.179672187381E+04  energy without entropy=  -0.179672187380E+04


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




--------------------------------------- Iteration    132(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0846: real time      0.0852
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2225: real time      0.2249
  RMM-DIIS:  cpu time      0.8673: real time      0.8736
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2427: real time      1.2524

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.9413644E-04  (-0.8172236E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1128907 magnetization 

  free energy =  -0.179672196794E+04  energy without entropy=  -0.179672196794E+04


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




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


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5804: real time      0.5839
    FORCOR:  cpu time      0.1021: real time      0.1024
    FORHAR:  cpu time      0.0503: real time      0.0504
    MIXING:  cpu time      0.0012: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.72196794 eV

  energy  without entropy=    -1796.72196794  energy(sigma->0) =    -1796.72196794
 
 d Force =-0.1317453E-01[-0.684E-01, 0.421E-01]  d Energy =-0.1237009E-01-0.804E-03
 d Force = 0.3769268E+01[ 0.338E+01, 0.416E+01]  d Ewald  = 0.3769747E+01-0.479E-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     4.365550    0.903294
  FORCE total and by dimension   15.645504    3.892602
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.721968  see above
  kinetic energy EKIN   =        10.547800
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.174168 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.921 BETA=-0.929
    WAVPRE:  cpu time      0.2105: real time      0.2217
    FEWALD:  cpu time      0.0084: real time      0.0085

 real space projection operators:
  total allocation   :     135888.02 KBytes
  max/ min on nodes  :       7039.33       4292.25

    ORTHCH:  cpu time      0.2896: real time      0.2910
     LOOP+:  cpu time      8.6936: real time      8.7760


--------------------------------------- Iteration    133(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0643: real time      0.0651
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.9865: real time      3.0079
       DOS:  cpu time      0.0107: real time      0.0107
    CHARGE:  cpu time      0.0569: real time      0.0571
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1311: real time      3.1536

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.6544283E-01  (-0.2433006E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1094676 magnetization 

  free energy =  -0.179665643098E+04  energy without entropy=  -0.179665643095E+04


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




--------------------------------------- Iteration    133(   2)  ---------------------------------------


    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      1.0195: real time      1.0262
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4305: real time      1.4397

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2395131E-02  (-0.3189705E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1139304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0711
  1.0711

  free energy =  -0.179665882611E+04  energy without entropy=  -0.179665882606E+04


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




--------------------------------------- Iteration    133(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2294: real time      0.2310
  RMM-DIIS:  cpu time      1.1511: real time      1.1616
    ORTHCH:  cpu time      0.0582: real time      0.0587
       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      1.5633: real time      1.5765

 eigenvalue-minimisations  :  1694
 total energy-change (2. order) :-0.3068474E-03  (-0.4715561E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1149474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7793
  1.1595  2.3991

  free energy =  -0.179665913296E+04  energy without entropy=  -0.179665913292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: 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      0.9891: real time      0.9960
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0503: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3981: real time      1.4081

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.1194127E-03  (-0.1699143E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1123380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5275
  2.8827  0.8499  0.8499

  free energy =  -0.179665925237E+04  energy without entropy=  -0.179665925235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      0.7056: real time      0.7106
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.0641: real time      1.0714

 eigenvalue-minimisations  :   987
 total energy-change (2. order) : 0.6884955E-04  (-0.2911157E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1123380 magnetization 

  free energy =  -0.179665918352E+04  energy without entropy=  -0.179665918349E+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      0.5805: real time      0.5841
    FORCOR:  cpu time      0.1002: real time      0.1006
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.65918352 eV

  energy  without entropy=    -1796.65918349  energy(sigma->0) =    -1796.65918351
 
 d Force =-0.6337325E-01[-0.121E+00,-0.597E-02]  d Energy =-0.6278442E-01-0.589E-03
 d Force = 0.3306992E+01[ 0.291E+01, 0.370E+01]  d Ewald  = 0.3307450E+01-0.457E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0918


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.392344    0.906290
  FORCE total and by dimension   15.697405    3.933134
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.659184  see above
  kinetic energy EKIN   =        10.484386
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.174797 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.946 BETA=-0.954
    WAVPRE:  cpu time      0.1860: real time      0.2190
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135882.36 KBytes
  max/ min on nodes  :       7039.21       4289.00

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      9.9357: real time     10.0401


--------------------------------------- Iteration    134(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.9899: real time      3.0150
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.1126: real time      3.1385

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) : 0.1188864E+00  (-0.2658179E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1141851 magnetization 

  free energy =  -0.179654036598E+04  energy without entropy=  -0.179654036579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.0202: real time      1.0268
    ORTHCH:  cpu time      0.0567: 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      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4289: real time      1.4379

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1776935E-02  (-0.3413827E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1158661 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6668
  1.6668

  free energy =  -0.179654214291E+04  energy without entropy=  -0.179654214280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2275: real time      0.2288
  RMM-DIIS:  cpu time      1.1671: real time      1.1750
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5747: real time      1.5849

 eigenvalue-minimisations  :  1681
 total energy-change (2. order) :-0.4585829E-03  (-0.6323005E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1160595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6017
  1.0169  2.1864

  free energy =  -0.179654260149E+04  energy without entropy=  -0.179654260137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      0.9530: real time      0.9590
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0508: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3616: real time      1.3706

 eigenvalue-minimisations  :  1377
 total energy-change (2. order) :-0.3759866E-04  (-0.1023303E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1163030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4174
  2.2994  0.9764  0.9764

  free energy =  -0.179654263909E+04  energy without entropy=  -0.179654263894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2277: real time      0.2290
  RMM-DIIS:  cpu time      0.6885: real time      0.6988
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0440: real time      1.0564

 eigenvalue-minimisations  :   957
 total energy-change (2. order) :-0.1772579E-04  (-0.2133123E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1163030 magnetization 

  free energy =  -0.179654265682E+04  energy without entropy=  -0.179654265668E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0509
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5819: real time      0.5852
    FORCOR:  cpu time      0.0995: real time      0.0999
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.54265682 eV

  energy  without entropy=    -1796.54265668  energy(sigma->0) =    -1796.54265675
 
 d Force =-0.1168028E+00[-0.175E+00,-0.586E-01]  d Energy =-0.1165267E+00-0.276E-03
 d Force = 0.2845698E+01[ 0.245E+01, 0.324E+01]  d Ewald  = 0.2846131E+01-0.432E-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     4.420250    0.918816
  FORCE total and by dimension   15.914366    3.977202
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.542657  see above
  kinetic energy EKIN   =        10.367915
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.174742 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1852: real time      0.2311
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135881.70 KBytes
  max/ min on nodes  :       7040.27       4287.84

    ORTHCH:  cpu time      0.2225: real time      0.2237
     LOOP+:  cpu time      9.8524: real time      9.9858


--------------------------------------- Iteration    135(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8013: real time      2.8207
       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      2.9245: real time      2.9447

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.1708255E+00  (-0.3101492E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1175482 magnetization 

  free energy =  -0.179637181359E+04  energy without entropy=  -0.179637181316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2311: real time      0.2327
  RMM-DIIS:  cpu time      1.1301: real time      1.1378
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5416: real time      1.5520

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2737570E-02  (-0.3046602E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1183641 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3128
  0.3128

  free energy =  -0.179637455116E+04  energy without entropy=  -0.179637455054E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0611
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2250: real time      0.2263
  RMM-DIIS:  cpu time      1.2294: real time      1.2398
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.0648: real time      0.0652
    MIXING:  cpu time      0.0075: real time      0.0077
    --------------------------------------------
      LOOP:  cpu time      1.6602: real time      1.6743

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4024850E-03  (-0.4452951E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1185534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1424
  1.1424  1.1424

  free energy =  -0.179637495365E+04  energy without entropy=  -0.179637495303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0676
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2427: real time      0.2441
  RMM-DIIS:  cpu time      0.9336: real time      0.9403
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3113: real time      1.3203

 eigenvalue-minimisations  :  1349
 total energy-change (2. order) :-0.5101004E-04  (-0.9003732E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1185534 magnetization 

  free energy =  -0.179637500466E+04  energy without entropy=  -0.179637500420E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0508
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5834: real time      0.5865
    FORCOR:  cpu time      0.1017: real time      0.1022
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.37500466 eV

  energy  without entropy=    -1796.37500420  energy(sigma->0) =    -1796.37500443
 
 d Force =-0.1682154E+00[-0.226E+00,-0.110E+00]  d Energy =-0.1676522E+00-0.563E-03
 d Force = 0.2419453E+01[ 0.204E+01, 0.280E+01]  d Ewald  = 0.2419865E+01-0.412E-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     4.693333    0.939763
  FORCE total and by dimension   16.277171    4.297688
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.375005  see above
  kinetic energy EKIN   =        10.200382
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.174622 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.021
    WAVPRE:  cpu time      0.1918: real time      0.1992
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135879.90 KBytes
  max/ min on nodes  :       7040.64       4287.07

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      8.7801: real time      8.8522


--------------------------------------- Iteration    136(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8462: real time      2.8656
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9704: real time      2.9907

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.2134111E+00  (-0.3442481E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1212956 magnetization 

  free energy =  -0.179616154254E+04  energy without entropy=  -0.179616154148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0870: real time      0.0875
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      1.0536: real time      1.0606
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4886: real time      1.4984

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1850151E-02  (-0.3281636E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1231285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0949
  1.0949

  free energy =  -0.179616339269E+04  energy without entropy=  -0.179616339051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2265: real time      0.2279
  RMM-DIIS:  cpu time      1.1729: real time      1.1808
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5815: real time      1.5920

 eigenvalue-minimisations  :  1724
 total energy-change (2. order) :-0.4503602E-03  (-0.5542468E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1227729 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2133
  1.2133  1.2133

  free energy =  -0.179616384305E+04  energy without entropy=  -0.179616384095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2268: real time      0.2282
  RMM-DIIS:  cpu time      0.9334: real time      0.9398
    ORTHCH:  cpu time      0.0548: real time      0.0551
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.2878: real time      1.2963

 eigenvalue-minimisations  :  1311
 total energy-change (2. order) :-0.2554926E-04  (-0.8542169E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1227729 magnetization 

  free energy =  -0.179616386860E+04  energy without entropy=  -0.179616386671E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0494
    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      0.1043
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.16386860 eV

  energy  without entropy=    -1796.16386671  energy(sigma->0) =    -1796.16386765
 
 d Force =-0.2113209E+00[-0.267E+00,-0.156E+00]  d Energy =-0.2111361E+00-0.185E-03
 d Force = 0.2059444E+01[ 0.169E+01, 0.242E+01]  d Ewald  = 0.2059863E+01-0.419E-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     5.145816    0.966061
  FORCE total and by dimension   16.732669    4.657952
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.163869  see above
  kinetic energy EKIN   =         9.989988
  kin. lattice  EKIN_LAT=         0.000000  (temperature  258.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.173881 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 2.031 BETA=-1.038
    WAVPRE:  cpu time      0.1841: real time      0.2170
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135895.46 KBytes
  max/ min on nodes  :       7041.34       4288.52

    ORTHCH:  cpu time      0.2240: real time      0.2259
     LOOP+:  cpu time      8.6592: real time      8.7576


--------------------------------------- Iteration    137(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8381: real time      2.8571
       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      2.9621: real time      2.9820

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.2453846E+00  (-0.3309290E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1283080 magnetization 

  free energy =  -0.179591845845E+04  energy without entropy=  -0.179591844548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0935
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2263: real time      0.2278
  RMM-DIIS:  cpu time      1.0407: real time      1.0479
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0498: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4781: real time      1.4894

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2907773E-02  (-0.3458008E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1255412 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4328
  0.4328

  free energy =  -0.179592136622E+04  energy without entropy=  -0.179592135920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2260: real time      0.2274
  RMM-DIIS:  cpu time      1.1539: real time      1.1621
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5619: real time      1.5726

 eigenvalue-minimisations  :  1708
 total energy-change (2. order) :-0.3460548E-03  (-0.4826138E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1249895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0523
  1.0523  1.0523

  free energy =  -0.179592171228E+04  energy without entropy=  -0.179592170514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2258: real time      0.2273
  RMM-DIIS:  cpu time      0.9502: real time      0.9567
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3552: real time      1.3643

 eigenvalue-minimisations  :  1365
 total energy-change (2. order) : 0.4237313E-04  (-0.1149684E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1264324 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2247
  1.5349  1.5349  0.6043

  free energy =  -0.179592166990E+04  energy without entropy=  -0.179592166117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      0.9349: real time      0.9411
    ORTHCH:  cpu time      0.0581: real time      0.0583
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2904: real time      1.2987

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.3488499E-04  (-0.6612733E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1264324 magnetization 

  free energy =  -0.179592170479E+04  energy without entropy=  -0.179592169659E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0493: real time      0.0496
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5796: real time      0.5830
    FORCOR:  cpu time      0.1084: real time      0.1088
    FORHAR:  cpu time      0.0729: real time      0.0731
    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  =     -1795.92170479 eV

  energy  without entropy=    -1795.92169659  energy(sigma->0) =    -1795.92170069
 
 d Force =-0.2420210E+00[-0.295E+00,-0.189E+00]  d Energy =-0.2421638E+00 0.143E-03
 d Force = 0.1792596E+01[ 0.145E+01, 0.214E+01]  d Ewald  = 0.1793036E+01-0.440E-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     5.486651    0.995761
  FORCE total and by dimension   17.247082    4.935053
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.921705  see above
  kinetic energy EKIN   =         9.749091
  kin. lattice  EKIN_LAT=         0.000000  (temperature  252.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.172614 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 2.037 BETA=-1.044
    WAVPRE:  cpu time      0.1848: real time      0.2303
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135900.62 KBytes
  max/ min on nodes  :       7040.74       4287.94

    ORTHCH:  cpu time      0.2251: real time      0.2263
     LOOP+:  cpu time     10.0135: real time     10.1461


--------------------------------------- Iteration    138(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8987: real time      2.9191
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0221: real time      3.0436

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.2618766E+00  (-0.2274758E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1308064 magnetization 

  free energy =  -0.179565979329E+04  energy without entropy=  -0.179565977628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2295: real time      0.2308
  RMM-DIIS:  cpu time      1.0252: real time      1.0322
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4348: real time      1.4442

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2729439E-02  (-0.2935736E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1304228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7868
  0.7868

  free energy =  -0.179566252272E+04  energy without entropy=  -0.179566250237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      1.1602: real time      1.1683
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5671: real time      1.5779

 eigenvalue-minimisations  :  1708
 total energy-change (2. order) :-0.4107968E-03  (-0.4598168E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1301122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9950
  0.9950  0.9950

  free energy =  -0.179566293352E+04  energy without entropy=  -0.179566291138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2267: real time      0.2281
  RMM-DIIS:  cpu time      0.8648: real time      0.8724
    ORTHCH:  cpu time      0.0672: real time      0.0678
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2293: real time      1.2395

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) :-0.4431526E-04  (-0.7620909E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1301122 magnetization 

  free energy =  -0.179566297784E+04  energy without entropy=  -0.179566295533E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0600: real time      0.0603
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5815: real time      0.5848
    FORCOR:  cpu time      0.0999: real time      0.1003
    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  =     -1795.66297784 eV

  energy  without entropy=    -1795.66295533  energy(sigma->0) =    -1795.66296658
 
 d Force =-0.2585246E+00[-0.309E+00,-0.208E+00]  d Energy =-0.2587270E+00 0.202E-03
 d Force = 0.1637369E+01[ 0.132E+01, 0.196E+01]  d Ewald  = 0.1637843E+01-0.475E-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     5.693375    1.026205
  FORCE total and by dimension   17.774395    5.118209
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.662978  see above
  kinetic energy EKIN   =         9.491775
  kin. lattice  EKIN_LAT=         0.000000  (temperature  245.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171203 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 2.032 BETA=-1.038
    WAVPRE:  cpu time      0.2218: real time      0.2284
    FEWALD:  cpu time      0.0098: real time      0.0098

 real space projection operators:
  total allocation   :     135898.98 KBytes
  max/ min on nodes  :       7041.27       4289.97

    ORTHCH:  cpu time      0.2370: real time      0.2383
     LOOP+:  cpu time      8.6467: real time      8.7201


--------------------------------------- Iteration    139(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.7939: real time      2.8141
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9200: real time      2.9410

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.2621312E+00  (-0.2859860E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1368189 magnetization 

  free energy =  -0.179540080230E+04  energy without entropy=  -0.179540073081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0810: real time      0.0816
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2266: real time      0.2280
  RMM-DIIS:  cpu time      1.0262: real time      1.0331
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0513: real time      0.0514
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4557: real time      1.4650

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2510823E-02  (-0.2611794E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1356350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6976
  0.6976

  free energy =  -0.179540331313E+04  energy without entropy=  -0.179540324192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2281: real time      0.2294
  RMM-DIIS:  cpu time      1.1697: real time      1.1778
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5779: real time      1.5884

 eigenvalue-minimisations  :  1710
 total energy-change (2. order) :-0.3478209E-03  (-0.3745561E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1349511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8893
  0.8893  0.8893

  free energy =  -0.179540366095E+04  energy without entropy=  -0.179540359366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      0.9044: real time      0.9102
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2600: real time      1.2679

 eigenvalue-minimisations  :  1156
 total energy-change (2. order) :-0.3987852E-04  (-0.6110273E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1349511 magnetization 

  free energy =  -0.179540370083E+04  energy without entropy=  -0.179540363532E+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      0.5793: real time      0.5829
    FORCOR:  cpu time      0.1015: 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  =     -1795.40370083 eV

  energy  without entropy=    -1795.40363532  energy(sigma->0) =    -1795.40366807
 
 d Force =-0.2592621E+00[-0.306E+00,-0.212E+00]  d Energy =-0.2592770E+00 0.149E-04
 d Force = 0.1602934E+01[ 0.131E+01, 0.189E+01]  d Ewald  = 0.1603439E+01-0.505E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0806


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.751490    1.055595
  FORCE total and by dimension   18.283436    5.200438
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.403701  see above
  kinetic energy EKIN   =         9.233740
  kin. lattice  EKIN_LAT=         0.000000  (temperature  238.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169961 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 2.023 BETA=-1.029
    WAVPRE:  cpu time      0.1847: real time      0.2137
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135901.18 KBytes
  max/ min on nodes  :       7042.42       4290.87

    ORTHCH:  cpu time      0.2219: real time      0.2232
     LOOP+:  cpu time      8.5436: real time      8.6368


--------------------------------------- Iteration    140(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.6666: real time      2.6852
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.7905: real time      2.8099

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.2466590E+00  (-0.1719067E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1406438 magnetization 

  free energy =  -0.179515700196E+04  energy without entropy=  -0.179515684151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2307: real time      0.2323
  RMM-DIIS:  cpu time      1.0232: real time      1.0299
    ORTHCH:  cpu time      0.0565: 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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4352: real time      1.4444

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2303310E-02  (-0.2369807E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1394406 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6469
  0.6469

  free energy =  -0.179515930527E+04  energy without entropy=  -0.179515915098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2444: real time      0.2458
  RMM-DIIS:  cpu time      1.2283: real time      1.2390
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0489: real time      0.0491
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6510: real time      1.6641

 eigenvalue-minimisations  :  1724
 total energy-change (2. order) :-0.3567958E-03  (-0.3896434E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1389141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7001
  0.7001  0.7001

  free energy =  -0.179515966206E+04  energy without entropy=  -0.179515950301E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0901: real time      0.0908
    SETDIJ:  cpu time      0.0136: real time      0.0140
    EDDIAG:  cpu time      0.2675: real time      0.2692
  RMM-DIIS:  cpu time      0.8033: real time      0.8164
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2327: real time      1.2490

 eigenvalue-minimisations  :  1125
 total energy-change (2. order) :-0.3237802E-04  (-0.5796091E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1389141 magnetization 

  free energy =  -0.179515969444E+04  energy without entropy=  -0.179515953254E+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      0.5821: real time      0.5854
    FORCOR:  cpu time      0.1001: real time      0.1005
    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  =     -1795.15969444 eV

  energy  without entropy=    -1795.15953254  energy(sigma->0) =    -1795.15961349
 
 d Force =-0.2441794E+00[-0.288E+00,-0.200E+00]  d Energy =-0.2440064E+00-0.173E-03
 d Force = 0.1691283E+01[ 0.143E+01, 0.196E+01]  d Ewald  = 0.1691785E+01-0.503E-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     5.672141    1.083750
  FORCE total and by dimension   18.771103    5.417913
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.159694  see above
  kinetic energy EKIN   =         8.990774
  kin. lattice  EKIN_LAT=         0.000000  (temperature  232.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.168921 eV

  maximum distance moved by ions :      0.21E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   257.749
 mean temperature <T/S>/<1/S>  :   257.749

 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.020
    WAVPRE:  cpu time      0.1945: real time      0.2076
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135906.31 KBytes
  max/ min on nodes  :       7042.16       4292.13

    ORTHCH:  cpu time      0.2253: real time      0.2266
     LOOP+:  cpu time      8.4542: real time      8.5355


--------------------------------------- Iteration    141(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.6914: real time      2.7103
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8146: real time      2.8342

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.2155520E+00  (-0.2468001E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1448483 magnetization 

  free energy =  -0.179494411006E+04  energy without entropy=  -0.179494375729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      1.0190: real time      1.0267
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4294: real time      1.4395

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2154504E-02  (-0.2184195E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1441696 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5016
  0.5016

  free energy =  -0.179494626456E+04  energy without entropy=  -0.179494589558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      1.1620: real time      1.1700
    ORTHCH:  cpu time      0.0569: real time      0.0574
       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      1.5723: real time      1.5830

 eigenvalue-minimisations  :  1709
 total energy-change (2. order) :-0.3228567E-03  (-0.3413646E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1436055 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7318
  0.7318  0.7318

  free energy =  -0.179494658742E+04  energy without entropy=  -0.179494622527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      0.8228: real time      0.8285
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1798: real time      1.1877

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.3410546E-04  (-0.5490201E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1436055 magnetization 

  free energy =  -0.179494662152E+04  energy without entropy=  -0.179494626756E+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      0.5799: real time      0.5832
    FORCOR:  cpu time      0.1003: real time      0.1007
    FORHAR:  cpu time      0.0497: real time      0.1042
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.94662152 eV

  energy  without entropy=    -1794.94626756  energy(sigma->0) =    -1794.94644454
 
 d Force =-0.2133353E+00[-0.254E+00,-0.172E+00]  d Energy =-0.2130729E+00-0.262E-03
 d Force = 0.1895460E+01[ 0.165E+01, 0.214E+01]  d Ewald  = 0.1895926E+01-0.466E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0749: 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     6.237308    1.110505
  FORCE total and by dimension   19.234513    6.027329
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.946622  see above
  kinetic energy EKIN   =         8.778601
  kin. lattice  EKIN_LAT=         0.000000  (temperature  227.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.168021 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.012
    WAVPRE:  cpu time      0.1854: real time      0.2132
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135914.04 KBytes
  max/ min on nodes  :       7041.21       4293.84

    ORTHCH:  cpu time      0.2233: real time      0.2247
     LOOP+:  cpu time      8.3260: real time      8.4742


--------------------------------------- Iteration    142(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.6393: real time      2.6573
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0492: real time      0.0495
    MIXING:  cpu time      0.0104: real time      0.0104
    --------------------------------------------
      LOOP:  cpu time      2.7700: real time      2.7889

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.1691327E+00  (-0.1581004E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1496237 magnetization 

  free energy =  -0.179477745475E+04  energy without entropy=  -0.179477679602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0930
    SETDIJ:  cpu time      0.0137: real time      0.0137
    EDDIAG:  cpu time      0.2425: real time      0.2441
  RMM-DIIS:  cpu time      1.0686: real time      1.0765
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5256: real time      1.5373

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1851558E-02  (-0.1958451E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1481775 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6817
  0.6817

  free energy =  -0.179477930631E+04  energy without entropy=  -0.179477868558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2282: real time      0.2301
  RMM-DIIS:  cpu time      1.1638: real time      1.1725
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5711: real time      1.5828

 eigenvalue-minimisations  :  1705
 total energy-change (2. order) :-0.3189035E-03  (-0.3356298E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1477652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9477
  0.9477  0.9477

  free energy =  -0.179477962521E+04  energy without entropy=  -0.179477898989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      0.8221: real time      0.8280
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1793: real time      1.1873

 eigenvalue-minimisations  :  1127
 total energy-change (2. order) :-0.2926460E-04  (-0.5503533E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1477652 magnetization 

  free energy =  -0.179477965448E+04  energy without entropy=  -0.179477901464E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0501
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5820: real time      0.5855
    FORCOR:  cpu time      0.1005: real time      0.1008
    FORHAR:  cpu time      0.0502: real time      0.0503
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.77965448 eV

  energy  without entropy=    -1794.77901464  energy(sigma->0) =    -1794.77933456
 
 d Force =-0.1670974E+00[-0.205E+00,-0.129E+00]  d Energy =-0.1669670E+00-0.130E-03
 d Force = 0.2201984E+01[ 0.198E+01, 0.242E+01]  d Ewald  = 0.2202377E+01-0.393E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0835


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.698357    1.135484
  FORCE total and by dimension   19.667165    6.475207
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.779654  see above
  kinetic energy EKIN   =         8.612587
  kin. lattice  EKIN_LAT=         0.000000  (temperature  222.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.167067 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.007
    WAVPRE:  cpu time      0.1897: real time      0.2024
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135919.96 KBytes
  max/ min on nodes  :       7040.88       4295.70

    ORTHCH:  cpu time      0.2225: real time      0.2238
     LOOP+:  cpu time      8.3842: real time      8.4638


--------------------------------------- Iteration    143(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7581: real time      2.7772
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8812: real time      2.9013

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1085231E+00  (-0.1873862E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1527234 magnetization 

  free energy =  -0.179467110215E+04  energy without entropy=  -0.179467010379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0810: real time      0.0815
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2268: real time      0.2285
  RMM-DIIS:  cpu time      1.0259: real time      1.0334
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4554: real time      1.4656

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1826366E-02  (-0.1904994E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1517718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7410
  0.7410

  free energy =  -0.179467292851E+04  energy without entropy=  -0.179467190272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2264: real time      0.2279
  RMM-DIIS:  cpu time      1.1382: real time      1.1471
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5436: real time      1.5552

 eigenvalue-minimisations  :  1675
 total energy-change (2. order) :-0.2959443E-03  (-0.3107486E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1513836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8409
  0.8409  0.8409

  free energy =  -0.179467322446E+04  energy without entropy=  -0.179467220163E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0582
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2268: real time      0.2283
  RMM-DIIS:  cpu time      0.8085: real time      0.8155
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1622: real time      1.1715

 eigenvalue-minimisations  :  1106
 total energy-change (2. order) :-0.3419285E-04  (-0.5097628E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1513836 magnetization 

  free energy =  -0.179467325865E+04  energy without entropy=  -0.179467224699E+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      0.5798: real time      0.5835
    FORCOR:  cpu time      0.0996: real time      0.1000
    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  =     -1794.67325865 eV

  energy  without entropy=    -1794.67224699  energy(sigma->0) =    -1794.67275282
 
 d Force =-0.1064296E+00[-0.142E+00,-0.713E-01]  d Energy =-0.1063958E+00-0.338E-04
 d Force = 0.2590037E+01[ 0.238E+01, 0.280E+01]  d Ewald  = 0.2590330E+01-0.292E-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     6.960452    1.157580
  FORCE total and by dimension   20.049876    6.731916
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.673259  see above
  kinetic energy EKIN   =         8.507115
  kin. lattice  EKIN_LAT=         0.000000  (temperature  220.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.166144 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.003
    WAVPRE:  cpu time      0.1832: real time      0.2256
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135920.57 KBytes
  max/ min on nodes  :       7040.78       4296.59

    ORTHCH:  cpu time      0.2233: real time      0.2289
     LOOP+:  cpu time      8.3702: real time      8.4794


--------------------------------------- Iteration    144(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7981: real time      2.8177
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9208: real time      2.9413

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.3448997E-01  (-0.1838641E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1545228 magnetization 

  free energy =  -0.179463873449E+04  energy without entropy=  -0.179463731829E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0815: real time      0.0830
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2250: real time      0.2264
  RMM-DIIS:  cpu time      1.0205: real time      1.0272
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4500: real time      1.4602

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1638065E-02  (-0.1663169E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1546606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6301
  0.6301

  free energy =  -0.179464037256E+04  energy without entropy=  -0.179463895774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2267: real time      0.2281
  RMM-DIIS:  cpu time      1.1820: real time      1.1902
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5876: real time      1.5982

 eigenvalue-minimisations  :  1732
 total energy-change (2. order) :-0.2863094E-03  (-0.2981765E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1546638 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6621
  0.6621  0.6621

  free energy =  -0.179464065887E+04  energy without entropy=  -0.179463925162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      0.8093: real time      0.8146
    ORTHCH:  cpu time      0.0557: real time      0.0559
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1657: real time      1.1731

 eigenvalue-minimisations  :  1086
 total energy-change (2. order) :-0.3280101E-04  (-0.4247626E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1546638 magnetization 

  free energy =  -0.179464069167E+04  energy without entropy=  -0.179463929326E+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      0.5840: real time      0.5870
    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  =     -1794.64069167 eV

  energy  without entropy=    -1794.63929326  energy(sigma->0) =    -1794.63999246
 
 d Force =-0.3258134E-01[-0.651E-01,-0.674E-04]  d Energy =-0.3256698E-01-0.144E-04
 d Force = 0.3033035E+01[ 0.284E+01, 0.323E+01]  d Ewald  = 0.3033226E+01-0.191E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1091: real time      0.1101


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.002940    1.174906
  FORCE total and by dimension   20.349975    6.775734
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.640692  see above
  kinetic energy EKIN   =         8.475273
  kin. lattice  EKIN_LAT=         0.000000  (temperature  219.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.165419 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
    WAVPRE:  cpu time      0.1847: real time      0.2292
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135917.87 KBytes
  max/ min on nodes  :       7039.99       4295.98

    ORTHCH:  cpu time      0.2238: real time      0.2256
     LOOP+:  cpu time      8.4931: real time      8.5965


--------------------------------------- Iteration    145(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7787: real time      2.7986
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9038: real time      2.9246

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.4986942E-01  (-0.2122877E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1570882 magnetization 

  free energy =  -0.179469052829E+04  energy without entropy=  -0.179468880545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2315: real time      0.2329
  RMM-DIIS:  cpu time      1.0191: real time      1.0263
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4320: real time      1.4417

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1668301E-02  (-0.1706254E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1567524 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5055
  0.5055

  free energy =  -0.179469219659E+04  energy without entropy=  -0.179469048067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2269: real time      0.2283
  RMM-DIIS:  cpu time      1.1592: real time      1.1671
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5668: real time      1.5773

 eigenvalue-minimisations  :  1708
 total energy-change (2. order) :-0.2909937E-03  (-0.3018323E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1565891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7319
  0.7319  0.7319

  free energy =  -0.179469248758E+04  energy without entropy=  -0.179469077404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      0.7879: real time      0.7932
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1438: real time      1.1511

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) :-0.2527155E-04  (-0.4492081E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1565891 magnetization 

  free energy =  -0.179469251285E+04  energy without entropy=  -0.179469081377E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6359: real time      0.6424
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.69251285 eV

  energy  without entropy=    -1794.69081377  energy(sigma->0) =    -1794.69166331
 
 d Force = 0.5182700E-01[ 0.213E-01, 0.823E-01]  d Energy = 0.5182119E-01 0.581E-05
 d Force = 0.3498189E+01[ 0.330E+01, 0.369E+01]  d Ewald  = 0.3498288E+01-0.985E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.108626    1.184306
  FORCE total and by dimension   20.512782    6.679335
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.692513  see above
  kinetic energy EKIN   =         8.527483
  kin. lattice  EKIN_LAT=         0.000000  (temperature  220.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.165030 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.994
    WAVPRE:  cpu time      0.1842: real time      0.2437
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135918.59 KBytes
  max/ min on nodes  :       7039.16       4297.85

    ORTHCH:  cpu time      0.2681: real time      0.2694
     LOOP+:  cpu time      8.4769: real time      8.5985


--------------------------------------- Iteration    146(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.6020: real time      2.6201
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.7258: real time      2.7448

 eigenvalue-minimisations  :  2580
 total energy-change (2. order) :-0.1398394E+00  (-0.1410177E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1572380 magnetization 

  free energy =  -0.179483232695E+04  energy without entropy=  -0.179483047438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      1.0247: real time      1.0315
    ORTHCH:  cpu time      0.0568: real time      0.0573
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0505: real time      0.0508
    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) :-0.1633347E-02  (-0.1696556E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1577420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5809
  0.5809

  free energy =  -0.179483396030E+04  energy without entropy=  -0.179483205356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0799: real time      0.0804
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2242: real time      0.2255
  RMM-DIIS:  cpu time      1.1964: real time      1.2111
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6199: real time      1.6369

 eigenvalue-minimisations  :  1756
 total energy-change (2. order) :-0.3677444E-03  (-0.3834615E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1581173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8824
  0.8824  0.8824

  free energy =  -0.179483432804E+04  energy without entropy=  -0.179483242907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2264: real time      0.2277
  RMM-DIIS:  cpu time      0.8046: real time      0.8104
    ORTHCH:  cpu time      0.0608: real time      0.0610
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1630: real time      1.1708

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.2487004E-04  (-0.5062235E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1581173 magnetization 

  free energy =  -0.179483435291E+04  energy without entropy=  -0.179483249798E+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      0.5835: real time      0.5867
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.83435291 eV

  energy  without entropy=    -1794.83249798  energy(sigma->0) =    -1794.83342545
 
 d Force = 0.1418421E+00[ 0.112E+00, 0.172E+00]  d Energy = 0.1418401E+00 0.202E-05
 d Force = 0.3947938E+01[ 0.375E+01, 0.415E+01]  d Ewald  = 0.3947974E+01-0.358E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.1046


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.473902    1.182702
  FORCE total and by dimension   20.484999    7.109601
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.834353  see above
  kinetic energy EKIN   =         8.669225
  kin. lattice  EKIN_LAT=         0.000000  (temperature  224.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.165128 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.987
    WAVPRE:  cpu time      0.1939: real time      0.1999
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135913.99 KBytes
  max/ min on nodes  :       7037.69       4298.00

    ORTHCH:  cpu time      0.2235: real time      0.2246
     LOOP+:  cpu time      8.2920: real time      8.3877


--------------------------------------- Iteration    147(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.7034: real time      2.7221
       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      2.8266: real time      2.8462

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.2280202E+00  (-0.2004053E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1566272 magnetization 

  free energy =  -0.179506234822E+04  energy without entropy=  -0.179506048243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0619
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2350: real time      0.2364
  RMM-DIIS:  cpu time      1.0374: real time      1.0441
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4555: real time      1.4653

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1650346E-02  (-0.1730649E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1576228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6606
  0.6606

  free energy =  -0.179506399856E+04  energy without entropy=  -0.179506206008E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      1.2410: real time      1.2490
    ORTHCH:  cpu time      0.0557: real time      0.0559
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0494: real time      0.0498
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6513: real time      1.6618

 eigenvalue-minimisations  :  1724
 total energy-change (2. order) :-0.3116291E-03  (-0.3283160E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1581060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8196
  0.8196  0.8196

  free energy =  -0.179506431019E+04  energy without entropy=  -0.179506239012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2261: real time      0.2277
  RMM-DIIS:  cpu time      0.7732: real time      0.7785
    ORTHCH:  cpu time      0.0555: real time      0.0557
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.1263: real time      1.1341

 eigenvalue-minimisations  :  1059
 total energy-change (2. order) :-0.2300047E-04  (-0.4720764E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1581060 magnetization 

  free energy =  -0.179506433319E+04  energy without entropy=  -0.179506245218E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0385: real time      0.0385
    FORNL :  cpu time      0.5816: real time      0.5855
    FORCOR:  cpu time      0.1001: real time      0.1004
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.06433319 eV

  energy  without entropy=    -1795.06245218  energy(sigma->0) =    -1795.06339269
 
 d Force = 0.2300590E+00[ 0.199E+00, 0.262E+00]  d Energy = 0.2299803E+00 0.787E-04
 d Force = 0.4341874E+01[ 0.412E+01, 0.456E+01]  d Ewald  = 0.4341873E+01 0.143E-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     7.632319    1.168108
  FORCE total and by dimension   20.232225    7.396636
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.064333  see above
  kinetic energy EKIN   =         8.898633
  kin. lattice  EKIN_LAT=         0.000000  (temperature  230.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.165701 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.979
    WAVPRE:  cpu time      0.1842: real time      0.2287
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135916.17 KBytes
  max/ min on nodes  :       7037.91       4298.70

    ORTHCH:  cpu time      0.2254: real time      0.2267
     LOOP+:  cpu time      8.3923: real time      8.4955


--------------------------------------- Iteration    148(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.6607: real time      2.6784
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0749: real time      0.0751
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8082: real time      2.8268

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.3056157E+00  (-0.2161673E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1555442 magnetization 

  free energy =  -0.179536992589E+04  energy without entropy=  -0.179536809153E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2621: real time      0.2637
  RMM-DIIS:  cpu time      1.0316: real time      1.0384
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4742: real time      1.4837

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1745837E-02  (-0.1765010E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1569284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6036
  0.6036

  free energy =  -0.179537167172E+04  energy without entropy=  -0.179536985662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2279: real time      0.2299
  RMM-DIIS:  cpu time      1.1767: real time      1.1896
    ORTHCH:  cpu time      0.0553: real time      0.0555
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5828: real time      1.5987

 eigenvalue-minimisations  :  1707
 total energy-change (2. order) :-0.3104875E-03  (-0.3260874E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1576133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6678
  0.6678  0.6678

  free energy =  -0.179537198221E+04  energy without entropy=  -0.179537019260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      0.7639: real time      0.7692
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1199: real time      1.1275

 eigenvalue-minimisations  :  1058
 total energy-change (2. order) :-0.3567474E-04  (-0.4858862E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1576133 magnetization 

  free energy =  -0.179537201789E+04  energy without entropy=  -0.179537025202E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0499
    FORLOC:  cpu time      0.0395: real time      0.0396
    FORNL :  cpu time      0.5836: real time      0.5866
    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  =     -1795.37201789 eV

  energy  without entropy=    -1795.37025202  energy(sigma->0) =    -1795.37113496
 
 d Force = 0.3077851E+00[ 0.273E+00, 0.343E+00]  d Energy = 0.3076847E+00 0.100E-03
 d Force = 0.4641521E+01[ 0.440E+01, 0.488E+01]  d Ewald  = 0.4641501E+01 0.192E-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     7.517610    1.139692
  FORCE total and by dimension   19.740052    7.368750
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.372018  see above
  kinetic energy EKIN   =         9.205221
  kin. lattice  EKIN_LAT=         0.000000  (temperature  238.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.166797 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.963 BETA=-0.969
    WAVPRE:  cpu time      0.1866: real time      0.2084
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135916.95 KBytes
  max/ min on nodes  :       7038.18       4300.23

    ORTHCH:  cpu time      0.2228: real time      0.2240
     LOOP+:  cpu time      8.3207: real time      8.4027


--------------------------------------- Iteration    149(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.6728: real time      2.7062
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8067: real time      2.8411

 eigenvalue-minimisations  :  2484
 total energy-change (2. order) :-0.3638817E+00  (-0.1964103E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1541217 magnetization 

  free energy =  -0.179573586394E+04  energy without entropy=  -0.179573427467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0645: real time      0.0664
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2716: real time      0.2746
  RMM-DIIS:  cpu time      1.1636: real time      1.1725
    ORTHCH:  cpu time      0.0585: real time      0.0587
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6341: real time      1.6484

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1911466E-02  (-0.1950437E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1552860 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5774
  0.5774

  free energy =  -0.179573777541E+04  energy without entropy=  -0.179573620421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0808: real time      0.0820
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.3165: real time      0.3182
  RMM-DIIS:  cpu time      1.1945: real time      1.2037
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7132: real time      1.7259

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.3573209E-03  (-0.3758079E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1559600 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6995
  0.6995  0.6995

  free energy =  -0.179573813273E+04  energy without entropy=  -0.179573658085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      0.7885: real time      0.7941
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1456: real time      1.1535

 eigenvalue-minimisations  :  1084
 total energy-change (2. order) :-0.3363240E-04  (-0.5366614E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1559600 magnetization 

  free energy =  -0.179573816636E+04  energy without entropy=  -0.179573663564E+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      0.5806: real time      0.5845
    FORCOR:  cpu time      0.1011: real time      0.1014
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.73816636 eV

  energy  without entropy=    -1795.73663564  energy(sigma->0) =    -1795.73740100
 
 d Force = 0.3663265E+00[ 0.325E+00, 0.407E+00]  d Energy = 0.3661485E+00 0.178E-03
 d Force = 0.4814764E+01[ 0.454E+01, 0.509E+01]  d Ewald  = 0.4814705E+01 0.595E-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     7.109332    1.099407
  FORCE total and by dimension   19.042291    7.024658
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.738166  see above
  kinetic energy EKIN   =         9.569930
  kin. lattice  EKIN_LAT=         0.000000  (temperature  247.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.168237 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.953 BETA=-0.960
    WAVPRE:  cpu time      0.1935: real time      0.1996
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135918.29 KBytes
  max/ min on nodes  :       7038.25       4301.01

    ORTHCH:  cpu time      0.2234: real time      0.2260
     LOOP+:  cpu time      8.6410: real time      8.7287


--------------------------------------- Iteration    150(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.5571: real time      2.5747
       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      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.6812: real time      2.6996

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.3962039E+00  (-0.2582390E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1506789 magnetization 

  free energy =  -0.179613433665E+04  energy without entropy=  -0.179613304442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2730: real time      0.2748
  RMM-DIIS:  cpu time      1.0628: real time      1.0697
    ORTHCH:  cpu time      0.0565: real time      0.0568
       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      1.5167: real time      1.5263

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2239367E-02  (-0.2291710E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1529788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5769
  0.5769

  free energy =  -0.179613657602E+04  energy without entropy=  -0.179613526563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0940
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2206: real time      0.2219
  RMM-DIIS:  cpu time      1.1824: real time      1.1921
    ORTHCH:  cpu time      0.0571: real time      0.0574
       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      1.6178: real time      1.6299

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3879385E-03  (-0.4089623E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1541248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7311
  0.7311  0.7311

  free energy =  -0.179613696396E+04  energy without entropy=  -0.179613567072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2239: real time      0.2255
  RMM-DIIS:  cpu time      0.7934: real time      0.7987
    ORTHCH:  cpu time      0.0563: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1444: real time      1.1524

 eigenvalue-minimisations  :  1119
 total energy-change (2. order) :-0.2934871E-04  (-0.5466213E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1541248 magnetization 

  free energy =  -0.179613699330E+04  energy without entropy=  -0.179613571930E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5823: real time      0.5862
    FORCOR:  cpu time      0.1007: real time      0.1010
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.13699330 eV

  energy  without entropy=    -1796.13571930  energy(sigma->0) =    -1796.13635630
 
 d Force = 0.3989377E+00[ 0.351E+00, 0.447E+00]  d Energy = 0.3988269E+00 0.111E-03
 d Force = 0.4840888E+01[ 0.453E+01, 0.515E+01]  d Ewald  = 0.4840739E+01 0.150E-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     6.433247    1.051348
  FORCE total and by dimension   18.209888    6.398234
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.136993  see above
  kinetic energy EKIN   =         9.967038
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169955 eV

  maximum distance moved by ions :      0.23E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   230.824
 mean temperature <T/S>/<1/S>  :   230.824

 Prediction of Wavefunctions ALPHA= 1.946 BETA=-0.953
    WAVPRE:  cpu time      0.1908: real time      0.2590
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135932.15 KBytes
  max/ min on nodes  :       7039.46       4304.12

    ORTHCH:  cpu time      0.2231: real time      0.2243
     LOOP+:  cpu time      8.2988: real time      8.4255


--------------------------------------- Iteration    151(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.2084: real time      3.2340
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.3326: real time      3.3590

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.3993090E+00  (-0.2997781E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1485282 magnetization 

  free energy =  -0.179653627292E+04  energy without entropy=  -0.179653519733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0964: real time      0.0980
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2248: real time      0.2262
  RMM-DIIS:  cpu time      1.0273: real time      1.0342
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4685: real time      1.4789

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2662949E-02  (-0.2714787E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1504486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5932
  0.5932

  free energy =  -0.179653893587E+04  energy without entropy=  -0.179653785879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2248: real time      0.2262
  RMM-DIIS:  cpu time      1.1769: real time      1.1857
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5796: real time      1.5908

 eigenvalue-minimisations  :  1739
 total energy-change (2. order) :-0.4739874E-03  (-0.4977540E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1514087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7157
  0.7157  0.7157

  free energy =  -0.179653940986E+04  energy without entropy=  -0.179653834240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2254: real time      0.2269
  RMM-DIIS:  cpu time      0.8435: real time      0.8495
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1966: real time      1.2048

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.4446304E-04  (-0.7005649E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1514087 magnetization 

  free energy =  -0.179653945432E+04  energy without entropy=  -0.179653839845E+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      0.5793: real time      0.5827
    FORCOR:  cpu time      0.1131: real time      0.1135
    FORHAR:  cpu time      0.0751: real time      0.0753
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.53945432 eV

  energy  without entropy=    -1796.53839845  energy(sigma->0) =    -1796.53892639
 
 d Force = 0.4025972E+00[ 0.347E+00, 0.458E+00]  d Energy = 0.4024610E+00 0.136E-03
 d Force = 0.4714364E+01[ 0.437E+01, 0.505E+01]  d Ewald  = 0.4714073E+01 0.291E-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     5.633139    1.001408
  FORCE total and by dimension   17.344896    5.548316
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.539454  see above
  kinetic energy EKIN   =        10.367851
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171604 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.944 BETA=-0.952
    WAVPRE:  cpu time      0.1928: real time      0.1988
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135922.97 KBytes
  max/ min on nodes  :       7039.20       4306.26

    ORTHCH:  cpu time      0.2235: real time      0.2255
     LOOP+:  cpu time      8.9565: real time      9.0311


--------------------------------------- Iteration    152(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.6335: real time      2.6641
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.7586: real time      2.7902

 eigenvalue-minimisations  :  2484
 total energy-change (2. order) :-0.3752112E+00  (-0.2816169E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1455622 magnetization 

  free energy =  -0.179691462106E+04  energy without entropy=  -0.179691371565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      1.0213: real time      1.0283
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4301: real time      1.4398

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2815375E-02  (-0.2849626E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1481051 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5408
  0.5408

  free energy =  -0.179691743643E+04  energy without entropy=  -0.179691651710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2262: real time      0.2275
  RMM-DIIS:  cpu time      1.1732: real time      1.1814
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5790: real time      1.5898

 eigenvalue-minimisations  :  1726
 total energy-change (2. order) :-0.4378514E-03  (-0.4687656E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1492799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6515
  0.6515  0.6515

  free energy =  -0.179691787428E+04  energy without entropy=  -0.179691696447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2269: real time      0.2283
  RMM-DIIS:  cpu time      0.8495: real time      0.8552
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2029: real time      1.2108

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.4385382E-04  (-0.6868133E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1492799 magnetization 

  free energy =  -0.179691791814E+04  energy without entropy=  -0.179691701791E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6356: real time      0.6481
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.91791814 eV

  energy  without entropy=    -1796.91701791  energy(sigma->0) =    -1796.91746802
 
 d Force = 0.3786271E+00[ 0.317E+00, 0.440E+00]  d Energy = 0.3784638E+00 0.163E-03
 d Force = 0.4445732E+01[ 0.408E+01, 0.481E+01]  d Ewald  = 0.4445260E+01 0.472E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0735: 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     4.859527    0.955968
  FORCE total and by dimension   16.557848    4.639175
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.917918  see above
  kinetic energy EKIN   =        10.744971
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.172947 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.950 BETA=-0.959
    WAVPRE:  cpu time      0.1846: real time      0.2132
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135923.11 KBytes
  max/ min on nodes  :       7039.87       4308.99

    ORTHCH:  cpu time      0.2619: real time      0.2632
     LOOP+:  cpu time      8.3926: real time      8.5064


--------------------------------------- Iteration    153(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.5107: real time      2.5285
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.6350: real time      2.6537

 eigenvalue-minimisations  :  2460
 total energy-change (2. order) :-0.3282498E+00  (-0.3134763E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1445981 magnetization 

  free energy =  -0.179724612409E+04  energy without entropy=  -0.179724532488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.0211: real time      1.0281
    ORTHCH:  cpu time      0.0567: real time      0.0570
       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      1.4297: real time      1.4392

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3025293E-02  (-0.3051420E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1462099 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4605
  0.4605

  free energy =  -0.179724914938E+04  energy without entropy=  -0.179724834874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2272: real time      0.2285
  RMM-DIIS:  cpu time      1.1663: real time      1.1745
    ORTHCH:  cpu time      0.0563: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5753: real time      1.5862

 eigenvalue-minimisations  :  1727
 total energy-change (2. order) :-0.4704356E-03  (-0.5039828E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1469381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6332
  0.6332  0.6332

  free energy =  -0.179724961982E+04  energy without entropy=  -0.179724882391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0946: real time      0.0954
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2235: real time      0.2249
  RMM-DIIS:  cpu time      0.8533: real time      0.8596
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2396: real time      1.2484

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.5164492E-04  (-0.7609942E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1469381 magnetization 

  free energy =  -0.179724967146E+04  energy without entropy=  -0.179724888024E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0788: real time      0.0791
    FORLOC:  cpu time      0.0397: real time      0.0398
    FORNL :  cpu time      0.5807: real time      0.5843
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.24967146 eV

  energy  without entropy=    -1797.24888024  energy(sigma->0) =    -1797.24927585
 
 d Force = 0.3319845E+00[ 0.266E+00, 0.398E+00]  d Energy = 0.3317533E+00 0.231E-03
 d Force = 0.4059918E+01[ 0.367E+01, 0.445E+01]  d Ewald  = 0.4059248E+01 0.670E-03


--------------------------------------------------------------------------------------------------------


    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     4.088283    0.920473
  FORCE total and by dimension   15.943060    3.843150
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.249671  see above
  kinetic energy EKIN   =        11.075895
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.173776 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.965 BETA=-0.975
    WAVPRE:  cpu time      0.1918: real time      0.1987
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135926.57 KBytes
  max/ min on nodes  :       7038.61       4310.56

    ORTHCH:  cpu time      0.2210: real time      0.2223
     LOOP+:  cpu time      8.2496: real time      8.3166


--------------------------------------- Iteration    154(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.5749: real time      2.5945
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.6991: real time      2.7196

 eigenvalue-minimisations  :  2556
 total energy-change (2. order) :-0.2664438E+00  (-0.3021334E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1421960 magnetization 

  free energy =  -0.179751606357E+04  energy without entropy=  -0.179751535491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2296: real time      0.2316
  RMM-DIIS:  cpu time      1.0278: real time      1.0353
    ORTHCH:  cpu time      0.0574: real time      0.0578
       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      1.4400: real time      1.4506

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3149479E-02  (-0.3192695E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1441024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4811
  0.4811

  free energy =  -0.179751921305E+04  energy without entropy=  -0.179751848810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2288: real time      0.2304
  RMM-DIIS:  cpu time      1.1782: real time      1.1877
    ORTHCH:  cpu time      0.0620: real time      0.0623
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0720: real time      0.0724
    MIXING:  cpu time      0.0093: real time      0.0093
    --------------------------------------------
      LOOP:  cpu time      1.6218: real time      1.6341

 eigenvalue-minimisations  :  1745
 total energy-change (2. order) :-0.4984069E-03  (-0.5343404E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1449143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7816
  0.7816  0.7816

  free energy =  -0.179751971146E+04  energy without entropy=  -0.179751899019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0884: real time      0.0890
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2260: real time      0.2274
  RMM-DIIS:  cpu time      0.8794: real time      0.8864
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2626: real time      1.2718

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.5044942E-04  (-0.8236736E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1449143 magnetization 

  free energy =  -0.179751976191E+04  energy without entropy=  -0.179751904944E+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      0.5820: real time      0.5853
    FORCOR:  cpu time      0.1005: real time      0.1009
    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  =     -1797.51976191 eV

  energy  without entropy=    -1797.51904944  energy(sigma->0) =    -1797.51940567
 
 d Force = 0.2702935E+00[ 0.202E+00, 0.338E+00]  d Energy = 0.2700904E+00 0.203E-03
 d Force = 0.3592052E+01[ 0.319E+01, 0.399E+01]  d Ewald  = 0.3591208E+01 0.845E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0749: 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     3.471007    0.898558
  FORCE total and by dimension   15.563479    3.245123
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.519762  see above
  kinetic energy EKIN   =        11.345654
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.174108 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.996
    WAVPRE:  cpu time      0.1844: real time      0.2258
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135911.97 KBytes
  max/ min on nodes  :       7035.75       4310.53

    ORTHCH:  cpu time      0.2260: real time      0.2273
     LOOP+:  cpu time      8.3595: real time      8.4643


--------------------------------------- Iteration    155(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.6904: real time      2.7089
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8148: real time      2.8342

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1982558E+00  (-0.4253307E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1409700 magnetization 

  free energy =  -0.179771796729E+04  energy without entropy=  -0.179771732593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2667: real time      0.2684
  RMM-DIIS:  cpu time      1.0253: real time      1.0323
    ORTHCH:  cpu time      0.0557: real time      0.0559
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4727: real time      1.4824

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3536768E-02  (-0.3663600E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1423383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6807
  0.6807

  free energy =  -0.179772150405E+04  energy without entropy=  -0.179772084712E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2255: real time      0.2275
  RMM-DIIS:  cpu time      1.1598: real time      1.1709
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5650: real time      1.5791

 eigenvalue-minimisations  :  1725
 total energy-change (2. order) :-0.5387412E-03  (-0.5717459E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1428318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9055
  0.9055  0.9055

  free energy =  -0.179772204279E+04  energy without entropy=  -0.179772138922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2265: real time      0.2281
  RMM-DIIS:  cpu time      0.9073: real time      0.9135
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2623: real time      1.2708

 eigenvalue-minimisations  :  1259
 total energy-change (2. order) :-0.6791723E-04  (-0.9511073E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1428318 magnetization 

  free energy =  -0.179772211071E+04  energy without entropy=  -0.179772146161E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0385: real time      0.0387
    FORNL :  cpu time      0.5813: real time      0.5845
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.72211071 eV

  energy  without entropy=    -1797.72146161  energy(sigma->0) =    -1797.72178616
 
 d Force = 0.2025345E+00[ 0.135E+00, 0.270E+00]  d Energy = 0.2023488E+00 0.186E-03
 d Force = 0.3082287E+01[ 0.268E+01, 0.349E+01]  d Ewald  = 0.3081309E+01 0.979E-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     3.360077    0.891306
  FORCE total and by dimension   15.437869    3.038689
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.722111  see above
  kinetic energy EKIN   =        11.548183
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.173927 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.019
    WAVPRE:  cpu time      0.1941: real time      0.2001
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135913.43 KBytes
  max/ min on nodes  :       7033.73       4311.82

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.4570: real time      8.5498


--------------------------------------- Iteration    156(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7039: real time      2.7224
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8291: real time      2.8485

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.1326276E+00  (-0.4421196E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1406205 magnetization 

  free energy =  -0.179785467037E+04  energy without entropy=  -0.179785408700E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2282: real time      0.2295
  RMM-DIIS:  cpu time      1.0968: real time      1.1071
    ORTHCH:  cpu time      0.0556: real time      0.0558
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0505: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5060: real time      1.5192

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3643295E-02  (-0.3709944E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1409871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7398
  0.7398

  free energy =  -0.179785831367E+04  energy without entropy=  -0.179785773970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2859: real time      0.2874
  RMM-DIIS:  cpu time      1.1593: real time      1.1715
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0498: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6243: real time      1.6396

 eigenvalue-minimisations  :  1713
 total energy-change (2. order) :-0.4945337E-03  (-0.5274357E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1410422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7712
  0.7712  0.7712

  free energy =  -0.179785880820E+04  energy without entropy=  -0.179785823105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0799
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2246: real time      0.2260
  RMM-DIIS:  cpu time      0.8889: real time      0.8952
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2426: real time      1.2710

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) :-0.7675556E-04  (-0.9117621E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1410422 magnetization 

  free energy =  -0.179785888496E+04  energy without entropy=  -0.179785830098E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0520
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5846: real time      0.5887
    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  =     -1797.85888496 eV

  energy  without entropy=    -1797.85830098  energy(sigma->0) =    -1797.85859297
 
 d Force = 0.1370761E+00[ 0.713E-01, 0.203E+00]  d Energy = 0.1367742E+00 0.302E-03
 d Force = 0.2570563E+01[ 0.218E+01, 0.296E+01]  d Ewald  = 0.2569517E+01 0.105E-02


--------------------------------------------------------------------------------------------------------


    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     3.266798    0.897099
  FORCE total and by dimension   15.538210    3.240807
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.858885  see above
  kinetic energy EKIN   =        11.685715
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.173170 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 2.028 BETA=-1.037
    WAVPRE:  cpu time      0.1926: real time      0.1993
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135914.71 KBytes
  max/ min on nodes  :       7032.80       4312.84

    ORTHCH:  cpu time      0.2240: real time      0.2252
     LOOP+:  cpu time      8.5502: real time      8.6447


--------------------------------------- Iteration    157(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.6421: real time      2.6600
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.7657: real time      2.7845

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.7664658E-01  (-0.4256070E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1400025 magnetization 

  free energy =  -0.179793545478E+04  energy without entropy=  -0.179793494391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2630: real time      0.2646
  RMM-DIIS:  cpu time      1.0207: real time      1.0276
    ORTHCH:  cpu time      0.0566: 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      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4662: real time      1.4757

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3639288E-02  (-0.3675170E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1394803 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5959
  0.5959

  free energy =  -0.179793909407E+04  energy without entropy=  -0.179793859605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2255: real time      0.2272
  RMM-DIIS:  cpu time      1.1558: real time      1.1636
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5606: real time      1.5710

 eigenvalue-minimisations  :  1709
 total energy-change (2. order) :-0.5193209E-03  (-0.5566350E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1391626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5583
  0.5583  0.5583

  free energy =  -0.179793961339E+04  energy without entropy=  -0.179793911217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0856: real time      0.0863
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2248: real time      0.2262
  RMM-DIIS:  cpu time      0.8847: real time      0.8909
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2640: real time      1.2725

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.7911433E-04  (-0.9346294E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1391626 magnetization 

  free energy =  -0.179793969250E+04  energy without entropy=  -0.179793918404E+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      0.5800: real time      0.5841
    FORCOR:  cpu time      0.1003: real time      0.1007
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.93969250 eV

  energy  without entropy=    -1797.93918404  energy(sigma->0) =    -1797.93943827
 
 d Force = 0.8100528E-01[ 0.189E-01, 0.143E+00]  d Energy = 0.8080755E-01 0.198E-03
 d Force = 0.2091775E+01[ 0.171E+01, 0.247E+01]  d Ewald  = 0.2090740E+01 0.104E-02


--------------------------------------------------------------------------------------------------------


    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     3.977166    0.912568
  FORCE total and by dimension   15.806144    3.953851
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.939693  see above
  kinetic energy EKIN   =        11.767519
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.172174 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 2.038 BETA=-1.047
    WAVPRE:  cpu time      0.1945: real time      0.2005
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135915.63 KBytes
  max/ min on nodes  :       7030.80       4314.47

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      8.3982: real time      8.4645


--------------------------------------- Iteration    158(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7744: real time      2.7971
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8966: real time      2.9203

 eigenvalue-minimisations  :  2604
 total energy-change (2. order) :-0.3559472E-01  (-0.3556797E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1379584 magnetization 

  free energy =  -0.179797520810E+04  energy without entropy=  -0.179797478843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0622
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      1.0228: real time      1.0297
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4345: real time      1.4441

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3391555E-02  (-0.3408376E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1376743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2801
  0.2801

  free energy =  -0.179797859966E+04  energy without entropy=  -0.179797817369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0840: real time      0.0859
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2227: real time      0.2241
  RMM-DIIS:  cpu time      1.1768: real time      1.1851
    ORTHCH:  cpu time      0.0556: real time      0.0558
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6042: real time      1.6162

 eigenvalue-minimisations  :  1729
 total energy-change (2. order) :-0.4940100E-03  (-0.5258169E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1372990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3818
  0.3818  0.3818

  free energy =  -0.179797909367E+04  energy without entropy=  -0.179797866636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2265: real time      0.2280
  RMM-DIIS:  cpu time      0.8685: real time      0.8746
    ORTHCH:  cpu time      0.0564: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2232: real time      1.2319

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.6447277E-04  (-0.8304714E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1372990 magnetization 

  free energy =  -0.179797915814E+04  energy without entropy=  -0.179797872695E+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      0.6505: real time      0.6539
    FORCOR:  cpu time      0.1000: real time      0.1004
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.97915814 eV

  energy  without entropy=    -1797.97872695  energy(sigma->0) =    -1797.97894254
 
 d Force = 0.3946560E-01[-0.182E-01, 0.971E-01]  d Energy = 0.3946564E-01-0.410E-07
 d Force = 0.1672529E+01[ 0.132E+01, 0.203E+01]  d Ewald  = 0.1671574E+01 0.956E-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     4.726943    0.933282
  FORCE total and by dimension   16.164919    4.587014
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.979158  see above
  kinetic energy EKIN   =        11.807973
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171185 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.039 BETA=-1.047
    WAVPRE:  cpu time      0.1904: real time      0.1990
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135916.27 KBytes
  max/ min on nodes  :       7031.14       4317.25

    ORTHCH:  cpu time      0.2595: real time      0.2610
     LOOP+:  cpu time      8.6014: real time      8.6744


--------------------------------------- Iteration    159(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.6679: real time      2.6886
       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      2.7918: real time      2.8134

 eigenvalue-minimisations  :  2508
 total energy-change (2. order) :-0.1074676E-01  (-0.4298946E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1365465 magnetization 

  free energy =  -0.179798984043E+04  energy without entropy=  -0.179798948934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.0264: real time      1.0331
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4375: real time      1.4466

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3552568E-02  (-0.3587221E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1356836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0178
  0.0178

  free energy =  -0.179799339300E+04  energy without entropy=  -0.179799305755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      1.1898: real time      1.2037
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5963: real time      1.6126

 eigenvalue-minimisations  :  1751
 total energy-change (2. order) :-0.6004370E-03  (-0.6146443E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1348826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2153
  0.2153  0.2153

  free energy =  -0.179799399344E+04  energy without entropy=  -0.179799365781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      0.8959: real time      0.9021
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2534: real time      1.2619

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.6277591E-04  (-0.9861926E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1348826 magnetization 

  free energy =  -0.179799405621E+04  energy without entropy=  -0.179799370685E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0497
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6161: real time      0.6257
    FORCOR:  cpu time      0.1167: real time      0.1171
    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  =     -1797.99405621 eV

  energy  without entropy=    -1797.99370685  energy(sigma->0) =    -1797.99388153
 
 d Force = 0.1472279E-01[-0.385E-01, 0.679E-01]  d Energy = 0.1489807E-01-0.175E-03
 d Force = 0.1328701E+01[ 0.994E+00, 0.166E+01]  d Ewald  = 0.1327891E+01 0.810E-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     5.369907    0.954439
  FORCE total and by dimension   16.531376    5.088953
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.994056  see above
  kinetic energy EKIN   =        11.823703
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170353 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.032 BETA=-1.039
    WAVPRE:  cpu time      0.1838: real time      0.2205
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135920.60 KBytes
  max/ min on nodes  :       7028.29       4320.06

    ORTHCH:  cpu time      0.2211: real time      0.2223
     LOOP+:  cpu time      8.4596: real time      8.5674


--------------------------------------- Iteration    160(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.6005: real time      2.6187
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.7235: real time      2.7425

 eigenvalue-minimisations  :  2508
 total energy-change (2. order) :-0.2338207E-02  (-0.5885738E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1326026 magnetization 

  free energy =  -0.179799633164E+04  energy without entropy=  -0.179799608609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0657
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2297: real time      0.2310
  RMM-DIIS:  cpu time      1.0193: real time      1.0264
    ORTHCH:  cpu time      0.0566: real time      0.0569
       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      1.4289: real time      1.4449

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3740147E-02  (-0.3775740E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1328005 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6122
  0.6122

  free energy =  -0.179800007179E+04  energy without entropy=  -0.179799981717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.1601: real time      1.1685
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5706: real time      1.5816

 eigenvalue-minimisations  :  1709
 total energy-change (2. order) :-0.7253252E-03  (-0.6324119E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1319389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8590
  0.8590  0.8590

  free energy =  -0.179800079712E+04  energy without entropy=  -0.179800054510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      0.9379: real time      0.9445
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.3459: real time      1.3549

 eigenvalue-minimisations  :  1351
 total energy-change (2. order) :-0.3850106E-04  (-0.1042972E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1318524 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2394
  2.1966  1.0763  0.4454

  free energy =  -0.179800083562E+04  energy without entropy=  -0.179800058688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0865: real time      0.0870
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2591: real time      0.2607
  RMM-DIIS:  cpu time      0.9127: real time      0.9240
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3783: real time      1.3923

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) : 0.1717494E-03  (-0.5455013E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1323211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0108
  2.1739  1.1264  0.3716  0.3716

  free energy =  -0.179800066387E+04  energy without entropy=  -0.179800041489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2240: real time      0.2254
  RMM-DIIS:  cpu time      0.6743: real time      0.6791
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0264: real time      1.0333

 eigenvalue-minimisations  :   934
 total energy-change (2. order) : 0.1505068E-05  (-0.1360180E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1323211 magnetization 

  free energy =  -0.179800066236E+04  energy without entropy=  -0.179800041139E+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      0.5828: real time      0.5861
    FORCOR:  cpu time      0.1005: real time      0.1008
    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  =     -1798.00066236 eV

  energy  without entropy=    -1798.00041139  energy(sigma->0) =    -1798.00053688
 
 d Force = 0.6337972E-02[-0.430E-01, 0.557E-01]  d Energy = 0.6606150E-02-0.268E-03
 d Force = 0.1064709E+01[ 0.753E+00, 0.138E+01]  d Ewald  = 0.1064090E+01 0.620E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.818712    0.971903
  FORCE total and by dimension   16.833852    5.409911
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.000662  see above
  kinetic energy EKIN   =        11.830911
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169751 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   294.958
 mean temperature <T/S>/<1/S>  :   294.958

 Prediction of Wavefunctions ALPHA= 2.019 BETA=-1.026
    WAVPRE:  cpu time      0.1943: real time      0.2378
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135920.88 KBytes
  max/ min on nodes  :       7027.84       4324.16

    ORTHCH:  cpu time      0.2246: real time      0.2258
     LOOP+:  cpu time     10.8175: real time     10.9470


--------------------------------------- Iteration    161(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.6623: real time      2.6812
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.7862: real time      2.8059

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.8292114E-02  (-0.4325063E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1318127 magnetization 

  free energy =  -0.179800895598E+04  energy without entropy=  -0.179800878765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      1.6097: real time      1.6216
    ORTHCH:  cpu time      0.0825: real time      0.0829
       DOS:  cpu time      0.0071: real time      0.0071
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0540: real time      2.0684

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2720766E-02  (-0.3226149E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1303877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4125
  1.4125

  free energy =  -0.179801167675E+04  energy without entropy=  -0.179801151504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2239: real time      0.2252
  RMM-DIIS:  cpu time      1.1728: real time      1.1811
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5764: real time      1.5869

 eigenvalue-minimisations  :  1726
 total energy-change (2. order) :-0.5467948E-03  (-0.5981381E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1296735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5513
  1.0018  2.1008

  free energy =  -0.179801222354E+04  energy without entropy=  -0.179801205526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2253: real time      0.2268
  RMM-DIIS:  cpu time      0.9028: real time      0.9095
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2571: real time      1.2663

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) :-0.7364410E-04  (-0.8297828E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1296735 magnetization 

  free energy =  -0.179801229719E+04  energy without entropy=  -0.179801211926E+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      0.5794: real time      0.5884
    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  =     -1798.01229719 eV

  energy  without entropy=    -1798.01211926  energy(sigma->0) =    -1798.01220823
 
 d Force = 0.1154415E-01[-0.350E-01, 0.581E-01]  d Energy = 0.1163482E-01-0.907E-04
 d Force = 0.8751919E+00[ 0.583E+00, 0.117E+01]  d Ewald  = 0.8747819E+00 0.410E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: 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     6.032550    0.983195
  FORCE total and by dimension   17.029438    5.515272
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.012297  see above
  kinetic energy EKIN   =        11.843069
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169228 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.010
    WAVPRE:  cpu time      0.1842: real time      0.2126
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135924.61 KBytes
  max/ min on nodes  :       7026.75       4326.84

    ORTHCH:  cpu time      0.2241: real time      0.2253
     LOOP+:  cpu time      9.0034: real time      9.1105


--------------------------------------- Iteration    162(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0829: real time      0.0836
    SETDIJ:  cpu time      0.0152: real time      0.0153
     EDDAV:  cpu time      2.7721: real time      2.7942
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9220: real time      2.9451

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.2204473E-01  (-0.4381078E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1262386 magnetization 

  free energy =  -0.179803426827E+04  energy without entropy=  -0.179803416154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.0190: real time      1.0260
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4301: real time      1.4397

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2515236E-02  (-0.3105778E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1260381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8026
  0.8026

  free energy =  -0.179803678351E+04  energy without entropy=  -0.179803667993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      1.1668: real time      1.1779
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5740: real time      1.5875

 eigenvalue-minimisations  :  1735
 total energy-change (2. order) :-0.4683463E-03  (-0.5483892E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1259349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2375
  1.2375  1.2375

  free energy =  -0.179803725185E+04  energy without entropy=  -0.179803714628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      1.1131: real time      1.1205
    ORTHCH:  cpu time      0.0676: real time      0.0679
       DOS:  cpu time      0.0201: real time      0.0202
    --------------------------------------------
      LOOP:  cpu time      1.4987: real time      1.5084

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.1629027E-04  (-0.9927722E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1259349 magnetization 

  free energy =  -0.179803726814E+04  energy without entropy=  -0.179803715879E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.5037: real time      0.5055
    FORLOC:  cpu time      0.0457: real time      0.0458
    FORNL :  cpu time      1.3119: real time      1.3186
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1798.03726814 eV

  energy  without entropy=    -1798.03715879  energy(sigma->0) =    -1798.03721347
 
 d Force = 0.2486631E-01[-0.213E-01, 0.710E-01]  d Energy = 0.2497096E-01-0.105E-03
 d Force = 0.7469366E+00[ 0.469E+00, 0.102E+01]  d Ewald  = 0.7467200E+00 0.217E-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     6.002390    0.987626
  FORCE total and by dimension   17.106186    5.390461
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.037268  see above
  kinetic energy EKIN   =        11.868264
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169005 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.994
    WAVPRE:  cpu time      0.1925: real time      0.2001
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135932.60 KBytes
  max/ min on nodes  :       7027.28       4329.63

    ORTHCH:  cpu time      0.2253: real time      0.2266
     LOOP+:  cpu time      9.9586: real time     10.0374


--------------------------------------- Iteration    163(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0694: real time      0.0699
    SETDIJ:  cpu time      0.0140: real time      0.0141
     EDDAV:  cpu time      2.9024: real time      2.9227
       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      3.0397: real time      3.0609

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.3848213E-01  (-0.2796013E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1222800 magnetization 

  free energy =  -0.179807573399E+04  energy without entropy=  -0.179807567062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0614
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2320: real time      0.2334
  RMM-DIIS:  cpu time      1.0222: real time      1.0290
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4367: real time      1.4470

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2124842E-02  (-0.2372455E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1217287 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4524
  0.4524

  free energy =  -0.179807785883E+04  energy without entropy=  -0.179807780141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2265: real time      0.2279
  RMM-DIIS:  cpu time      1.1880: real time      1.1962
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5939: real time      1.6046

 eigenvalue-minimisations  :  1753
 total energy-change (2. order) :-0.4125852E-03  (-0.4171492E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1214363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0025
  1.0025  1.0025

  free energy =  -0.179807827142E+04  energy without entropy=  -0.179807821420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      0.9147: real time      0.9209
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2712: real time      1.2796

 eigenvalue-minimisations  :  1267
 total energy-change (2. order) :-0.2494208E-04  (-0.7304424E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1214363 magnetization 

  free energy =  -0.179807829636E+04  energy without entropy=  -0.179807823635E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5814: real time      0.5847
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1798.07829636 eV

  energy  without entropy=    -1798.07823635  energy(sigma->0) =    -1798.07826635
 
 d Force = 0.4075265E-01[-0.587E-02, 0.874E-01]  d Energy = 0.4102821E-01-0.276E-03
 d Force = 0.6635311E+00[ 0.396E+00, 0.931E+00]  d Ewald  = 0.6634669E+00 0.642E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0755


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.731265    0.985538
  FORCE total and by dimension   17.070019    5.029397
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.078296  see above
  kinetic energy EKIN   =        11.909055
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169241 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.980
    WAVPRE:  cpu time      0.1901: real time      0.2028
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135931.11 KBytes
  max/ min on nodes  :       7025.86       4330.68

    ORTHCH:  cpu time      0.2219: real time      0.2232
     LOOP+:  cpu time      8.6765: real time      8.7663


--------------------------------------- Iteration    164(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.6296: real time      2.6474
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0514
    MIXING:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.7536: real time      2.7729

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) :-0.5240603E-01  (-0.2269369E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1174361 magnetization 

  free energy =  -0.179813067745E+04  energy without entropy=  -0.179813064922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0824: real time      0.0829
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2245: real time      0.2258
  RMM-DIIS:  cpu time      1.0234: real time      1.0304
    ORTHCH:  cpu time      0.0562: real time      0.0565
       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      1.4516: real time      1.4609

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1931986E-02  (-0.2079521E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1171250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6320
  0.6320

  free energy =  -0.179813260944E+04  energy without entropy=  -0.179813258372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2277: real time      0.2292
  RMM-DIIS:  cpu time      1.2410: real time      1.2506
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0653: real time      0.0655
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6630: real time      1.6752

 eigenvalue-minimisations  :  1759
 total energy-change (2. order) :-0.3858567E-03  (-0.3901050E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1169691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8757
  0.8757  0.8757

  free energy =  -0.179813299529E+04  energy without entropy=  -0.179813296888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      0.8285: real time      0.8344
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1850: real time      1.1932

 eigenvalue-minimisations  :  1138
 total energy-change (2. order) :-0.2899733E-04  (-0.5460446E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1169691 magnetization 

  free energy =  -0.179813302429E+04  energy without entropy=  -0.179813299643E+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      0.5835: real time      0.5870
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.13302429 eV

  energy  without entropy=    -1798.13299643  energy(sigma->0) =    -1798.13301036
 
 d Force = 0.5448807E-01[ 0.587E-02, 0.103E+00]  d Energy = 0.5472793E-01-0.240E-03
 d Force = 0.6082542E+00[ 0.347E+00, 0.870E+00]  d Ewald  = 0.6082784E+00-0.241E-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     5.258839    0.979325
  FORCE total and by dimension   16.962409    4.452425
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.133024  see above
  kinetic energy EKIN   =        11.963386
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169639 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.965 BETA=-0.972
    WAVPRE:  cpu time      0.1834: real time      0.2180
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135926.66 KBytes
  max/ min on nodes  :       7023.33       4330.62

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      8.3898: real time      8.4824


--------------------------------------- Iteration    165(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.7033: real time      2.7224
       DOS:  cpu time      0.0152: real time      0.0152
    CHARGE:  cpu time      0.0641: real time      0.0644
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8542: real time      2.8744

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.6047334E-01  (-0.2919188E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1115580 magnetization 

  free energy =  -0.179819346864E+04  energy without entropy=  -0.179819345782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0861: real time      0.0866
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2257: real time      0.2272
  RMM-DIIS:  cpu time      1.0599: real time      1.0671
    ORTHCH:  cpu time      0.0558: real time      0.0566
       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      1.4912: real time      1.5017

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2003188E-02  (-0.2056342E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1118559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7016
  0.7016

  free energy =  -0.179819547182E+04  energy without entropy=  -0.179819546086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      1.1753: real time      1.1838
    ORTHCH:  cpu time      0.0555: real time      0.0557
       DOS:  cpu time      0.0042: real time      0.0042
    CHARGE:  cpu time      0.0734: real time      0.0737
    MIXING:  cpu time      0.0068: real time      0.0068
    --------------------------------------------
      LOOP:  cpu time      1.6138: real time      1.6248

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.3387142E-03  (-0.3519564E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1118678 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9023
  0.9023  0.9023

  free energy =  -0.179819581054E+04  energy without entropy=  -0.179819579937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0640: real time      0.0665
    SETDIJ:  cpu time      0.0132: real time      0.0134
    EDDIAG:  cpu time      0.2927: real time      0.2952
  RMM-DIIS:  cpu time      0.8284: real time      0.8346
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2554: real time      1.2670

 eigenvalue-minimisations  :  1161
 total energy-change (2. order) :-0.3903489E-04  (-0.5345375E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1118678 magnetization 

  free energy =  -0.179819584957E+04  energy without entropy=  -0.179819583823E+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      0.5810: real time      0.5843
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.19584957 eV

  energy  without entropy=    -1798.19583823  energy(sigma->0) =    -1798.19584390
 
 d Force = 0.6259121E-01[ 0.116E-01, 0.114E+00]  d Energy = 0.6282528E-01-0.234E-03
 d Force = 0.5686920E+00[ 0.310E+00, 0.827E+00]  d Ewald  = 0.5687284E+00-0.364E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: 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     4.859508    0.972537
  FORCE total and by dimension   16.844832    4.540651
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.195850  see above
  kinetic energy EKIN   =        12.025751
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170099 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.964 BETA=-0.971
    WAVPRE:  cpu time      0.1842: real time      0.2110
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135936.24 KBytes
  max/ min on nodes  :       7023.27       4333.33

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.5492: real time      8.6450


--------------------------------------- Iteration    166(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.6851: real time      2.7046
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8096: real time      2.8300

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.6250170E-01  (-0.2185967E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1054464 magnetization 

  free energy =  -0.179825831224E+04  energy without entropy=  -0.179825830835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2905: real time      0.2929
  RMM-DIIS:  cpu time      1.0351: real time      1.0429
    ORTHCH:  cpu time      0.0855: real time      0.0859
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5364: real time      1.5477

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1737326E-02  (-0.1845329E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1062143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8508
  0.8508

  free energy =  -0.179826004956E+04  energy without entropy=  -0.179826004582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2475: real time      0.2514
  RMM-DIIS:  cpu time      1.1826: real time      1.1916
    ORTHCH:  cpu time      0.0564: real time      0.0568
       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      1.6089: real time      1.6228

 eigenvalue-minimisations  :  1750
 total energy-change (2. order) :-0.3285202E-03  (-0.3325860E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1065117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8820
  0.8820  0.8820

  free energy =  -0.179826037808E+04  energy without entropy=  -0.179826037424E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2271: real time      0.2285
  RMM-DIIS:  cpu time      0.8043: real time      0.8097
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1599: real time      1.1674

 eigenvalue-minimisations  :  1126
 total energy-change (2. order) :-0.3496364E-04  (-0.4807809E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1065117 magnetization 

  free energy =  -0.179826041305E+04  energy without entropy=  -0.179826040911E+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      0.5816: real time      0.5852
    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  =     -1798.26041305 eV

  energy  without entropy=    -1798.26040911  energy(sigma->0) =    -1798.26041108
 
 d Force = 0.6433459E-01[ 0.112E-01, 0.118E+00]  d Energy = 0.6456347E-01-0.229E-03
 d Force = 0.5386917E+00[ 0.283E+00, 0.795E+00]  d Ewald  = 0.5386722E+00 0.195E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: 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     5.415110    0.968424
  FORCE total and by dimension   16.773599    4.816325
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.260413  see above
  kinetic energy EKIN   =        12.089906
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170507 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.979
    WAVPRE:  cpu time      0.1927: real time      0.1994
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135939.17 KBytes
  max/ min on nodes  :       7020.98       4335.32

    ORTHCH:  cpu time      0.2251: real time      0.2264
     LOOP+:  cpu time      8.4571: real time      8.5380


--------------------------------------- Iteration    167(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8679: real time      2.8887
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9920: real time      3.0137

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.5900486E-01  (-0.1730205E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1002918 magnetization 

  free energy =  -0.179831938294E+04  energy without entropy=  -0.179831938175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0939
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2249: real time      0.2264
  RMM-DIIS:  cpu time      1.0215: real time      1.0285
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4610: real time      1.4706

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1747091E-02  (-0.1812160E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1006622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6003
  0.6003

  free energy =  -0.179832113003E+04  energy without entropy=  -0.179832112890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      1.2063: real time      1.2149
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6135: real time      1.6246

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3861435E-03  (-0.3997001E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1007968 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6466
  0.6466  0.6466

  free energy =  -0.179832151617E+04  energy without entropy=  -0.179832151502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2293: real time      0.2309
  RMM-DIIS:  cpu time      0.7945: real time      0.8006
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1523: real time      1.1609

 eigenvalue-minimisations  :  1113
 total energy-change (2. order) :-0.2841341E-04  (-0.4612390E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1007968 magnetization 

  free energy =  -0.179832154459E+04  energy without entropy=  -0.179832154341E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0384: real time      0.0386
    FORNL :  cpu time      0.5809: real time      0.5843
    FORCOR:  cpu time      0.1005: real time      0.1009
    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  =     -1798.32154459 eV

  energy  without entropy=    -1798.32154341  energy(sigma->0) =    -1798.32154400
 
 d Force = 0.6097477E-01[ 0.631E-02, 0.116E+00]  d Energy = 0.6113154E-01-0.157E-03
 d Force = 0.5186745E+00[ 0.266E+00, 0.771E+00]  d Ewald  = 0.5185423E+00 0.132E-03


--------------------------------------------------------------------------------------------------------


    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     5.991025    0.969264
  FORCE total and by dimension   16.788143    5.064569
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.321545  see above
  kinetic energy EKIN   =        12.150846
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170699 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1858: real time      0.2327
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135934.28 KBytes
  max/ min on nodes  :       7019.34       4334.24

    ORTHCH:  cpu time      0.2249: real time      0.2262
     LOOP+:  cpu time      8.5558: real time      8.6644


--------------------------------------- Iteration    168(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      2.8813: real time      2.9008
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0081: real time      3.0285

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.5353896E-01  (-0.2667057E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0948116 magnetization 

  free energy =  -0.179837505513E+04  energy without entropy=  -0.179837505477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2320: real time      0.2334
  RMM-DIIS:  cpu time      1.0227: real time      1.0299
    ORTHCH:  cpu time      0.0575: real time      0.0577
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4376: real time      1.4472

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1736796E-02  (-0.1770288E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0951975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3301
  0.3301

  free energy =  -0.179837679193E+04  energy without entropy=  -0.179837679158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      1.2041: real time      1.2150
    ORTHCH:  cpu time      0.0556: real time      0.0561
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6115: real time      1.6251

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.3421208E-03  (-0.3485075E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0954544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6085
  0.6085  0.6085

  free energy =  -0.179837713405E+04  energy without entropy=  -0.179837713369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2271: real time      0.2286
  RMM-DIIS:  cpu time      0.8572: real time      0.8629
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2123: real time      1.2203

 eigenvalue-minimisations  :  1148
 total energy-change (2. order) :-0.2338295E-04  (-0.4700450E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0954544 magnetization 

  free energy =  -0.179837715743E+04  energy without entropy=  -0.179837715707E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0506: real time      0.0508
    FORNL :  cpu time      0.5801: real time      0.5836
    FORCOR:  cpu time      0.1008: real time      0.1011
    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  =     -1798.37715743 eV

  energy  without entropy=    -1798.37715707  energy(sigma->0) =    -1798.37715725
 
 d Force = 0.5552752E-01[ 0.546E-03, 0.111E+00]  d Energy = 0.5561284E-01-0.853E-04
 d Force = 0.5139176E+00[ 0.266E+00, 0.761E+00]  d Ewald  = 0.5136552E+00 0.262E-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     6.521237    0.975570
  FORCE total and by dimension   16.897377    5.270463
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.377157  see above
  kinetic energy EKIN   =        12.206507
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170651 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.011
    WAVPRE:  cpu time      0.1834: real time      0.2255
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135928.70 KBytes
  max/ min on nodes  :       7015.58       4335.78

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.6120: real time      8.7150


--------------------------------------- Iteration    169(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7343: real time      2.7535
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.8589: real time      2.8788

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.4982320E-01  (-0.1860564E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0896463 magnetization 

  free energy =  -0.179842695725E+04  energy without entropy=  -0.179842695704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2317: real time      0.2331
  RMM-DIIS:  cpu time      1.9772: real time      1.9864
    ORTHCH:  cpu time      0.0606: real time      0.0609
       DOS:  cpu time      0.0229: real time      0.0229
    CHARGE:  cpu time      0.1368: real time      0.1374
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.5007: real time      2.5128

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1554422E-02  (-0.1727842E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0895311 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6355
  0.6355

  free energy =  -0.179842851167E+04  energy without entropy=  -0.179842851147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2469: real time      0.2483
  RMM-DIIS:  cpu time      2.6873: real time      2.6999
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0489: real time      0.0492
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.1140: real time      3.1290

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3524338E-03  (-0.3677079E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0895624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0961
  1.0961  1.0961

  free energy =  -0.179842886411E+04  energy without entropy=  -0.179842886391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2442: real time      0.2456
  RMM-DIIS:  cpu time      0.8506: real time      0.8565
    ORTHCH:  cpu time      0.0558: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2222: real time      1.2310

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.2183828E-04  (-0.5687522E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0895624 magnetization 

  free energy =  -0.179842888594E+04  energy without entropy=  -0.179842888574E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0498
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5788: real time      0.5821
    FORCOR:  cpu time      0.0999: real time      0.1005
    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  =     -1798.42888594 eV

  energy  without entropy=    -1798.42888574  energy(sigma->0) =    -1798.42888584
 
 d Force = 0.5159705E-01[-0.262E-02, 0.106E+00]  d Energy = 0.5172851E-01-0.131E-03
 d Force = 0.5321016E+00[ 0.292E+00, 0.772E+00]  d Ewald  = 0.5317132E+00 0.388E-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     6.937558    0.985964
  FORCE total and by dimension   17.077390    5.419172
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.428886  see above
  kinetic energy EKIN   =        12.258370
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170516 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.023
    WAVPRE:  cpu time      0.1843: real time      0.2214
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135933.46 KBytes
  max/ min on nodes  :       7014.21       4336.78

    ORTHCH:  cpu time      0.2260: real time      0.2273
     LOOP+:  cpu time     11.0279: real time     11.1317


--------------------------------------- Iteration    170(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.7819: real time      2.8010
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9077: real time      2.9276

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.5018087E-01  (-0.2091723E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0836779 magnetization 

  free energy =  -0.179847904497E+04  energy without entropy=  -0.179847904478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0618
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.0195: real time      1.0268
    ORTHCH:  cpu time      0.0562: real time      0.0565
       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      1.4310: real time      1.4417

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1627306E-02  (-0.1898566E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0840579 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8405
  0.8405

  free energy =  -0.179848067228E+04  energy without entropy=  -0.179848067208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0880: real time      0.0888
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2580: real time      0.2595
  RMM-DIIS:  cpu time      1.2154: real time      1.2241
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0494: real time      0.0498
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6814: real time      1.6930

 eigenvalue-minimisations  :  1761
 total energy-change (2. order) :-0.3477176E-03  (-0.3587738E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0842780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9612
  0.9612  0.9612

  free energy =  -0.179848102000E+04  energy without entropy=  -0.179848101980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      0.8483: real time      0.8548
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2028: real time      1.2115

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.2006967E-04  (-0.5049109E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0842780 magnetization 

  free energy =  -0.179848104007E+04  energy without entropy=  -0.179848103987E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5819: real time      0.5854
    FORCOR:  cpu time      0.1004: 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  =     -1798.48104007 eV

  energy  without entropy=    -1798.48103987  energy(sigma->0) =    -1798.48103997
 
 d Force = 0.5209951E-01[-0.578E-03, 0.105E+00]  d Energy = 0.5215412E-01-0.546E-04
 d Force = 0.5797802E+00[ 0.348E+00, 0.812E+00]  d Ewald  = 0.5792868E+00 0.493E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.183906    0.997645
  FORCE total and by dimension   17.279723    5.494907
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.481040  see above
  kinetic energy EKIN   =        12.310785
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170255 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   312.106
 mean temperature <T/S>/<1/S>  :   312.106

 Prediction of Wavefunctions ALPHA= 2.019 BETA=-1.027
    WAVPRE:  cpu time      0.1916: real time      0.2506
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135933.85 KBytes
  max/ min on nodes  :       7013.14       4339.10

    ORTHCH:  cpu time      0.2222: real time      0.2240
     LOOP+:  cpu time      8.5604: real time      8.6819


--------------------------------------- Iteration    171(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8343: real time      2.8535
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9595: real time      2.9796

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.5670426E-01  (-0.2475882E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0783055 magnetization 

  free energy =  -0.179853772426E+04  energy without entropy=  -0.179853772404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0810: real time      0.0816
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2263: real time      0.2277
  RMM-DIIS:  cpu time      1.0999: real time      1.1210
    ORTHCH:  cpu time      0.0566: real time      0.0572
       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      1.5284: real time      1.5525

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1675953E-02  (-0.1730215E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0785648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7639
  0.7639

  free energy =  -0.179853940021E+04  energy without entropy=  -0.179853939999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2266: real time      0.2279
  RMM-DIIS:  cpu time      1.2071: real time      1.2155
    ORTHCH:  cpu time      0.0553: real time      0.0555
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6123: real time      1.6229

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3367919E-03  (-0.3397011E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0787176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7133
  0.7133  0.7133

  free energy =  -0.179853973701E+04  energy without entropy=  -0.179853973679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      0.8381: real time      0.8437
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1956: real time      1.2041

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) :-0.3944596E-04  (-0.4439702E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0787176 magnetization 

  free energy =  -0.179853977645E+04  energy without entropy=  -0.179853977623E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0500
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5791: real time      0.5824
    FORCOR:  cpu time      0.1000: real time      0.1004
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.53977645 eV

  energy  without entropy=    -1798.53977623  energy(sigma->0) =    -1798.53977634
 
 d Force = 0.5868995E-01[ 0.804E-02, 0.109E+00]  d Energy = 0.5873638E-01-0.464E-04
 d Force = 0.6601618E+00[ 0.437E+00, 0.883E+00]  d Ewald  = 0.6596093E+00 0.552E-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     7.230311    1.007566
  FORCE total and by dimension   17.451549    5.493049
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.539776  see above
  kinetic energy EKIN   =        12.369748
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170028 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.016 BETA=-1.024
    WAVPRE:  cpu time      0.1905: real time      0.2004
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135929.48 KBytes
  max/ min on nodes  :       7010.72       4340.52

    ORTHCH:  cpu time      0.2763: real time      0.2776
     LOOP+:  cpu time      8.6843: real time      8.7683


--------------------------------------- Iteration    172(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.8479: real time      2.8671
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9739: real time      2.9941

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6930078E-01  (-0.2005223E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0727404 magnetization 

  free energy =  -0.179860903779E+04  energy without entropy=  -0.179860903757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1207: real time      0.1213
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      1.0225: real time      1.0299
    ORTHCH:  cpu time      0.0566: 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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4914: real time      1.5014

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1483996E-02  (-0.1551206E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0733481 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6908
  0.6908

  free energy =  -0.179861052179E+04  energy without entropy=  -0.179861052156E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      1.1832: real time      1.1917
    ORTHCH:  cpu time      0.0581: real time      0.0584
       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      1.5929: real time      1.6039

 eigenvalue-minimisations  :  1759
 total energy-change (2. order) :-0.2887744E-03  (-0.2946457E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0736966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8198
  0.8198  0.8198

  free energy =  -0.179861081056E+04  energy without entropy=  -0.179861081034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      0.8286: real time      0.8345
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1835: real time      1.1915

 eigenvalue-minimisations  :  1157
 total energy-change (2. order) :-0.2637499E-04  (-0.4173371E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0736966 magnetization 

  free energy =  -0.179861083694E+04  energy without entropy=  -0.179861083671E+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      0.5808: real time      0.5855
    FORCOR:  cpu time      0.1000: real time      0.1182
    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  =     -1798.61083694 eV

  energy  without entropy=    -1798.61083671  energy(sigma->0) =    -1798.61083683
 
 d Force = 0.7099881E-01[ 0.219E-01, 0.120E+00]  d Energy = 0.7106048E-01-0.617E-04
 d Force = 0.7717893E+00[ 0.556E+00, 0.987E+00]  d Ewald  = 0.7712116E+00 0.578E-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     7.057372    1.013218
  FORCE total and by dimension   17.549448    5.405351
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.610837  see above
  kinetic energy EKIN   =        12.440886
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.169951 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.016
    WAVPRE:  cpu time      0.1842: real time      0.2202
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135929.10 KBytes
  max/ min on nodes  :       7008.91       4339.81

    ORTHCH:  cpu time      0.2761: real time      0.2776
     LOOP+:  cpu time      8.6251: real time      8.7401


--------------------------------------- Iteration    173(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8801: real time      2.8999
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0024: real time      3.0231

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.8487057E-01  (-0.1825054E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0678308 magnetization 

  free energy =  -0.179869568113E+04  energy without entropy=  -0.179869568094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      1.0242: real time      1.0315
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4310: real time      1.4407

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1481336E-02  (-0.1547295E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0681376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6371
  0.6371

  free energy =  -0.179869716247E+04  energy without entropy=  -0.179869716228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0637
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2290: real time      0.2303
  RMM-DIIS:  cpu time      1.2000: real time      1.2089
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6084: real time      1.6234

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.2955349E-03  (-0.3030347E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0683207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8546
  0.8546  0.8546

  free energy =  -0.179869745800E+04  energy without entropy=  -0.179869745781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      0.7976: real time      0.8031
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1555: real time      1.1633

 eigenvalue-minimisations  :  1127
 total energy-change (2. order) :-0.2308762E-04  (-0.3909637E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0683207 magnetization 

  free energy =  -0.179869748109E+04  energy without entropy=  -0.179869748090E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0385: real time      0.0385
    FORNL :  cpu time      0.5798: real time      0.5833
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1798.69748109 eV

  energy  without entropy=    -1798.69748090  energy(sigma->0) =    -1798.69748099
 
 d Force = 0.8656410E-01[ 0.381E-01, 0.135E+00]  d Energy = 0.8664415E-01-0.800E-04
 d Force = 0.9088650E+00[ 0.699E+00, 0.112E+01]  d Ewald  = 0.9082903E+00 0.575E-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     6.678390    1.014116
  FORCE total and by dimension   17.565004    5.233110
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.697481  see above
  kinetic energy EKIN   =        12.527421
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170060 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.2536: real time      0.2669
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135936.38 KBytes
  max/ min on nodes  :       7008.62       4339.52

    ORTHCH:  cpu time      0.2222: real time      0.2235
     LOOP+:  cpu time      8.5969: real time      8.6737


--------------------------------------- Iteration    174(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7778: real time      2.7967
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8998: real time      2.9195

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1007962E+00  (-0.2009997E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0621271 magnetization 

  free energy =  -0.179879825421E+04  energy without entropy=  -0.179879825408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0862: real time      0.0867
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2255: real time      0.2268
  RMM-DIIS:  cpu time      1.0205: real time      1.0282
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4516: real time      1.4619

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1769691E-02  (-0.1843223E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0632038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6461
  0.6461

  free energy =  -0.179880002390E+04  energy without entropy=  -0.179880002377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      1.2331: real time      1.2417
    ORTHCH:  cpu time      0.0593: real time      0.0596
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6445: real time      1.6557

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4159507E-03  (-0.4217228E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0638498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  0.7876  0.7876

  free energy =  -0.179880043985E+04  energy without entropy=  -0.179880043972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      0.8736: real time      0.8797
    ORTHCH:  cpu time      0.0586: real time      0.0589
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2340: real time      1.2422

 eigenvalue-minimisations  :  1177
 total energy-change (2. order) :-0.2530984E-04  (-0.4738991E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0638498 magnetization 

  free energy =  -0.179880046516E+04  energy without entropy=  -0.179880046503E+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      0.6020: real time      0.6124
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1798.80046516 eV

  energy  without entropy=    -1798.80046503  energy(sigma->0) =    -1798.80046509
 
 d Force = 0.1028505E+00[ 0.547E-01, 0.151E+00]  d Energy = 0.1029841E+00-0.134E-03
 d Force = 0.1062549E+01[ 0.856E+00, 0.127E+01]  d Ewald  = 0.1061989E+01 0.560E-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     6.128290    1.009792
  FORCE total and by dimension   17.490110    4.980089
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.800465  see above
  kinetic energy EKIN   =        12.630070
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170395 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.996
    WAVPRE:  cpu time      0.1848: real time      0.2225
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135930.53 KBytes
  max/ min on nodes  :       7003.91       4339.13

    ORTHCH:  cpu time      0.2249: real time      0.2262
     LOOP+:  cpu time      8.5879: real time      8.6922


--------------------------------------- Iteration    175(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.6522: real time      2.6705
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.7754: real time      2.7946

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.1152249E+00  (-0.2897473E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0578021 magnetization 

  free energy =  -0.179891566472E+04  energy without entropy=  -0.179891566464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.0476: real time      1.0546
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4583: real time      1.4680

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1870613E-02  (-0.1908215E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0584656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5653
  0.5653

  free energy =  -0.179891753533E+04  energy without entropy=  -0.179891753526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      1.1894: real time      1.1983
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5970: real time      1.6084

 eigenvalue-minimisations  :  1761
 total energy-change (2. order) :-0.3531133E-03  (-0.3566623E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0588361 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7393
  0.7393  0.7393

  free energy =  -0.179891788844E+04  energy without entropy=  -0.179891788837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      0.8513: real time      0.8571
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2085: real time      1.2166

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.3630114E-04  (-0.4980932E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0588361 magnetization 

  free energy =  -0.179891792475E+04  energy without entropy=  -0.179891792467E+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      0.5803: real time      0.5837
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1798.91792475 eV

  energy  without entropy=    -1798.91792467  energy(sigma->0) =    -1798.91792471
 
 d Force = 0.1174247E+00[ 0.688E-01, 0.166E+00]  d Energy = 0.1174596E+00-0.349E-04
 d Force = 0.1222552E+01[ 0.102E+01, 0.143E+01]  d Ewald  = 0.1222030E+01 0.521E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0753


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.459008    1.001605
  FORCE total and by dimension   17.348314    4.650820
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.917925  see above
  kinetic energy EKIN   =        12.747160
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.170765 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1922: real time      0.1992
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135944.92 KBytes
  max/ min on nodes  :       7004.38       4338.66

    ORTHCH:  cpu time      0.2219: real time      0.2232
     LOOP+:  cpu time      8.3757: real time      8.4408


--------------------------------------- Iteration    176(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0584
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.6996: real time      2.7182
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8212: real time      2.8407

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1257190E+00  (-0.2373698E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0524011 magnetization 

  free energy =  -0.179904360742E+04  energy without entropy=  -0.179904360738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: 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      1.0602: real time      1.0695
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0169: real time      0.0169
    --------------------------------------------
      LOOP:  cpu time      1.4866: real time      1.4985

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1897281E-02  (-0.1948057E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0539433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5758
  0.5758

  free energy =  -0.179904550470E+04  energy without entropy=  -0.179904550466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2257: real time      0.2270
  RMM-DIIS:  cpu time      1.2533: real time      1.2625
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6586: real time      1.6702

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.3758433E-03  (-0.3817960E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0548953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7345
  0.7345  0.7345

  free energy =  -0.179904588054E+04  energy without entropy=  -0.179904588051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      0.8524: real time      0.8591
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2105: real time      1.2193

 eigenvalue-minimisations  :  1191
 total energy-change (2. order) :-0.3202163E-04  (-0.5054436E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0548953 magnetization 

  free energy =  -0.179904591256E+04  energy without entropy=  -0.179904591253E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5809: real time      0.5842
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.04591256 eV

  energy  without entropy=    -1799.04591253  energy(sigma->0) =    -1799.04591255
 
 d Force = 0.1278387E+00[ 0.782E-01, 0.178E+00]  d Energy = 0.1279878E+00-0.149E-03
 d Force = 0.1378780E+01[ 0.117E+01, 0.159E+01]  d Ewald  = 0.1378305E+01 0.475E-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     4.955520    0.990878
  FORCE total and by dimension   17.162503    4.246503
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.045913  see above
  kinetic energy EKIN   =        12.874573
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171340 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.984
    WAVPRE:  cpu time      0.1808: real time      0.2483
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135934.88 KBytes
  max/ min on nodes  :       7004.53       4338.14

    ORTHCH:  cpu time      0.2235: real time      0.2247
     LOOP+:  cpu time      8.5065: real time      8.6374


--------------------------------------- Iteration    177(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8448: real time      2.8648
       DOS:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9714: real time      2.9923

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.1298693E+00  (-0.2197865E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0489746 magnetization 

  free energy =  -0.179917574982E+04  energy without entropy=  -0.179917574981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0598
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2311: real time      0.2327
  RMM-DIIS:  cpu time      1.0494: real time      1.0562
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4602: real time      1.4707

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2076851E-02  (-0.2123632E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0501720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5885
  0.5885

  free energy =  -0.179917782667E+04  energy without entropy=  -0.179917782666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.2125: real time      1.2212
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6210: real time      1.6322

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4609327E-03  (-0.4698522E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0508132 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7035
  0.7035  0.7035

  free energy =  -0.179917828760E+04  energy without entropy=  -0.179917828759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2284: real time      0.2300
  RMM-DIIS:  cpu time      0.8358: real time      0.8414
    ORTHCH:  cpu time      0.0554: real time      0.0559
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.1921: real time      1.2003

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.3365897E-04  (-0.5203719E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0508132 magnetization 

  free energy =  -0.179917832126E+04  energy without entropy=  -0.179917832125E+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      0.5798: real time      0.5838
    FORCOR:  cpu time      0.1010: real time      0.1013
    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  =     -1799.17832126 eV

  energy  without entropy=    -1799.17832125  energy(sigma->0) =    -1799.17832126
 
 d Force = 0.1322533E+00[ 0.811E-01, 0.183E+00]  d Energy = 0.1324087E+00-0.155E-03
 d Force = 0.1522184E+01[ 0.131E+01, 0.173E+01]  d Ewald  = 0.1521770E+01 0.414E-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     4.914842    0.979365
  FORCE total and by dimension   16.963091    3.887498
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.178321  see above
  kinetic energy EKIN   =        13.006351
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.171970 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.981
    WAVPRE:  cpu time      0.1925: real time      0.1993
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135939.57 KBytes
  max/ min on nodes  :       7002.92       4339.86

    ORTHCH:  cpu time      0.2233: real time      0.2247
     LOOP+:  cpu time      8.5837: real time      8.6511


--------------------------------------- Iteration    178(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8368: real time      2.8565
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9591: real time      2.9798

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1274742E+00  (-0.2702496E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0454495 magnetization 

  free energy =  -0.179930576176E+04  energy without entropy=  -0.179930576176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0856: real time      0.0861
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2585: real time      0.2600
  RMM-DIIS:  cpu time      1.0228: real time      1.0301
    ORTHCH:  cpu time      0.0561: real time      0.0563
       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      1.4880: real time      1.4980

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2020984E-02  (-0.2062112E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0469502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5896
  0.5896

  free energy =  -0.179930778275E+04  energy without entropy=  -0.179930778274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      1.1962: real time      1.2044
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6042: real time      1.6148

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) :-0.3459254E-03  (-0.3554952E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0478373 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7089
  0.7089  0.7089

  free energy =  -0.179930812867E+04  energy without entropy=  -0.179930812867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0609
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2292: real time      0.2305
  RMM-DIIS:  cpu time      0.8226: real time      0.8287
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1794: real time      1.1888

 eigenvalue-minimisations  :  1164
 total energy-change (2. order) :-0.3313048E-04  (-0.4784817E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0478373 magnetization 

  free energy =  -0.179930816180E+04  energy without entropy=  -0.179930816180E+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      0.6124: real time      0.6158
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0626: real time      0.0627
    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  =     -1799.30816180 eV

  energy  without entropy=    -1799.30816180  energy(sigma->0) =    -1799.30816180
 
 d Force = 0.1297717E+00[ 0.770E-01, 0.183E+00]  d Energy = 0.1298405E+00-0.689E-04
 d Force = 0.1645007E+01[ 0.143E+01, 0.186E+01]  d Ewald  = 0.1644687E+01 0.320E-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     4.780706    0.967895
  FORCE total and by dimension   16.764435    3.793729
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.308162  see above
  kinetic energy EKIN   =        13.135624
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.172537 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.979
    WAVPRE:  cpu time      0.2191: real time      0.2276
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135928.66 KBytes
  max/ min on nodes  :       7002.70       4338.48

    ORTHCH:  cpu time      0.2223: real time      0.2235
     LOOP+:  cpu time      8.6428: real time      8.7123


--------------------------------------- Iteration    179(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.8069: real time      2.8265
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9320: real time      2.9525

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.1172007E+00  (-0.1957188E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0429382 magnetization 

  free energy =  -0.179942532939E+04  energy without entropy=  -0.179942532939E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0891: real time      0.0898
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.0228: real time      1.0299
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4657: real time      1.4754

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2136682E-02  (-0.2186601E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0442691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6031
  0.6031

  free energy =  -0.179942746607E+04  energy without entropy=  -0.179942746607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      1.1930: real time      1.2036
    ORTHCH:  cpu time      0.0547: real time      0.0550
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6013: real time      1.6143

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) :-0.3805543E-03  (-0.3927593E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0450633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7619
  0.7619  0.7619

  free energy =  -0.179942784663E+04  energy without entropy=  -0.179942784663E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      0.8560: real time      0.8621
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2140: real time      1.2225

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.3757661E-04  (-0.5462807E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0450633 magnetization 

  free energy =  -0.179942788420E+04  energy without entropy=  -0.179942788420E+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      0.5801: real time      0.5835
    FORCOR:  cpu time      0.1377: real time      0.1396
    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  =     -1799.42788420 eV

  energy  without entropy=    -1799.42788420  energy(sigma->0) =    -1799.42788420
 
 d Force = 0.1195564E+00[ 0.646E-01, 0.175E+00]  d Energy = 0.1197224E+00-0.166E-03
 d Force = 0.1740935E+01[ 0.152E+01, 0.197E+01]  d Ewald  = 0.1740732E+01 0.203E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0917


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.570186    0.957362
  FORCE total and by dimension   16.582000    3.615443
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.427884  see above
  kinetic energy EKIN   =        13.254677
  kin. lattice  EKIN_LAT=         0.000000  (temperature  342.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.173207 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.978
    WAVPRE:  cpu time      0.1816: real time      0.2192
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135916.96 KBytes
  max/ min on nodes  :       7001.51       4335.88

    ORTHCH:  cpu time      0.2225: real time      0.2239
     LOOP+:  cpu time      8.5940: real time      8.6939


--------------------------------------- Iteration    180(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.9130: real time      2.9345
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0335: real time      3.0559

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.9843269E-01  (-0.2360424E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0403039 magnetization 

  free energy =  -0.179952627932E+04  energy without entropy=  -0.179952627932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      1.0220: real time      1.0299
    ORTHCH:  cpu time      0.0555: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4312: real time      1.4420

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2283276E-02  (-0.2346449E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0421273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6173
  0.6173

  free energy =  -0.179952856260E+04  energy without entropy=  -0.179952856260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0660
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2294: real time      0.2310
  RMM-DIIS:  cpu time      1.1938: real time      1.2024
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6047: real time      1.6216

 eigenvalue-minimisations  :  1762
 total energy-change (2. order) :-0.3785602E-03  (-0.3906358E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0432211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7653
  0.7653  0.7653

  free energy =  -0.179952894116E+04  energy without entropy=  -0.179952894116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2275: real time      0.2288
  RMM-DIIS:  cpu time      0.8494: real time      0.8559
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2048: real time      1.2134

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.3442096E-04  (-0.5264084E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0432211 magnetization 

  free energy =  -0.179952897558E+04  energy without entropy=  -0.179952897558E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0502
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6243: real time      0.6281
    FORCOR:  cpu time      0.1005: real time      0.1008
    FORHAR:  cpu time      0.0628: real time      0.0630
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.52897558 eV

  energy  without entropy=    -1799.52897558  energy(sigma->0) =    -1799.52897558
 
 d Force = 0.1008348E+00[ 0.436E-01, 0.158E+00]  d Energy = 0.1010914E+00-0.257E-03
 d Force = 0.1805358E+01[ 0.157E+01, 0.204E+01]  d Ewald  = 0.1805294E+01 0.646E-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     4.302486    0.948896
  FORCE total and by dimension   16.435355    3.373439
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.528976  see above
  kinetic energy EKIN   =        13.355036
  kin. lattice  EKIN_LAT=         0.000000  (temperature  345.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.173940 eV

  maximum distance moved by ions :      0.28E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   332.070
 mean temperature <T/S>/<1/S>  :   332.070

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.977
    WAVPRE:  cpu time      0.1942: real time      0.2098
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135916.07 KBytes
  max/ min on nodes  :       7001.84       4333.61

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      8.6731: real time      8.7586


--------------------------------------- Iteration    181(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7630: real time      2.7823
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.8891: real time      2.9093

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.7086148E-01  (-0.2008249E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0393540 magnetization 

  free energy =  -0.179959980264E+04  energy without entropy=  -0.179959980264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0838: real time      0.0844
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2284: real time      0.2304
  RMM-DIIS:  cpu time      1.0255: real time      1.0323
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4589: real time      1.4689

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2291402E-02  (-0.2330783E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0409523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5792
  0.5792

  free energy =  -0.179960209404E+04  energy without entropy=  -0.179960209404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      1.2190: real time      1.2289
    ORTHCH:  cpu time      0.0853: real time      0.0857
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0656: real time      0.0658
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6761: real time      1.6887

 eigenvalue-minimisations  :  1759
 total energy-change (2. order) :-0.3679626E-03  (-0.3838346E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0418176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6120
  0.6120  0.6120

  free energy =  -0.179960246200E+04  energy without entropy=  -0.179960246200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2303: real time      0.2319
  RMM-DIIS:  cpu time      0.8753: real time      0.8819
    ORTHCH:  cpu time      0.0761: real time      0.0765
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2538: real time      1.2629

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.4182092E-04  (-0.5325911E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0418176 magnetization 

  free energy =  -0.179960250382E+04  energy without entropy=  -0.179960250382E+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      0.5897: real time      0.5994
    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  =     -1799.60250382 eV

  energy  without entropy=    -1799.60250382  energy(sigma->0) =    -1799.60250382
 
 d Force = 0.7308819E-01[ 0.129E-01, 0.133E+00]  d Energy = 0.7352824E-01-0.440E-03
 d Force = 0.1836292E+01[ 0.159E+01, 0.208E+01]  d Ewald  = 0.1836379E+01-0.871E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: 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     3.993056    0.944232
  FORCE total and by dimension   16.354584    3.421007
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.602504  see above
  kinetic energy EKIN   =        13.427723
  kin. lattice  EKIN_LAT=         0.000000  (temperature  347.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.174780 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.976
    WAVPRE:  cpu time      0.1879: real time      0.2163
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135908.22 KBytes
  max/ min on nodes  :       6999.32       4333.58

    ORTHCH:  cpu time      0.2245: real time      0.2259
     LOOP+:  cpu time      8.6227: real time      8.7331


--------------------------------------- Iteration    182(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7708: real time      2.7899
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8928: real time      2.9127

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.3419818E-01  (-0.2416435E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0392569 magnetization 

  free energy =  -0.179963666019E+04  energy without entropy=  -0.179963666019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2651: real time      0.2667
  RMM-DIIS:  cpu time      1.0197: real time      1.0268
    ORTHCH:  cpu time      0.0566: real time      0.0569
       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      1.4660: real time      1.4758

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2387951E-02  (-0.2414196E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0407708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4512
  0.4512

  free energy =  -0.179963904814E+04  energy without entropy=  -0.179963904814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2299: real time      0.2315
  RMM-DIIS:  cpu time      1.1870: real time      1.1952
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5952: real time      1.6066

 eigenvalue-minimisations  :  1750
 total energy-change (2. order) :-0.3414095E-03  (-0.3602036E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0416397 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4162
  0.4162  0.4162

  free energy =  -0.179963938955E+04  energy without entropy=  -0.179963938955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   4)  ---------------------------------------


    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      0.2299
  RMM-DIIS:  cpu time      0.8532: real time      0.8591
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2094: real time      1.2176

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.4271555E-04  (-0.5110608E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0416397 magnetization 

  free energy =  -0.179963943226E+04  energy without entropy=  -0.179963943226E+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      0.5804: real time      0.5846
    FORCOR:  cpu time      0.0997: real time      0.1001
    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  =     -1799.63943226 eV

  energy  without entropy=    -1799.63943226  energy(sigma->0) =    -1799.63943226
 
 d Force = 0.3636450E-01[-0.267E-01, 0.994E-01]  d Energy = 0.3692844E-01-0.564E-03
 d Force = 0.1835467E+01[ 0.159E+01, 0.209E+01]  d Ewald  = 0.1835699E+01-0.232E-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     3.801402    0.945880
  FORCE total and by dimension   16.383119    3.413214
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.639432  see above
  kinetic energy EKIN   =        13.463840
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.175593 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.976
    WAVPRE:  cpu time      0.1865: real time      0.2617
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135906.90 KBytes
  max/ min on nodes  :       7001.69       4331.35

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      8.4966: real time      8.6325


--------------------------------------- Iteration    183(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.6939: real time      2.7125
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8175: real time      2.8370

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1016516E-01  (-0.2619022E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0409736 magnetization 

  free energy =  -0.179962922438E+04  energy without entropy=  -0.179962922438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2341: real time      0.2356
  RMM-DIIS:  cpu time      1.0526: real time      1.0598
    ORTHCH:  cpu time      0.0582: real time      0.0589
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0080: real time      0.0080
    --------------------------------------------
      LOOP:  cpu time      1.4760: real time      1.4862

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2717455E-02  (-0.2735942E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0416376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2655
  0.2655

  free energy =  -0.179963194184E+04  energy without entropy=  -0.179963194184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0835: real time      0.0841
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2362: real time      0.2376
  RMM-DIIS:  cpu time      1.1965: real time      1.2103
    ORTHCH:  cpu time      0.0555: real time      0.0557
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6364: real time      1.6527

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4502294E-03  (-0.4677348E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0420373 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3692
  0.3692  0.3692

  free energy =  -0.179963239207E+04  energy without entropy=  -0.179963239207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      0.8889: real time      0.8951
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2473: real time      1.2556

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.4596826E-04  (-0.5785604E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0420373 magnetization 

  free energy =  -0.179963243804E+04  energy without entropy=  -0.179963243804E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0499
    FORLOC:  cpu time      0.0381: real time      0.0384
    FORNL :  cpu time      0.5796: real time      0.5830
    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  =     -1799.63243804 eV

  energy  without entropy=    -1799.63243804  energy(sigma->0) =    -1799.63243804
 
 d Force =-0.7697808E-02[-0.732E-01, 0.578E-01]  d Energy =-0.6994227E-02-0.704E-03
 d Force = 0.1809388E+01[ 0.155E+01, 0.207E+01]  d Ewald  = 0.1809715E+01-0.327E-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     3.678219    0.956573
  FORCE total and by dimension   16.568326    3.375321
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.632438  see above
  kinetic energy EKIN   =        13.456143
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.176295 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.980
    WAVPRE:  cpu time      0.1844: real time      0.2266
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135904.77 KBytes
  max/ min on nodes  :       7003.36       4329.45

    ORTHCH:  cpu time      0.2257: real time      0.2271
     LOOP+:  cpu time      8.5100: real time      8.6162


--------------------------------------- Iteration    184(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.6927: real time      2.7116
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0503: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8179: real time      2.8378

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.5865928E-01  (-0.3771458E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0411603 magnetization 

  free energy =  -0.179957373279E+04  energy without entropy=  -0.179957373279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0615
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2663: real time      0.2679
  RMM-DIIS:  cpu time      1.0237: real time      1.0310
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0511
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4704: real time      1.4813

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3049772E-02  (-0.3110351E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0425708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2518
  0.2518

  free energy =  -0.179957678256E+04  energy without entropy=  -0.179957678256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.1963: real time      1.2050
    ORTHCH:  cpu time      0.0564: real time      0.0568
       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      1.6036: real time      1.6150

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.5565766E-03  (-0.5754912E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0434107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6341
  0.6341  0.6341

  free energy =  -0.179957733914E+04  energy without entropy=  -0.179957733914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      0.9171: real time      0.9236
    ORTHCH:  cpu time      0.0566: real time      0.0575
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2738: real time      1.2832

 eigenvalue-minimisations  :  1315
 total energy-change (2. order) :-0.2926929E-04  (-0.7368696E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0434107 magnetization 

  free energy =  -0.179957736841E+04  energy without entropy=  -0.179957736841E+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      0.5811: real time      0.5843
    FORCOR:  cpu time      0.1005: 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  =     -1799.57736841 eV

  energy  without entropy=    -1799.57736841  energy(sigma->0) =    -1799.57736841
 
 d Force =-0.5590331E-01[-0.123E+00, 0.113E-01]  d Energy =-0.5506963E-01-0.834E-03
 d Force = 0.1769717E+01[ 0.151E+01, 0.203E+01]  d Ewald  = 0.1770107E+01-0.390E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0755


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.915445    0.979230
  FORCE total and by dimension   16.960769    3.805372
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.577368  see above
  kinetic energy EKIN   =        13.400596
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.176772 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.988
    WAVPRE:  cpu time      0.1841: real time      0.2307
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135900.68 KBytes
  max/ min on nodes  :       7002.30       4328.27

    ORTHCH:  cpu time      0.2222: real time      0.2235
     LOOP+:  cpu time      8.4970: real time      8.6077


--------------------------------------- Iteration    185(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.8824: real time      2.9079
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0062: real time      3.0326

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1054319E+00  (-0.3965892E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0425110 magnetization 

  free energy =  -0.179947190722E+04  energy without entropy=  -0.179947190722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0880: real time      0.0887
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2276: real time      0.2289
  RMM-DIIS:  cpu time      1.0260: real time      1.0330
    ORTHCH:  cpu time      0.0558: real time      0.0566
       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      1.4629: real time      1.4730

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2931081E-02  (-0.3197630E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0442684 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5493
  0.5493

  free energy =  -0.179947483830E+04  energy without entropy=  -0.179947483830E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      1.1810: real time      1.1893
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5881: real time      1.5990

 eigenvalue-minimisations  :  1754
 total energy-change (2. order) :-0.5249692E-03  (-0.5559716E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0453678 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0047
  1.0047  1.0047

  free energy =  -0.179947536327E+04  energy without entropy=  -0.179947536327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0615
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      1.0253: real time      1.0324
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3826: real time      1.3933

 eigenvalue-minimisations  :  1433
 total energy-change (2. order) :-0.3195410E-04  (-0.8871159E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0453678 magnetization 

  free energy =  -0.179947539522E+04  energy without entropy=  -0.179947539522E+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      0.6154: real time      0.6188
    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  =     -1799.47539522 eV

  energy  without entropy=    -1799.47539522  energy(sigma->0) =    -1799.47539522
 
 d Force =-0.1026887E+00[-0.170E+00,-0.357E-01]  d Energy =-0.1019732E+00-0.715E-03
 d Force = 0.1732953E+01[ 0.147E+01, 0.199E+01]  d Ewald  = 0.1733337E+01-0.384E-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     4.981695    1.014729
  FORCE total and by dimension   17.575630    4.880426
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.475395  see above
  kinetic energy EKIN   =        13.298688
  kin. lattice  EKIN_LAT=         0.000000  (temperature  344.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.176707 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.1884: real time      0.2017
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135906.20 KBytes
  max/ min on nodes  :       7002.80       4327.94

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.8102: real time      8.8920


--------------------------------------- Iteration    186(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.9450: real time      2.9653
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0708: real time      3.0919

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.1434713E+00  (-0.3149067E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0475857 magnetization 

  free energy =  -0.179933189197E+04  energy without entropy=  -0.179933189197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0859: real time      0.0864
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2248: real time      0.2262
  RMM-DIIS:  cpu time      1.0261: real time      1.0331
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0528: real time      0.0531
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4596: real time      1.4693

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2721237E-02  (-0.2994514E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0480444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9144
  0.9144

  free energy =  -0.179933461321E+04  energy without entropy=  -0.179933461321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2266: real time      0.2282
  RMM-DIIS:  cpu time      1.1708: real time      1.1792
    ORTHCH:  cpu time      0.0567: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5767: real time      1.5880

 eigenvalue-minimisations  :  1739
 total energy-change (2. order) :-0.4572650E-03  (-0.4777811E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0484140 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0013
  1.0013  1.0013

  free energy =  -0.179933507047E+04  energy without entropy=  -0.179933507047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      0.9350: real time      0.9451
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2907: real time      1.3031

 eigenvalue-minimisations  :  1297
 total energy-change (2. order) :-0.4362534E-04  (-0.7037535E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0484140 magnetization 

  free energy =  -0.179933511410E+04  energy without entropy=  -0.179933511410E+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      0.5813: real time      0.5848
    FORCOR:  cpu time      0.1126: real time      0.1132
    FORHAR:  cpu time      0.0723: real time      0.0725
    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  =     -1799.33511410 eV

  energy  without entropy=    -1799.33511410  energy(sigma->0) =    -1799.33511410
 
 d Force =-0.1407205E+00[-0.205E+00,-0.761E-01]  d Energy =-0.1402811E+00-0.439E-03
 d Force = 0.1717721E+01[ 0.147E+01, 0.197E+01]  d Ewald  = 0.1718060E+01-0.339E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0794: 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     6.091499    1.061180
  FORCE total and by dimension   18.380175    6.005673
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.335114  see above
  kinetic energy EKIN   =        13.159174
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.175941 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.014
    WAVPRE:  cpu time      0.1983: real time      0.2285
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135913.87 KBytes
  max/ min on nodes  :       7002.50       4326.08

    ORTHCH:  cpu time      0.2238: real time      0.2250
     LOOP+:  cpu time      8.7820: real time      8.8816


--------------------------------------- Iteration    187(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.5154: real time      2.5334
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0491: real time      0.0494
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.6388: real time      2.6576

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.1655364E+00  (-0.2740766E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0524789 magnetization 

  free energy =  -0.179916953410E+04  energy without entropy=  -0.179916953410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      1.0197: real time      1.0269
    ORTHCH:  cpu time      0.0551: real time      0.0553
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4279: real time      1.4376

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2671490E-02  (-0.2757017E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0520640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8247
  0.8247

  free energy =  -0.179917220559E+04  energy without entropy=  -0.179917220559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0652
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      1.1810: real time      1.1893
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5904: real time      1.6065

 eigenvalue-minimisations  :  1746
 total energy-change (2. order) :-0.4316432E-03  (-0.4528169E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0518833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8138
  0.8138  0.8138

  free energy =  -0.179917263723E+04  energy without entropy=  -0.179917263723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      0.9286: real time      0.9355
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2860: real time      1.2951

 eigenvalue-minimisations  :  1295
 total energy-change (2. order) :-0.5580215E-04  (-0.6953595E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0518833 magnetization 

  free energy =  -0.179917269303E+04  energy without entropy=  -0.179917269303E+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      0.5791: real time      0.5827
    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  =     -1799.17269303 eV

  energy  without entropy=    -1799.17269303  energy(sigma->0) =    -1799.17269303
 
 d Force =-0.1627335E+00[-0.223E+00,-0.102E+00]  d Energy =-0.1624211E+00-0.312E-03
 d Force = 0.1740716E+01[ 0.150E+01, 0.198E+01]  d Ewald  = 0.1740988E+01-0.272E-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     7.182463    1.113770
  FORCE total and by dimension   19.291055    7.100196
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.172693  see above
  kinetic energy EKIN   =        12.997950
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.174743 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.018 BETA=-1.025
    WAVPRE:  cpu time      0.1902: real time      0.1990
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135916.50 KBytes
  max/ min on nodes  :       7001.27       4327.32

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.2780: real time      8.3513


--------------------------------------- Iteration    188(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.5343: real time      2.5529
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.6569: real time      2.6763

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.1660820E+00  (-0.2961277E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0550556 magnetization 

  free energy =  -0.179900655527E+04  energy without entropy=  -0.179900655527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0818: real time      0.0823
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2289: real time      0.2307
  RMM-DIIS:  cpu time      1.0206: real time      1.0279
    ORTHCH:  cpu time      0.0572: real time      0.0575
       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      1.4529: real time      1.4632

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2792278E-02  (-0.2877394E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0552120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5081
  0.5081

  free energy =  -0.179900934754E+04  energy without entropy=  -0.179900934754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2457: real time      0.2472
  RMM-DIIS:  cpu time      1.2863: real time      1.2954
    ORTHCH:  cpu time      0.0558: 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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7121: real time      1.7237

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.5736887E-03  (-0.5836303E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0554428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7798
  0.7798  0.7798

  free energy =  -0.179900992123E+04  energy without entropy=  -0.179900992123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2285: real time      0.2308
  RMM-DIIS:  cpu time      0.9438: real time      0.9505
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3028: real time      1.3126

 eigenvalue-minimisations  :  1308
 total energy-change (2. order) :-0.4419346E-04  (-0.7944642E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0554428 magnetization 

  free energy =  -0.179900996542E+04  energy without entropy=  -0.179900996542E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0501
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5808: real time      0.5841
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0499: real time      0.0531
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.00996542 eV

  energy  without entropy=    -1799.00996542  energy(sigma->0) =    -1799.00996542
 
 d Force =-0.1630418E+00[-0.218E+00,-0.108E+00]  d Energy =-0.1627276E+00-0.314E-03
 d Force = 0.1811613E+01[ 0.158E+01, 0.204E+01]  d Ewald  = 0.1811830E+01-0.217E-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     8.149371    1.164918
  FORCE total and by dimension   20.176966    8.060703
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.009965  see above
  kinetic energy EKIN   =        12.836468
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.173497 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.022 BETA=-1.028
    WAVPRE:  cpu time      0.1840: real time      0.2254
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135904.55 KBytes
  max/ min on nodes  :       7000.22       4324.80

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.4580: real time      8.5675


--------------------------------------- Iteration    189(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.6111: real time      2.6290
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.7341: real time      2.7528

 eigenvalue-minimisations  :  2556
 total energy-change (2. order) : 0.1425923E+00  (-0.4346672E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0584162 magnetization 

  free energy =  -0.179886732897E+04  energy without entropy=  -0.179886732897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0866: real time      0.0872
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2613: real time      0.2627
  RMM-DIIS:  cpu time      1.0276: real time      1.0352
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4969: real time      1.5071

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2727010E-02  (-0.2904397E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0586304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5282
  0.5282

  free energy =  -0.179887005598E+04  energy without entropy=  -0.179887005598E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2273: real time      0.2290
  RMM-DIIS:  cpu time      1.1939: real time      1.2026
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5997: real time      1.6111

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) :-0.5632721E-03  (-0.5645613E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0589618 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0606
  1.0606  1.0606

  free energy =  -0.179887061925E+04  energy without entropy=  -0.179887061925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      0.9963: real time      1.0033
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3505: real time      1.3596

 eigenvalue-minimisations  :  1419
 total energy-change (2. order) :-0.5193834E-04  (-0.9288105E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0589618 magnetization 

  free energy =  -0.179887067119E+04  energy without entropy=  -0.179887067119E+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      0.5793: real time      0.5828
    FORCOR:  cpu time      0.1007: 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  =     -1798.87067119 eV

  energy  without entropy=    -1798.87067119  energy(sigma->0) =    -1798.87067119
 
 d Force =-0.1395491E+00[-0.189E+00,-0.903E-01]  d Energy =-0.1392942E+00-0.255E-03
 d Force = 0.1927877E+01[ 0.170E+01, 0.215E+01]  d Ewald  = 0.1928079E+01-0.202E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.887462    1.205580
  FORCE total and by dimension   20.881261    8.786897
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.870671  see above
  kinetic energy EKIN   =        12.698175
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.172496 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.017 BETA=-1.023
    WAVPRE:  cpu time      0.1930: real time      0.2010
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135903.66 KBytes
  max/ min on nodes  :       6999.94       4323.04

    ORTHCH:  cpu time      0.2238: real time      0.2252
     LOOP+:  cpu time      8.5211: real time      8.5899


--------------------------------------- Iteration    190(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8205: real time      2.8440
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9454: real time      2.9698

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.9873549E-01  (-0.3310177E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0617972 magnetization 

  free energy =  -0.179877188376E+04  energy without entropy=  -0.179877188376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2465: real time      0.2483
  RMM-DIIS:  cpu time      1.0720: real time      1.0799
    ORTHCH:  cpu time      0.0570: real time      0.0573
       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      1.4986: real time      1.5093

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2237273E-02  (-0.2604475E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0619306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8366
  0.8366

  free energy =  -0.179877412104E+04  energy without entropy=  -0.179877412104E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2289: real time      0.2302
  RMM-DIIS:  cpu time      1.1958: real time      1.2053
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6049: real time      1.6169

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) :-0.4994504E-03  (-0.5003272E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0624296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9505
  0.9505  0.9505

  free energy =  -0.179877462049E+04  energy without entropy=  -0.179877462049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      0.9193: real time      0.9259
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2751: real time      1.2839

 eigenvalue-minimisations  :  1300
 total energy-change (2. order) :-0.3426068E-04  (-0.7166097E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0624296 magnetization 

  free energy =  -0.179877465475E+04  energy without entropy=  -0.179877465475E+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      0.5817: real time      0.5848
    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  =     -1798.77465475 eV

  energy  without entropy=    -1798.77465475  energy(sigma->0) =    -1798.77465475
 
 d Force =-0.9618474E-01[-0.141E+00,-0.510E-01]  d Energy =-0.9601644E-01-0.168E-03
 d Force = 0.2072332E+01[ 0.185E+01, 0.229E+01]  d Ewald  = 0.2072557E+01-0.225E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0730: 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     9.280093    1.227870
  FORCE total and by dimension   21.267325    9.169021
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.774655  see above
  kinetic energy EKIN   =        12.602616
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.172038 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   339.831
 mean temperature <T/S>/<1/S>  :   339.831

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.011
    WAVPRE:  cpu time      0.1940: real time      0.2312
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135906.77 KBytes
  max/ min on nodes  :       6998.21       4322.62

    ORTHCH:  cpu time      0.2258: real time      0.2271
     LOOP+:  cpu time      8.6657: real time      8.7740


--------------------------------------- Iteration    191(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.8371: real time      2.8561
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9626: real time      2.9826

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.4537459E-01  (-0.2457819E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0644684 magnetization 

  free energy =  -0.179872924589E+04  energy without entropy=  -0.179872924589E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0604
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2299: real time      0.2316
  RMM-DIIS:  cpu time      1.0207: real time      1.0281
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4298: real time      1.4410

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2152111E-02  (-0.2236161E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0649867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8036
  0.8036

  free energy =  -0.179873139800E+04  energy without entropy=  -0.179873139800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2257: real time      0.2276
  RMM-DIIS:  cpu time      1.2170: real time      1.2263
    ORTHCH:  cpu time      0.0559: real time      0.0562
       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      1.6214: real time      1.6336

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5079083E-03  (-0.5086460E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0651609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9137
  0.9137  0.9137

  free energy =  -0.179873190591E+04  energy without entropy=  -0.179873190591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2264: real time      0.2279
  RMM-DIIS:  cpu time      0.8660: real time      0.8737
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2206: real time      1.2307

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.5217994E-04  (-0.5844690E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0651609 magnetization 

  free energy =  -0.179873195809E+04  energy without entropy=  -0.179873195809E+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      0.5818: real time      0.5858
    FORCOR:  cpu time      0.1006: real time      0.1010
    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  =     -1798.73195809 eV

  energy  without entropy=    -1798.73195809  energy(sigma->0) =    -1798.73195809
 
 d Force =-0.4288346E-01[-0.872E-01, 0.143E-02]  d Energy =-0.4269665E-01-0.187E-03
 d Force = 0.2215967E+01[ 0.199E+01, 0.244E+01]  d Ewald  = 0.2216248E+01-0.281E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.324585    1.228848
  FORCE total and by dimension   21.284279    9.206760
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.731958  see above
  kinetic energy EKIN   =        12.559574
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.172384 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.996
    WAVPRE:  cpu time      0.1913: real time      0.1989
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135905.69 KBytes
  max/ min on nodes  :       6997.93       4322.49

    ORTHCH:  cpu time      0.2205: real time      0.2219
     LOOP+:  cpu time      8.5813: real time      8.6538


--------------------------------------- Iteration    192(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.9833: real time      3.0109
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.1067: real time      3.1354

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.5379563E-02  (-0.3006964E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0657499 magnetization 

  free energy =  -0.179873728547E+04  energy without entropy=  -0.179873728547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0811: real time      0.0816
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2253: real time      0.2268
  RMM-DIIS:  cpu time      1.0240: real time      1.0314
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4515: real time      1.4616

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2132852E-02  (-0.2251737E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0667118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8681
  0.8681

  free energy =  -0.179873941833E+04  energy without entropy=  -0.179873941833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2271: real time      0.2285
  RMM-DIIS:  cpu time      1.2165: real time      1.2259
    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      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6243: real time      1.6364

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.5162413E-03  (-0.5082679E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0675456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8463
  0.8463  0.8463

  free energy =  -0.179873993457E+04  energy without entropy=  -0.179873993457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0611
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2261: real time      0.2276
  RMM-DIIS:  cpu time      0.8736: real time      0.8798
    ORTHCH:  cpu time      0.0833: real time      0.0836
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2564: real time      1.2655

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.4654884E-04  (-0.5959304E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0675456 magnetization 

  free energy =  -0.179873998112E+04  energy without entropy=  -0.179873998112E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.5802: real time      0.5841
    FORCOR:  cpu time      0.1019: real time      0.1025
    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  =     -1798.73998112 eV

  energy  without entropy=    -1798.73998112  energy(sigma->0) =    -1798.73998112
 
 d Force = 0.7815168E-02[-0.387E-01, 0.544E-01]  d Energy = 0.8023025E-02-0.208E-03
 d Force = 0.2324457E+01[ 0.209E+01, 0.256E+01]  d Ewald  = 0.2324761E+01-0.304E-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     8.998302    1.208719
  FORCE total and by dimension   20.935623    8.880701
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.739981  see above
  kinetic energy EKIN   =        12.566494
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.173488 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.981
    WAVPRE:  cpu time      0.1909: real time      0.1988
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135901.76 KBytes
  max/ min on nodes  :       6998.21       4322.12

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      8.7797: real time      8.8588


--------------------------------------- Iteration    193(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.8976: real time      2.9170
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0221: real time      3.0422

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.4173166E-01  (-0.3151611E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0676459 magnetization 

  free energy =  -0.179878166623E+04  energy without entropy=  -0.179878166623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0822: real time      0.0828
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2260: real time      0.2274
  RMM-DIIS:  cpu time      1.0284: real time      1.0354
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4567: real time      1.4667

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2233474E-02  (-0.2287215E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0687836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6280
  0.6280

  free energy =  -0.179878389971E+04  energy without entropy=  -0.179878389971E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2263: real time      0.2278
  RMM-DIIS:  cpu time      1.1983: real time      1.2067
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6035: real time      1.6145

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.4406837E-03  (-0.4457360E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0694756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6661
  0.6661  0.6661

  free energy =  -0.179878434039E+04  energy without entropy=  -0.179878434039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2828: real time      0.2848
  RMM-DIIS:  cpu time      0.8805: real time      0.8865
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2922: real time      1.3011

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.4999027E-04  (-0.6193979E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0694756 magnetization 

  free energy =  -0.179878439038E+04  energy without entropy=  -0.179878439038E+04


--------------------------------------------------------------------------------------------------------




------------------------ 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      0.6446: real time      0.6483
    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      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.78439038 eV

  energy  without entropy=    -1798.78439038  energy(sigma->0) =    -1798.78439038
 
 d Force = 0.4412886E-01[-0.741E-02, 0.957E-01]  d Energy = 0.4440926E-01-0.280E-03
 d Force = 0.2367708E+01[ 0.212E+01, 0.262E+01]  d Ewald  = 0.2367982E+01-0.274E-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     8.379218    1.173282
  FORCE total and by dimension   20.321848    8.269468
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.784390  see above
  kinetic energy EKIN   =        12.609272
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.175119 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.964 BETA=-0.972
    WAVPRE:  cpu time      0.1890: real time      0.1966
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135905.97 KBytes
  max/ min on nodes  :       6996.69       4324.27

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time      8.7739: real time      8.8422


--------------------------------------- Iteration    194(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7346: real time      2.7539
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8581: real time      2.8784

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.5657636E-01  (-0.2277474E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0692356 magnetization 

  free energy =  -0.179884091675E+04  energy without entropy=  -0.179884091675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      1.0202: real time      1.0277
    ORTHCH:  cpu time      0.0565: 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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4296: real time      1.4397

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2074159E-02  (-0.2112618E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0706018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4691
  0.4691

  free energy =  -0.179884299091E+04  energy without entropy=  -0.179884299091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0652
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2301: real time      0.2314
  RMM-DIIS:  cpu time      1.1918: real time      1.2002
    ORTHCH:  cpu time      0.0563: real time      0.0569
       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      1.6007: real time      1.6168

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.3777835E-03  (-0.3891610E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0714537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6518
  0.6518  0.6518

  free energy =  -0.179884336870E+04  energy without entropy=  -0.179884336870E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0613
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2599: real time      0.2614
  RMM-DIIS:  cpu time      0.8649: real time      0.8713
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2537: real time      1.2624

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) :-0.3809543E-04  (-0.5642325E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0714537 magnetization 

  free energy =  -0.179884340679E+04  energy without entropy=  -0.179884340679E+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      0.5823: real time      0.5856
    FORCOR:  cpu time      0.1015: 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  =     -1798.84340679 eV

  energy  without entropy=    -1798.84340679  energy(sigma->0) =    -1798.84340679
 
 d Force = 0.5883025E-01[ 0.147E-02, 0.116E+00]  d Energy = 0.5901641E-01-0.186E-03
 d Force = 0.2328252E+01[ 0.206E+01, 0.260E+01]  d Ewald  = 0.2328440E+01-0.188E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0755


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.540127    1.130346
  FORCE total and by dimension   19.578159    7.442421
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.843407  see above
  kinetic energy EKIN   =        12.666663
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.176744 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.961 BETA=-0.969
    WAVPRE:  cpu time      0.1906: real time      0.1995
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135907.98 KBytes
  max/ min on nodes  :       6996.15       4322.83

    ORTHCH:  cpu time      0.2222: real time      0.2234
     LOOP+:  cpu time      8.4794: real time      8.5538


--------------------------------------- Iteration    195(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.7372: real time      2.7567
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8619: real time      2.8822

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.4828510E-01  (-0.2194674E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0707927 magnetization 

  free energy =  -0.179889165380E+04  energy without entropy=  -0.179889165380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0853: real time      0.0859
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2264: real time      0.2278
  RMM-DIIS:  cpu time      1.1908: real time      1.5697
    ORTHCH:  cpu time      0.0808: real time      0.0812
       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      1.6500: real time      2.0316

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2444724E-02  (-0.2534825E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0721835 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5599
  0.5599

  free energy =  -0.179889409852E+04  energy without entropy=  -0.179889409852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2459: real time      0.2473
  RMM-DIIS:  cpu time      1.2382: real time      1.2468
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6646: real time      1.6758

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5397359E-03  (-0.5550555E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0731346 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8664
  0.8664  0.8664

  free energy =  -0.179889463826E+04  energy without entropy=  -0.179889463826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0611
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      0.8871: real time      0.8934
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2438: real time      1.2522

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) :-0.3915251E-04  (-0.6809504E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0731346 magnetization 

  free energy =  -0.179889467741E+04  energy without entropy=  -0.179889467741E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.5801: real time      0.5834
    FORCOR:  cpu time      0.1012: 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  =     -1798.89467741 eV

  energy  without entropy=    -1798.89467741  energy(sigma->0) =    -1798.89467741
 
 d Force = 0.5118922E-01[-0.112E-01, 0.114E+00]  d Energy = 0.5127062E-01-0.814E-04
 d Force = 0.2205483E+01[ 0.192E+01, 0.249E+01]  d Ewald  = 0.2205543E+01-0.595E-04


--------------------------------------------------------------------------------------------------------


    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     6.592853    1.089240
  FORCE total and by dimension   18.866188    6.508758
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.894677  see above
  kinetic energy EKIN   =        12.716691
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.177986 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.967 BETA=-0.976
    WAVPRE:  cpu time      0.1922: real time      0.1998
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135898.55 KBytes
  max/ min on nodes  :       6996.79       4320.64

    ORTHCH:  cpu time      0.2225: real time      0.2238
     LOOP+:  cpu time      8.7580: real time      9.1983


--------------------------------------- Iteration    196(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7936: real time      2.8144
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9158: real time      2.9376

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.2327520E-01  (-0.3223549E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0730386 magnetization 

  free energy =  -0.179891791346E+04  energy without entropy=  -0.179891791346E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      1.0209: real time      1.0280
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4284: real time      1.4378

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2673741E-02  (-0.2813225E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0744358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6815
  0.6815

  free energy =  -0.179892058720E+04  energy without entropy=  -0.179892058720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2266: real time      0.2282
  RMM-DIIS:  cpu time      1.1846: real time      1.1926
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5909: real time      1.6015

 eigenvalue-minimisations  :  1757
 total energy-change (2. order) :-0.4889824E-03  (-0.5082013E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0754075 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9065
  0.9065  0.9065

  free energy =  -0.179892107618E+04  energy without entropy=  -0.179892107618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      0.9261: real time      0.9326
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2812: real time      1.2899

 eigenvalue-minimisations  :  1302
 total energy-change (2. order) :-0.4389910E-04  (-0.7785182E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0754075 magnetization 

  free energy =  -0.179892112008E+04  energy without entropy=  -0.179892112008E+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      0.5826: real time      0.5860
    FORCOR:  cpu time      0.3115: real time      0.3160
    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  =     -1798.92112008 eV

  energy  without entropy=    -1798.92112008  energy(sigma->0) =    -1798.92112008
 
 d Force = 0.2650468E-01[-0.386E-01, 0.916E-01]  d Energy = 0.2644267E-01 0.620E-04
 d Force = 0.2015560E+01[ 0.172E+01, 0.231E+01]  d Ewald  = 0.2015481E+01 0.786E-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     5.631919    1.057170
  FORCE total and by dimension   18.310724    5.558270
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.921120  see above
  kinetic energy EKIN   =        12.742548
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.178572 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.1849: real time      0.2230
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135900.52 KBytes
  max/ min on nodes  :       6997.47       4320.23

    ORTHCH:  cpu time      0.2250: real time      0.2263
     LOOP+:  cpu time      8.7623: real time      8.8659


--------------------------------------- Iteration    197(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.9100: real time      2.9306
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0342: real time      3.0557

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.9716448E-02  (-0.3067790E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0770130 magnetization 

  free energy =  -0.179891135973E+04  energy without entropy=  -0.179891135973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.0250: real time      1.0327
    ORTHCH:  cpu time      0.0562: real time      0.0566
       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      1.4347: real time      1.4448

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2635687E-02  (-0.2700457E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0773482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6919
  0.6919

  free energy =  -0.179891399542E+04  energy without entropy=  -0.179891399542E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      1.1805: real time      1.1919
    ORTHCH:  cpu time      0.0557: real time      0.0559
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5864: real time      1.6003

 eigenvalue-minimisations  :  1751
 total energy-change (2. order) :-0.4395714E-03  (-0.4610829E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0777308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7681
  0.7681  0.7681

  free energy =  -0.179891443499E+04  energy without entropy=  -0.179891443499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2288: real time      0.2301
  RMM-DIIS:  cpu time      0.8841: real time      0.8909
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2417: real time      1.2507

 eigenvalue-minimisations  :  1260
 total energy-change (2. order) :-0.5417941E-04  (-0.7169828E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0777308 magnetization 

  free energy =  -0.179891448917E+04  energy without entropy=  -0.179891448917E+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      0.5807: real time      0.5843
    FORCOR:  cpu time      0.1015: real time      0.1020
    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  =     -1798.91448917 eV

  energy  without entropy=    -1798.91448917  energy(sigma->0) =    -1798.91448917
 
 d Force =-0.6513359E-02[-0.720E-01, 0.590E-01]  d Energy =-0.6630909E-02 0.118E-03
 d Force = 0.1786084E+01[ 0.149E+01, 0.208E+01]  d Ewald  = 0.1785897E+01 0.187E-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     5.439851    1.038393
  FORCE total and by dimension   17.985496    5.373469
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.914489  see above
  kinetic energy EKIN   =        12.735985
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.178504 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.007
    WAVPRE:  cpu time      0.1903: real time      0.1986
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135904.28 KBytes
  max/ min on nodes  :       6998.52       4318.20

    ORTHCH:  cpu time      0.2252: real time      0.2265
     LOOP+:  cpu time      8.6384: real time      8.7125


--------------------------------------- Iteration    198(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.7176: real time      2.7358
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8406: real time      2.8597

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.4160090E-01  (-0.3252929E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0805045 magnetization 

  free energy =  -0.179887283409E+04  energy without entropy=  -0.179887283409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0607
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2287: real time      0.2300
  RMM-DIIS:  cpu time      1.0186: real time      1.0257
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4284: real time      1.4387

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2835094E-02  (-0.2882014E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0804526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5776
  0.5776

  free energy =  -0.179887566919E+04  energy without entropy=  -0.179887566919E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2265: real time      0.2278
  RMM-DIIS:  cpu time      1.2064: real time      1.2156
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6113: real time      1.6228

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.5292305E-03  (-0.5536126E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0806925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6529
  0.6529  0.6529

  free energy =  -0.179887619842E+04  energy without entropy=  -0.179887619842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2268: real time      0.2282
  RMM-DIIS:  cpu time      0.9054: real time      0.9117
    ORTHCH:  cpu time      0.0549: real time      0.0552
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2595: real time      1.2680

 eigenvalue-minimisations  :  1282
 total energy-change (2. order) :-0.5565893E-04  (-0.7601389E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0806925 magnetization 

  free energy =  -0.179887625408E+04  energy without entropy=  -0.179887625408E+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      0.6198: real time      0.6234
    FORCOR:  cpu time      0.1141: real time      0.1147
    FORHAR:  cpu time      0.0492: real time      0.0493
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.87625408 eV

  energy  without entropy=    -1798.87625408  energy(sigma->0) =    -1798.87625408
 
 d Force =-0.3818083E-01[-0.102E+00, 0.252E-01]  d Energy =-0.3823509E-01 0.543E-04
 d Force = 0.1549095E+01[ 0.126E+01, 0.184E+01]  d Ewald  = 0.1548844E+01 0.251E-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     5.279344    1.032408
  FORCE total and by dimension   17.881833    5.217558
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.876254  see above
  kinetic energy EKIN   =        12.698277
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.177977 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.022
    WAVPRE:  cpu time      0.1846: real time      0.2297
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135906.69 KBytes
  max/ min on nodes  :       6997.79       4318.50

    ORTHCH:  cpu time      0.2242: real time      0.2254
     LOOP+:  cpu time      8.5235: real time      8.6288


--------------------------------------- Iteration    199(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.6737: real time      2.6920
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.7963: real time      2.8156

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) : 0.6319798E-01  (-0.4070184E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0841022 magnetization 

  free energy =  -0.179881300043E+04  energy without entropy=  -0.179881300043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0956: real time      0.0964
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2230: real time      0.2244
  RMM-DIIS:  cpu time      1.0197: real time      1.0266
    ORTHCH:  cpu time      0.0555: real time      0.0557
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4590: real time      1.4686

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2894506E-02  (-0.2963167E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0835403 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5152
  0.5152

  free energy =  -0.179881589494E+04  energy without entropy=  -0.179881589494E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2303: real time      0.2319
  RMM-DIIS:  cpu time      1.3088: real time      1.3175
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7184: real time      1.7299

 eigenvalue-minimisations  :  1767
 total energy-change (2. order) :-0.5068419E-03  (-0.5255679E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0834969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7598
  0.7598  0.7598

  free energy =  -0.179881640178E+04  energy without entropy=  -0.179881640178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2270: real time      0.2289
  RMM-DIIS:  cpu time      0.9010: real time      0.9072
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2540: real time      1.2639

 eigenvalue-minimisations  :  1287
 total energy-change (2. order) :-0.4916280E-04  (-0.7740671E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0834969 magnetization 

  free energy =  -0.179881645094E+04  energy without entropy=  -0.179881645094E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6166: real time      0.6201
    FORCOR:  cpu time      0.1200: real time      0.1206
    FORHAR:  cpu time      0.0619: real time      0.0620
    MIXING:  cpu time      0.0015: real time      0.0015
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.81645094 eV

  energy  without entropy=    -1798.81645094  energy(sigma->0) =    -1798.81645094
 
 d Force =-0.5974450E-01[-0.119E+00,-0.536E-03]  d Energy =-0.5980313E-01 0.586E-04
 d Force = 0.1333848E+01[ 0.106E+01, 0.161E+01]  d Ewald  = 0.1333608E+01 0.240E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.239666    1.035965
  FORCE total and by dimension   17.943437    5.034796
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.816451  see above
  kinetic energy EKIN   =        12.639356
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.177095 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.020 BETA=-1.029
    WAVPRE:  cpu time      0.1909: real time      0.1985
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135911.24 KBytes
  max/ min on nodes  :       6996.83       4319.48

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.6326: real time      8.7151


--------------------------------------- Iteration    200(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.6000: real time      2.6179
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.7238: real time      2.7425

 eigenvalue-minimisations  :  2580
 total energy-change (2. order) : 0.6943340E-01  (-0.3366537E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0870580 magnetization 

  free energy =  -0.179874696839E+04  energy without entropy=  -0.179874696839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0887: real time      0.0892
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2235: real time      0.2250
  RMM-DIIS:  cpu time      1.0213: real time      1.0283
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4527: real time      1.4622

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2898684E-02  (-0.3034927E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0866575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6181
  0.6181

  free energy =  -0.179874986707E+04  energy without entropy=  -0.179874986707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2254: real time      0.2270
  RMM-DIIS:  cpu time      1.2555: real time      1.2646
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6593: real time      1.6711

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.5810135E-03  (-0.5979762E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0868742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8439
  0.8439  0.8439

  free energy =  -0.179875044808E+04  energy without entropy=  -0.179875044808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0620
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2958: real time      0.2973
  RMM-DIIS:  cpu time      0.9244: real time      0.9315
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3500: real time      1.3594

 eigenvalue-minimisations  :  1318
 total energy-change (2. order) :-0.5051622E-04  (-0.8220945E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0868742 magnetization 

  free energy =  -0.179875049860E+04  energy without entropy=  -0.179875049860E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0504
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5798: real time      0.5838
    FORCOR:  cpu time      0.1017: real time      0.1043
    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  =     -1798.75049860 eV

  energy  without entropy=    -1798.75049860  energy(sigma->0) =    -1798.75049860
 
 d Force =-0.6587611E-01[-0.120E+00,-0.114E-01]  d Energy =-0.6595234E-01 0.762E-04
 d Force = 0.1161362E+01[ 0.898E+00, 0.142E+01]  d Ewald  = 0.1161190E+01 0.172E-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     5.991469    1.043932
  FORCE total and by dimension   18.081426    5.419279
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.750499  see above
  kinetic energy EKIN   =        12.574426
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.176072 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   327.329
 mean temperature <T/S>/<1/S>  :   327.329

 Prediction of Wavefunctions ALPHA= 2.020 BETA=-1.028
    WAVPRE:  cpu time      0.1914: real time      0.2297
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135910.30 KBytes
  max/ min on nodes  :       6997.12       4318.47

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.5239: real time      8.6257


--------------------------------------- Iteration    201(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.9840: real time      3.0053
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1088: real time      3.1310

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.5894827E-01  (-0.4001737E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0905098 magnetization 

  free energy =  -0.179869149981E+04  energy without entropy=  -0.179869149981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0646
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.0300: real time      1.0369
    ORTHCH:  cpu time      0.0558: real time      0.0564
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4382: real time      1.4530

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2862406E-02  (-0.2937489E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0898299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6608
  0.6608

  free energy =  -0.179869436222E+04  energy without entropy=  -0.179869436222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      1.3332: real time      1.3418
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0489: real time      0.0491
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7393: real time      1.7502

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.5492428E-03  (-0.5620242E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0897378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7541
  0.7541  0.7541

  free energy =  -0.179869491146E+04  energy without entropy=  -0.179869491146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2254: real time      0.2268
  RMM-DIIS:  cpu time      0.9181: real time      0.9246
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2712: real time      1.2799

 eigenvalue-minimisations  :  1313
 total energy-change (2. order) :-0.5698218E-04  (-0.7932318E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0897378 magnetization 

  free energy =  -0.179869496844E+04  energy without entropy=  -0.179869496844E+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      0.5794: real time      0.5828
    FORCOR:  cpu time      0.1013: real time      0.1016
    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  =     -1798.69496844 eV

  energy  without entropy=    -1798.69496844  energy(sigma->0) =    -1798.69496844
 
 d Force =-0.5554046E-01[-0.106E+00,-0.523E-02]  d Energy =-0.5553016E-01-0.103E-04
 d Force = 0.1041039E+01[ 0.792E+00, 0.129E+01]  d Ewald  = 0.1040993E+01 0.455E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: 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     6.565223    1.051060
  FORCE total and by dimension   18.204897    5.670793
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.694968  see above
  kinetic energy EKIN   =        12.519731
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.175237 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.020
    WAVPRE:  cpu time      0.1910: real time      0.1985
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135907.30 KBytes
  max/ min on nodes  :       6995.83       4319.93

    ORTHCH:  cpu time      0.2224: real time      0.2243
     LOOP+:  cpu time      8.8948: real time      8.9721


--------------------------------------- Iteration    202(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7485: real time      2.7670
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8741: real time      2.8933

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.3362399E-01  (-0.3509148E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0930355 magnetization 

  free energy =  -0.179866128747E+04  energy without entropy=  -0.179866128747E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0829: real time      0.0834
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2315: real time      0.2331
  RMM-DIIS:  cpu time      1.0806: real time      1.0923
    ORTHCH:  cpu time      0.0895: real time      0.0899
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5513: real time      1.5659

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2294786E-02  (-0.2335975E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0926756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6574
  0.6574

  free energy =  -0.179866358226E+04  energy without entropy=  -0.179866358226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      1.2035: real time      1.2122
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6108: real time      1.6218

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4302932E-03  (-0.4369721E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0926648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6561
  0.6561  0.6561

  free energy =  -0.179866401255E+04  energy without entropy=  -0.179866401255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2271: real time      0.2286
  RMM-DIIS:  cpu time      0.8782: real time      0.8845
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2328: real time      1.2417

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.5252958E-04  (-0.6321770E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0926648 magnetization 

  free energy =  -0.179866406508E+04  energy without entropy=  -0.179866406508E+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      0.5800: real time      0.5834
    FORCOR:  cpu time      0.1006: 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  =     -1798.66406508 eV

  energy  without entropy=    -1798.66406508  energy(sigma->0) =    -1798.66406508
 
 d Force =-0.3111025E-01[-0.783E-01, 0.161E-01]  d Energy =-0.3090336E-01-0.207E-03
 d Force = 0.9702363E+00[ 0.732E+00, 0.121E+01]  d Ewald  = 0.9703574E+00-0.121E-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     6.871288    1.052916
  FORCE total and by dimension   18.237039    5.709443
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.664065  see above
  kinetic energy EKIN   =        12.489168
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.174897 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.008
    WAVPRE:  cpu time      0.1874: real time      0.2339
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135896.55 KBytes
  max/ min on nodes  :       6994.55       4319.19

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.6042: real time      8.7147


--------------------------------------- Iteration    203(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0816: real time      0.0822
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.5948: real time      2.6132
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.7396: real time      2.7590

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) : 0.2920201E-03  (-0.2641866E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0953191 magnetization 

  free energy =  -0.179866372053E+04  energy without entropy=  -0.179866372053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      1.0208: real time      1.0277
    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      0.0514
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4300: real time      1.4393

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2019439E-02  (-0.2074139E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0948075 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6217
  0.6217

  free energy =  -0.179866573997E+04  energy without entropy=  -0.179866573997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2243: real time      0.2257
  RMM-DIIS:  cpu time      1.1975: real time      1.2089
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6005: real time      1.6144

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.4324837E-03  (-0.4382878E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0947323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6499
  0.6499  0.6499

  free energy =  -0.179866617245E+04  energy without entropy=  -0.179866617245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2278: real time      0.2291
  RMM-DIIS:  cpu time      0.9031: real time      0.9091
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.2602: real time      1.2683

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.4268639E-04  (-0.5619206E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0947323 magnetization 

  free energy =  -0.179866621514E+04  energy without entropy=  -0.179866621514E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0578: real time      0.0580
    FORLOC:  cpu time      0.0406: real time      0.0407
    FORNL :  cpu time      0.9876: real time      0.9917
    FORCOR:  cpu time      0.1003: real time      0.1006
    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  =     -1798.66621514 eV

  energy  without entropy=    -1798.66621514  energy(sigma->0) =    -1798.66621514
 
 d Force = 0.1857213E-02[-0.443E-01, 0.480E-01]  d Energy = 0.2150059E-02-0.293E-03
 d Force = 0.9363699E+00[ 0.703E+00, 0.117E+01]  d Ewald  = 0.9366677E+00-0.298E-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     6.881012    1.047248
  FORCE total and by dimension   18.138870    5.511825
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.666215  see above
  kinetic energy EKIN   =        12.491176
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.175039 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.2251: real time      0.2629
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135898.47 KBytes
  max/ min on nodes  :       6993.19       4320.24

    ORTHCH:  cpu time      0.2427: real time      0.2444
     LOOP+:  cpu time      8.8379: real time      8.9364


--------------------------------------- Iteration    204(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time      2.7814: real time      2.8017
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9055: real time      2.9267

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.3402268E-01  (-0.2763961E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0962736 magnetization 

  free energy =  -0.179870019514E+04  energy without entropy=  -0.179870019514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      1.0216: real time      1.0285
    ORTHCH:  cpu time      0.0557: real time      0.0561
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4293: real time      1.4388

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1910060E-02  (-0.1958941E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0964827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5603
  0.5603

  free energy =  -0.179870210520E+04  energy without entropy=  -0.179870210520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2260: real time      0.2274
  RMM-DIIS:  cpu time      1.2076: real time      1.2158
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6130: real time      1.6236

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3934594E-03  (-0.3939181E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0967966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6999
  0.6999  0.6999

  free energy =  -0.179870249866E+04  energy without entropy=  -0.179870249866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      0.8478: real time      0.8545
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2024: real time      1.2114

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) :-0.3858528E-04  (-0.5266129E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0967966 magnetization 

  free energy =  -0.179870253724E+04  energy without entropy=  -0.179870253724E+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      0.5810: real time      0.5844
    FORCOR:  cpu time      0.1013: real time      0.1016
    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  =     -1798.70253724 eV

  energy  without entropy=    -1798.70253724  energy(sigma->0) =    -1798.70253724
 
 d Force = 0.3598842E-01[-0.112E-01, 0.832E-01]  d Energy = 0.3632210E-01-0.334E-03
 d Force = 0.9205496E+00[ 0.686E+00, 0.115E+01]  d Ewald  = 0.9210081E+00-0.459E-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     6.602694    1.034196
  FORCE total and by dimension   17.912793    5.070083
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.702537  see above
  kinetic energy EKIN   =        12.526919
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.175618 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.979
    WAVPRE:  cpu time      0.1953: real time      0.2234
    FEWALD:  cpu time      0.0160: real time      0.0160

 real space projection operators:
  total allocation   :     135897.84 KBytes
  max/ min on nodes  :       6992.84       4319.95

    ORTHCH:  cpu time      0.2262: real time      0.2274
     LOOP+:  cpu time      8.5057: real time      8.5990


--------------------------------------- Iteration    205(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      2.7522: real time      2.7709
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8753: real time      2.8949

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.6243475E-01  (-0.1898931E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0979868 magnetization 

  free energy =  -0.179876493341E+04  energy without entropy=  -0.179876493340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0611
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2282: real time      0.2298
  RMM-DIIS:  cpu time      1.0247: real time      1.0323
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4329: real time      1.4438

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1683364E-02  (-0.1738584E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0980143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5917
  0.5917

  free energy =  -0.179876661677E+04  energy without entropy=  -0.179876661677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0610
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2256: real time      0.2273
  RMM-DIIS:  cpu time      1.2341: real time      1.2428
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6397: real time      1.6511

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3806241E-03  (-0.3839909E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0981156 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7338
  0.7338  0.7338

  free energy =  -0.179876699739E+04  energy without entropy=  -0.179876699739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2265: real time      0.2281
  RMM-DIIS:  cpu time      0.8789: real time      0.8847
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2319: real time      1.2401

 eigenvalue-minimisations  :  1156
 total energy-change (2. order) :-0.3182181E-04  (-0.4707108E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0981156 magnetization 

  free energy =  -0.179876702921E+04  energy without entropy=  -0.179876702921E+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      0.6092: real time      0.6162
    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  =     -1798.76702921 eV

  energy  without entropy=    -1798.76702921  energy(sigma->0) =    -1798.76702921
 
 d Force = 0.6416784E-01[ 0.140E-01, 0.114E+00]  d Energy = 0.6449197E-01-0.324E-03
 d Force = 0.9033559E+00[ 0.662E+00, 0.114E+01]  d Ewald  = 0.9039160E+00-0.560E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: 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     6.084246    1.016154
  FORCE total and by dimension   17.600311    4.397864
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.767029  see above
  kinetic energy EKIN   =        12.590543
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.176486 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.960 BETA=-0.967
    WAVPRE:  cpu time      0.1910: real time      0.1991
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135902.52 KBytes
  max/ min on nodes  :       6992.80       4322.48

    ORTHCH:  cpu time      0.2269: real time      0.2282
     LOOP+:  cpu time      8.5501: real time      8.6256


--------------------------------------- Iteration    206(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7747: real time      2.7939
       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      2.8978: real time      2.9178

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.7967516E-01  (-0.2244458E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0982365 magnetization 

  free energy =  -0.179884667255E+04  energy without entropy=  -0.179884667255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0791: real time      0.0796
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2266: real time      0.2281
  RMM-DIIS:  cpu time      1.0453: real time      1.0524
    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      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4715: real time      1.4812

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1634650E-02  (-0.1687632E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0990704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6172
  0.6172

  free energy =  -0.179884830720E+04  energy without entropy=  -0.179884830720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2825: real time      0.2841
  RMM-DIIS:  cpu time      1.2169: real time      1.2261
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6774: real time      1.6892

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.3149732E-03  (-0.3201243E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0996123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7353
  0.7353  0.7353

  free energy =  -0.179884862218E+04  energy without entropy=  -0.179884862218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0609
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      0.8551: real time      0.8637
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2109: real time      1.2226

 eigenvalue-minimisations  :  1143
 total energy-change (2. order) :-0.2719029E-04  (-0.4216497E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0996123 magnetization 

  free energy =  -0.179884864937E+04  energy without entropy=  -0.179884864937E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0500
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5797: real time      0.5829
    FORCOR:  cpu time      0.1002: real time      0.1006
    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  =     -1798.84864937 eV

  energy  without entropy=    -1798.84864937  energy(sigma->0) =    -1798.84864937
 
 d Force = 0.8124267E-01[ 0.273E-01, 0.135E+00]  d Energy = 0.8162015E-01-0.377E-03
 d Force = 0.8685487E+00[ 0.616E+00, 0.112E+01]  d Ewald  = 0.8691474E+00-0.599E-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     5.404865    0.996705
  FORCE total and by dimension   17.263432    4.097379
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.848649  see above
  kinetic energy EKIN   =        12.671092
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.177557 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.951 BETA=-0.959
    WAVPRE:  cpu time      0.1895: real time      0.2019
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135900.27 KBytes
  max/ min on nodes  :       6990.20       4322.12

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      8.5948: real time      8.6712


--------------------------------------- Iteration    207(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.6864: real time      2.7050
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.8106: real time      2.8302

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.8284736E-01  (-0.1471055E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0993882 magnetization 

  free energy =  -0.179893146954E+04  energy without entropy=  -0.179893146954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0848: real time      0.0854
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      1.0643: real time      1.0744
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4953: real time      1.5080

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1653415E-02  (-0.1706519E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1001243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6411
  0.6411

  free energy =  -0.179893312295E+04  energy without entropy=  -0.179893312295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2281: real time      0.2294
  RMM-DIIS:  cpu time      1.2513: real time      1.2632
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6595: real time      1.6738

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.3944257E-03  (-0.3994123E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1005555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7331
  0.7331  0.7331

  free energy =  -0.179893351738E+04  energy without entropy=  -0.179893351738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2291: real time      0.2304
  RMM-DIIS:  cpu time      0.8041: real time      0.8123
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1612: real time      1.1716

 eigenvalue-minimisations  :  1148
 total energy-change (2. order) :-0.3168489E-04  (-0.4479350E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1005555 magnetization 

  free energy =  -0.179893354906E+04  energy without entropy=  -0.179893354906E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5783: real time      0.5823
    FORCOR:  cpu time      0.0998: real time      0.1004
    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  =     -1798.93354906 eV

  energy  without entropy=    -1798.93354906  energy(sigma->0) =    -1798.93354906
 
 d Force = 0.8465286E-01[ 0.264E-01, 0.143E+00]  d Energy = 0.8489970E-01-0.247E-03
 d Force = 0.8064520E+00[ 0.541E+00, 0.107E+01]  d Ewald  = 0.8070234E+00-0.571E-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     4.675060    0.980435
  FORCE total and by dimension   16.981627    3.955631
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.933549  see above
  kinetic energy EKIN   =        12.755070
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.178479 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.949 BETA=-0.957
    WAVPRE:  cpu time      0.1843: real time      0.2193
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135905.38 KBytes
  max/ min on nodes  :       6990.45       4325.01

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.4549: real time      8.5567


--------------------------------------- Iteration    208(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7163: real time      2.7355
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8407: real time      2.8607

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.7306436E-01  (-0.2259377E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0997282 magnetization 

  free energy =  -0.179900658173E+04  energy without entropy=  -0.179900658173E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0662
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2318: real time      0.2332
  RMM-DIIS:  cpu time      1.0404: real time      1.0475
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4540: real time      1.4681

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1675344E-02  (-0.1742918E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1010454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6327
  0.6327

  free energy =  -0.179900825708E+04  energy without entropy=  -0.179900825708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      1.2046: real time      1.2133
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6129: real time      1.6242

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3309139E-03  (-0.3383559E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1018259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7335
  0.7335  0.7335

  free energy =  -0.179900858799E+04  energy without entropy=  -0.179900858799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2281: real time      0.2294
  RMM-DIIS:  cpu time      0.8324: real time      0.8384
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1885: real time      1.1965

 eigenvalue-minimisations  :  1169
 total energy-change (2. order) :-0.2603971E-04  (-0.4382202E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1018259 magnetization 

  free energy =  -0.179900861403E+04  energy without entropy=  -0.179900861403E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5824: real time      0.5864
    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  =     -1799.00861403 eV

  energy  without entropy=    -1799.00861403  energy(sigma->0) =    -1799.00861403
 
 d Force = 0.7480723E-01[ 0.130E-01, 0.137E+00]  d Energy = 0.7506497E-01-0.258E-03
 d Force = 0.7156707E+00[ 0.437E+00, 0.994E+00]  d Ewald  = 0.7161683E+00-0.498E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0746: real time      0.0749


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.321513    0.971320
  FORCE total and by dimension   16.823749    3.815995
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.008614  see above
  kinetic energy EKIN   =        12.829369
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.179245 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.954 BETA=-0.963
    WAVPRE:  cpu time      0.1849: real time      0.2308
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135907.73 KBytes
  max/ min on nodes  :       6989.11       4327.80

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.4285: real time      8.5408


--------------------------------------- Iteration    209(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.9425: real time      2.9626
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0504: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0671: real time      3.0881

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.5323279E-01  (-0.1801136E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1013468 magnetization 

  free energy =  -0.179906182078E+04  energy without entropy=  -0.179906182078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0813: real time      0.0818
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2734: real time      0.2805
  RMM-DIIS:  cpu time      1.0288: real time      1.0363
    ORTHCH:  cpu time      0.0542: real time      0.0548
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5042: real time      1.5201

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1529141E-02  (-0.1576013E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1023596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5784
  0.5784

  free energy =  -0.179906334992E+04  energy without entropy=  -0.179906334992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2288: real time      0.2301
  RMM-DIIS:  cpu time      1.1984: real time      1.2072
    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      0.0510
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6081: real time      1.6194

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2851407E-03  (-0.2936078E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1028408 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7078
  0.7078  0.7078

  free energy =  -0.179906363506E+04  energy without entropy=  -0.179906363506E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      0.7997: real time      0.8055
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1556: real time      1.1635

 eigenvalue-minimisations  :  1110
 total energy-change (2. order) :-0.2433982E-04  (-0.3823277E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1028408 magnetization 

  free energy =  -0.179906365940E+04  energy without entropy=  -0.179906365940E+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      0.5796: real time      0.5829
    FORCOR:  cpu time      0.1191: real time      0.1198
    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  =     -1799.06365940 eV

  energy  without entropy=    -1799.06365940  energy(sigma->0) =    -1799.06365940
 
 d Force = 0.5479630E-01[-0.956E-02, 0.119E+00]  d Energy = 0.5504537E-01-0.249E-03
 d Force = 0.6018663E+00[ 0.312E+00, 0.891E+00]  d Ewald  = 0.6022411E+00-0.375E-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     4.563257    0.972002
  FORCE total and by dimension   16.835569    3.727417
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.063659  see above
  kinetic energy EKIN   =        12.883925
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.179735 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.977
    WAVPRE:  cpu time      0.2276: real time      0.2358
    FEWALD:  cpu time      0.0090: real time      0.0090

 real space projection operators:
  total allocation   :     135910.54 KBytes
  max/ min on nodes  :       6987.94       4329.27

    ORTHCH:  cpu time      0.2233: real time      0.2247
     LOOP+:  cpu time      8.7294: real time      8.8045


--------------------------------------- Iteration    210(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8402: real time      2.8607
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9622: real time      2.9835

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.2744110E-01  (-0.1499074E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1023858 magnetization 

  free energy =  -0.179909107616E+04  energy without entropy=  -0.179909107616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.0192: real time      1.0262
    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      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4316: real time      1.4411

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1639384E-02  (-0.1694056E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1037497 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5362
  0.5362

  free energy =  -0.179909271555E+04  energy without entropy=  -0.179909271555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      1.2112: real time      1.2198
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6198: real time      1.6308

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3559954E-03  (-0.3675244E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1046010 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6752
  0.6752  0.6752

  free energy =  -0.179909307154E+04  energy without entropy=  -0.179909307154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      0.8090: real time      0.8146
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1647: real time      1.1726

 eigenvalue-minimisations  :  1124
 total energy-change (2. order) :-0.2266845E-04  (-0.4183363E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1046010 magnetization 

  free energy =  -0.179909309421E+04  energy without entropy=  -0.179909309421E+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      0.6158: real time      0.6204
    FORCOR:  cpu time      0.0984: 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  =     -1799.09309421 eV

  energy  without entropy=    -1799.09309421  energy(sigma->0) =    -1799.09309421
 
 d Force = 0.2926094E-01[-0.362E-01, 0.947E-01]  d Energy = 0.2943481E-01-0.174E-03
 d Force = 0.4760968E+00[ 0.179E+00, 0.773E+00]  d Ewald  = 0.4763407E+00-0.244E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0926: 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     4.746608    0.983762
  FORCE total and by dimension   17.039250    3.892881
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.093094  see above
  kinetic energy EKIN   =        12.913273
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.179821 eV

  maximum distance moved by ions :      0.20E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   327.745
 mean temperature <T/S>/<1/S>  :   327.745

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.996
    WAVPRE:  cpu time      0.1929: real time      0.2352
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135917.22 KBytes
  max/ min on nodes  :       6987.74       4331.84

    ORTHCH:  cpu time      0.2232: real time      0.2244
     LOOP+:  cpu time      8.5686: real time      8.6760


--------------------------------------- Iteration    211(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8390: real time      2.8600
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      2.9632: real time      2.9850

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.2094864E-02  (-0.2094037E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1051661 magnetization 

  free energy =  -0.179909516640E+04  energy without entropy=  -0.179909516640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2291: real time      0.2307
  RMM-DIIS:  cpu time      1.0209: real time      1.0278
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0511: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4311: real time      1.4407

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1700544E-02  (-0.1746301E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1057019 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5275
  0.5275

  free energy =  -0.179909686695E+04  energy without entropy=  -0.179909686695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      1.2117: real time      1.2204
    ORTHCH:  cpu time      0.0568: real time      0.0573
       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      1.6210: real time      1.6326

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.3201646E-03  (-0.3269534E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1059544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7392
  0.7392  0.7392

  free energy =  -0.179909718711E+04  energy without entropy=  -0.179909718711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      0.8351: real time      0.8409
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1941: real time      1.2021

 eigenvalue-minimisations  :  1156
 total energy-change (2. order) :-0.2790248E-04  (-0.4429683E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1059544 magnetization 

  free energy =  -0.179909721502E+04  energy without entropy=  -0.179909721502E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0502
    FORLOC:  cpu time      0.0385: real time      0.0385
    FORNL :  cpu time      0.5996: real time      0.6030
    FORCOR:  cpu time      0.1043: real time      0.1048
    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  =     -1799.09721502 eV

  energy  without entropy=    -1799.09721502  energy(sigma->0) =    -1799.09721502
 
 d Force = 0.3984064E-02[-0.608E-01, 0.688E-01]  d Energy = 0.4120807E-02-0.137E-03
 d Force = 0.3520525E+00[ 0.511E-01, 0.653E+00]  d Ewald  = 0.3521552E+00-0.103E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1007: real time      0.1010


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.904479    1.005770
  FORCE total and by dimension   17.420442    4.679940
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.097215  see above
  kinetic energy EKIN   =        12.917663
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.179552 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.016
    WAVPRE:  cpu time      0.2211: real time      0.2283
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135912.58 KBytes
  max/ min on nodes  :       6987.83       4333.95

    ORTHCH:  cpu time      0.2252: real time      0.2266
     LOOP+:  cpu time      8.6269: real time      8.6955


--------------------------------------- Iteration    212(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7275: real time      2.7466
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0504
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8508: real time      2.8706

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1735694E-01  (-0.2518384E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1065747 magnetization 

  free energy =  -0.179907983017E+04  energy without entropy=  -0.179907983017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2262: real time      0.2283
  RMM-DIIS:  cpu time      1.0229: real time      1.0300
    ORTHCH:  cpu time      0.0552: real time      0.0554
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4276: real time      1.4385

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1784961E-02  (-0.1870112E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1075076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6269
  0.6269

  free energy =  -0.179908161514E+04  energy without entropy=  -0.179908161514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2287: real time      0.2303
  RMM-DIIS:  cpu time      1.2224: real time      1.2309
    ORTHCH:  cpu time      0.0766: real time      0.0769
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6512: real time      1.6624

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.3350280E-03  (-0.3415895E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1080014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8345
  0.8345  0.8345

  free energy =  -0.179908195016E+04  energy without entropy=  -0.179908195016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0264: real time      0.0265
    EDDIAG:  cpu time      0.2257: real time      0.2270
  RMM-DIIS:  cpu time      0.8397: real time      0.8465
    ORTHCH:  cpu time      0.0557: real time      0.0559
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2070: real time      1.2160

 eigenvalue-minimisations  :  1178
 total energy-change (2. order) :-0.3009241E-04  (-0.4976180E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1080014 magnetization 

  free energy =  -0.179908198026E+04  energy without entropy=  -0.179908198026E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0775: real time      0.0778
    FORLOC:  cpu time      0.0385: real time      0.0387
    FORNL :  cpu time      0.6487: real time      0.6529
    FORCOR:  cpu time      0.1025: real time      0.1036
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.08198026 eV

  energy  without entropy=    -1799.08198026  energy(sigma->0) =    -1799.08198026
 
 d Force =-0.1526815E-01[-0.779E-01, 0.474E-01]  d Energy =-0.1523476E-01-0.334E-04
 d Force = 0.2426088E+00[-0.588E-01, 0.544E+00]  d Ewald  = 0.2425897E+00 0.192E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: 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     5.747986    1.034617
  FORCE total and by dimension   17.920092    5.487807
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.081980  see above
  kinetic energy EKIN   =        12.903043
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.178937 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.021 BETA=-1.031
    WAVPRE:  cpu time      0.1833: real time      0.2314
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135913.51 KBytes
  max/ min on nodes  :       6985.61       4333.20

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.5650: real time      8.6754


--------------------------------------- Iteration    213(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7852: real time      2.8046
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.9092: real time      2.9295

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.2659583E-01  (-0.2720802E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1090581 magnetization 

  free energy =  -0.179905535433E+04  energy without entropy=  -0.179905535433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0801: real time      0.0808
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      1.0612: real time      1.0684
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0506: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4886: real time      1.4990

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1883426E-02  (-0.1954594E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1093954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6665
  0.6665

  free energy =  -0.179905723776E+04  energy without entropy=  -0.179905723776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2266: real time      0.2280
  RMM-DIIS:  cpu time      1.2137: real time      1.2223
    ORTHCH:  cpu time      0.0551: real time      0.0557
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0902: real time      0.0906
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6610: real time      1.6728

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3858267E-03  (-0.3911184E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1095483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7479
  0.7479  0.7479

  free energy =  -0.179905762359E+04  energy without entropy=  -0.179905762359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0640
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2887: real time      0.2902
  RMM-DIIS:  cpu time      0.8259: real time      0.8316
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2453: real time      1.2551

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.3385443E-04  (-0.4793223E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1095483 magnetization 

  free energy =  -0.179905765744E+04  energy without entropy=  -0.179905765744E+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      0.5792: real time      0.5826
    FORCOR:  cpu time      0.1021: real time      0.1026
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.05765744 eV

  energy  without entropy=    -1799.05765744  energy(sigma->0) =    -1799.05765744
 
 d Force =-0.2435873E-01[-0.842E-01, 0.355E-01]  d Energy =-0.2432282E-01-0.359E-04
 d Force = 0.1572643E+00[-0.142E+00, 0.457E+00]  d Ewald  = 0.1571591E+00 0.105E-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     6.529385    1.066051
  FORCE total and by dimension   18.464553    6.223841
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.057657  see above
  kinetic energy EKIN   =        12.879442
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.178215 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.028 BETA=-1.038
    WAVPRE:  cpu time      0.1897: real time      0.2014
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135916.50 KBytes
  max/ min on nodes  :       6982.32       4333.10

    ORTHCH:  cpu time      0.2227: real time      0.2239
     LOOP+:  cpu time      8.6403: real time      8.7145


--------------------------------------- Iteration    214(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7779: real time      2.7977
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9036: real time      2.9243

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.2345477E-01  (-0.2833382E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1101703 magnetization 

  free energy =  -0.179903416882E+04  energy without entropy=  -0.179903416882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0847: real time      0.0852
    SETDIJ:  cpu time      0.0215: real time      0.0216
    EDDIAG:  cpu time      0.2730: real time      0.2777
  RMM-DIIS:  cpu time      1.0603: real time      1.0677
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0502: real time      0.0506
    MIXING:  cpu time      0.0131: real time      0.0132
    --------------------------------------------
      LOOP:  cpu time      1.5599: real time      1.5734

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2063202E-02  (-0.2108301E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1109488 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6071
  0.6071

  free energy =  -0.179903623202E+04  energy without entropy=  -0.179903623202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.2242: real time      1.2340
    ORTHCH:  cpu time      0.0562: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6336: real time      1.6461

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4380075E-03  (-0.4420042E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1114540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6231
  0.6231  0.6231

  free energy =  -0.179903667003E+04  energy without entropy=  -0.179903667003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      0.8539: real time      0.8604
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2104: real time      1.2193

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.3976777E-04  (-0.5113256E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1114540 magnetization 

  free energy =  -0.179903670980E+04  energy without entropy=  -0.179903670980E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0500
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.5799: real time      0.5835
    FORCOR:  cpu time      0.0983: real time      0.1022
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.03670980 eV

  energy  without entropy=    -1799.03670980  energy(sigma->0) =    -1799.03670980
 
 d Force =-0.2103784E-01[-0.773E-01, 0.353E-01]  d Energy =-0.2094764E-01-0.902E-04
 d Force = 0.9946916E-01[-0.198E+00, 0.397E+00]  d Ewald  = 0.9931738E-01 0.152E-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     7.170220    1.094694
  FORCE total and by dimension   18.960664    6.816924
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.036710  see above
  kinetic energy EKIN   =        12.859090
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.177620 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.026 BETA=-1.034
    WAVPRE:  cpu time      0.1840: real time      0.2187
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135907.52 KBytes
  max/ min on nodes  :       6977.54       4335.27

    ORTHCH:  cpu time      0.2205: real time      0.2218
     LOOP+:  cpu time      8.6320: real time      8.7366


--------------------------------------- Iteration    215(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0106: real time      0.0106
     EDDAV:  cpu time      2.7689: real time      2.7882
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0510: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8933: real time      2.9136

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.8468207E-02  (-0.2529263E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1120029 magnetization 

  free energy =  -0.179902820182E+04  energy without entropy=  -0.179902820182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0660
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2980: real time      0.2996
  RMM-DIIS:  cpu time      1.0203: real time      1.0274
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0512: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5004: real time      1.5150

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2021984E-02  (-0.2060626E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1123917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4996
  0.4996

  free energy =  -0.179903022381E+04  energy without entropy=  -0.179903022381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2273: real time      0.2286
  RMM-DIIS:  cpu time      1.2103: real time      1.2190
    ORTHCH:  cpu time      0.0562: 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      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6173: real time      1.6286

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4590703E-03  (-0.4613326E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1126143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5942
  0.5942  0.5942

  free energy =  -0.179903068288E+04  energy without entropy=  -0.179903068288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2284: real time      0.2297
  RMM-DIIS:  cpu time      0.8511: real time      0.8578
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2071: real time      1.2160

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) :-0.3905448E-04  (-0.5239907E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1126143 magnetization 

  free energy =  -0.179903072193E+04  energy without entropy=  -0.179903072193E+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      0.5773: real time      0.5807
    FORCOR:  cpu time      0.1012: 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  =     -1799.03072193 eV

  energy  without entropy=    -1799.03072193  energy(sigma->0) =    -1799.03072193
 
 d Force =-0.6087800E-02[-0.598E-01, 0.476E-01]  d Energy =-0.5987866E-02-0.999E-04
 d Force = 0.6521101E-01[-0.231E+00, 0.362E+00]  d Ewald  = 0.6507787E-01 0.133E-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     7.598847    1.114942
  FORCE total and by dimension   19.311357    7.202908
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.030722  see above
  kinetic energy EKIN   =        12.853424
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.177298 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.023
    WAVPRE:  cpu time      0.1915: real time      0.1983
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135910.27 KBytes
  max/ min on nodes  :       6976.40       4336.12

    ORTHCH:  cpu time      0.2234: real time      0.2248
     LOOP+:  cpu time      8.5532: real time      8.6258


--------------------------------------- Iteration    216(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.9856: real time      3.0062
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.1082: real time      3.1296

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.1393650E-01  (-0.2718800E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1121409 magnetization 

  free energy =  -0.179904461937E+04  energy without entropy=  -0.179904461937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   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      0.2294
  RMM-DIIS:  cpu time      1.0225: real time      1.0296
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4559: real time      1.4657

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1947093E-02  (-0.2004133E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1132654 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4908
  0.4908

  free energy =  -0.179904656646E+04  energy without entropy=  -0.179904656646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      1.1982: real time      1.2068
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6069: real time      1.6180

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.4001646E-03  (-0.4022393E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1140404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7169
  0.7169  0.7169

  free energy =  -0.179904696663E+04  energy without entropy=  -0.179904696663E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      0.8611: real time      0.8673
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2175: real time      1.2259

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.3213409E-04  (-0.5256959E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1140404 magnetization 

  free energy =  -0.179904699876E+04  energy without entropy=  -0.179904699876E+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      0.5824: real time      0.5865
    FORCOR:  cpu time      0.1004: real time      0.1007
    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  =     -1799.04699876 eV

  energy  without entropy=    -1799.04699876  energy(sigma->0) =    -1799.04699876
 
 d Force = 0.1607606E-01[-0.364E-01, 0.685E-01]  d Energy = 0.1627683E-01-0.201E-03
 d Force = 0.4391575E-01[-0.254E+00, 0.342E+00]  d Ewald  = 0.4383286E-01 0.829E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: 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     7.763050    1.123756
  FORCE total and by dimension   19.464019    7.337842
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.046999  see above
  kinetic energy EKIN   =        12.869533
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.177466 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.1851: real time      0.2215
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135905.01 KBytes
  max/ min on nodes  :       6974.11       4338.40

    ORTHCH:  cpu time      0.2260: real time      0.2272
     LOOP+:  cpu time      8.7258: real time      8.8247


--------------------------------------- Iteration    217(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8042: real time      2.8236
       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      2.9264: real time      2.9467

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.3693489E-01  (-0.2015586E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1131014 magnetization 

  free energy =  -0.179908390152E+04  energy without entropy=  -0.179908390152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2299: real time      0.2315
  RMM-DIIS:  cpu time      1.0232: real time      1.0301
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0521: real time      0.0525
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4356: real time      1.4453

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1816741E-02  (-0.1882604E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1139768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5729
  0.5729

  free energy =  -0.179908571826E+04  energy without entropy=  -0.179908571826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      1.2049: real time      1.2133
    ORTHCH:  cpu time      0.0571: real time      0.0574
       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      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6135: real time      1.6245

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.3900312E-03  (-0.3940900E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1144888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7489
  0.7489  0.7489

  free energy =  -0.179908610829E+04  energy without entropy=  -0.179908610829E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2276: real time      0.2293
  RMM-DIIS:  cpu time      0.8806: real time      0.8890
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2359: real time      1.2467

 eigenvalue-minimisations  :  1155
 total energy-change (2. order) :-0.2880400E-04  (-0.4866418E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1144888 magnetization 

  free energy =  -0.179908613710E+04  energy without entropy=  -0.179908613710E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5772: real time      0.5806
    FORCOR:  cpu time      0.1146: real time      0.1152
    FORHAR:  cpu time      0.0750: real time      0.0752
    MIXING:  cpu time      0.0021: real time      0.0022
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.08613710 eV

  energy  without entropy=    -1799.08613710  energy(sigma->0) =    -1799.08613710
 
 d Force = 0.3894712E-01[-0.143E-01, 0.922E-01]  d Energy = 0.3913833E-01-0.191E-03
 d Force = 0.2142413E-01[-0.282E+00, 0.324E+00]  d Ewald  = 0.2141084E-01 0.133E-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     7.647312    1.120576
  FORCE total and by dimension   19.408946    7.209947
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.086137  see above
  kinetic energy EKIN   =        12.908103
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.178034 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.990
    WAVPRE:  cpu time      0.2036: real time      0.2106
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135916.15 KBytes
  max/ min on nodes  :       6972.03       4339.44

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.5980: real time      8.6679


--------------------------------------- Iteration    218(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7880: real time      2.8081
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9122: real time      2.9332

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.5354287E-01  (-0.2532548E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1123097 magnetization 

  free energy =  -0.179913965117E+04  energy without entropy=  -0.179913965117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.0175: real time      1.0246
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4283: real time      1.4379

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1847971E-02  (-0.1903591E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1140834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6491
  0.6491

  free energy =  -0.179914149914E+04  energy without entropy=  -0.179914149914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      1.1917: real time      1.2004
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6015: real time      1.6128

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.3468832E-03  (-0.3540549E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1151114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7248
  0.7248  0.7248

  free energy =  -0.179914184602E+04  energy without entropy=  -0.179914184602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      0.8275: real time      0.8334
    ORTHCH:  cpu time      0.0581: real time      0.0583
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1861: real time      1.1943

 eigenvalue-minimisations  :  1165
 total energy-change (2. order) :-0.3118216E-04  (-0.4811741E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1151114 magnetization 

  free energy =  -0.179914187720E+04  energy without entropy=  -0.179914187720E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5801: real time      0.5836
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0495: 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  =     -1799.14187720 eV

  energy  without entropy=    -1799.14187720  energy(sigma->0) =    -1799.14187720
 
 d Force = 0.5557046E-01[-0.129E-03, 0.111E+00]  d Energy = 0.5574011E-01-0.170E-03
 d Force =-0.1536583E-01[-0.325E+00, 0.295E+00]  d Ewald  =-0.1533605E-01-0.298E-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     7.262086    1.107443
  FORCE total and by dimension   19.181467    6.834775
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.141877  see above
  kinetic energy EKIN   =        12.962984
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.178893 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.976
    WAVPRE:  cpu time      0.1850: real time      0.2240
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135905.02 KBytes
  max/ min on nodes  :       6971.27       4338.43

    ORTHCH:  cpu time      0.2251: real time      0.2264
     LOOP+:  cpu time      8.4613: real time      8.5927


--------------------------------------- Iteration    219(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7340: real time      2.7536
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8579: real time      2.8784

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.5857665E-01  (-0.2179299E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1130424 magnetization 

  free energy =  -0.179920042267E+04  energy without entropy=  -0.179920042267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2274: real time      0.2290
  RMM-DIIS:  cpu time      1.0268: real time      1.0340
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4346: real time      1.4455

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2007685E-02  (-0.2063011E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1143638 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6653
  0.6653

  free energy =  -0.179920243035E+04  energy without entropy=  -0.179920243035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2264: real time      0.2280
  RMM-DIIS:  cpu time      1.2599: real time      1.2691
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6641: real time      1.6759

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3934847E-03  (-0.4023143E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1150496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6768
  0.6768  0.6768

  free energy =  -0.179920282384E+04  energy without entropy=  -0.179920282384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0118
    EDDIAG:  cpu time      0.2274: real time      0.2289
  RMM-DIIS:  cpu time      0.8480: real time      0.8548
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2049: real time      1.2141

 eigenvalue-minimisations  :  1166
 total energy-change (2. order) :-0.3971153E-04  (-0.5480777E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1150496 magnetization 

  free energy =  -0.179920286355E+04  energy without entropy=  -0.179920286355E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0496
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5772: real time      0.5806
    FORCOR:  cpu time      0.1009: real time      0.1012
    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  =     -1799.20286355 eV

  energy  without entropy=    -1799.20286355  energy(sigma->0) =    -1799.20286355
 
 d Force = 0.6078231E-01[ 0.165E-02, 0.120E+00]  d Energy = 0.6098634E-01-0.204E-03
 d Force =-0.7377599E-01[-0.391E+00, 0.244E+00]  d Ewald  =-0.7374616E-01-0.298E-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     6.659165    1.089086
  FORCE total and by dimension   18.863527    6.261819
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.202864  see above
  kinetic energy EKIN   =        13.022951
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.179912 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.959 BETA=-0.967
    WAVPRE:  cpu time      0.1915: real time      0.2016
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135910.25 KBytes
  max/ min on nodes  :       6970.50       4337.49

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.4964: real time      8.5690


--------------------------------------- Iteration    220(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8040: real time      2.8233
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9270: real time      2.9472

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.5025688E-01  (-0.3197451E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1121430 magnetization 

  free energy =  -0.179925308071E+04  energy without entropy=  -0.179925308071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0887: real time      0.0892
    SETDIJ:  cpu time      0.0287: real time      0.0288
    EDDIAG:  cpu time      0.2934: real time      0.2950
  RMM-DIIS:  cpu time      1.0221: real time      1.0299
    ORTHCH:  cpu time      0.0565: real time      0.0568
       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      1.5422: real time      1.5528

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2375921E-02  (-0.2436410E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1142692 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5668
  0.5668

  free energy =  -0.179925545663E+04  energy without entropy=  -0.179925545663E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      1.2308: real time      1.2432
    ORTHCH:  cpu time      0.0561: real time      0.0565
       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      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6391: real time      1.6542

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) :-0.4083212E-03  (-0.4174697E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1155778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6089
  0.6089  0.6089

  free energy =  -0.179925586495E+04  energy without entropy=  -0.179925586495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0617
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      0.8776: real time      0.8844
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2367: real time      1.2465

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.3989489E-04  (-0.5944860E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1155778 magnetization 

  free energy =  -0.179925590485E+04  energy without entropy=  -0.179925590485E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5809: real time      0.5845
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1799.25590485 eV

  energy  without entropy=    -1799.25590485  energy(sigma->0) =    -1799.25590485
 
 d Force = 0.5277869E-01[-0.961E-02, 0.115E+00]  d Energy = 0.5304130E-01-0.263E-03
 d Force =-0.1523533E+00[-0.475E+00, 0.171E+00]  d Ewald  =-0.1523700E+00 0.167E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.910194    1.071213
  FORCE total and by dimension   18.553959    5.559813
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.255905  see above
  kinetic energy EKIN   =        13.075000
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.180905 eV

  maximum distance moved by ions :      0.19E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   334.423
 mean temperature <T/S>/<1/S>  :   334.423

 Prediction of Wavefunctions ALPHA= 1.958 BETA=-0.966
    WAVPRE:  cpu time      0.1963: real time      0.2112
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135923.95 KBytes
  max/ min on nodes  :       6968.98       4337.20

    ORTHCH:  cpu time      0.2254: real time      0.2267
     LOOP+:  cpu time      8.6921: real time      8.7734


--------------------------------------- Iteration    221(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8036: real time      2.8256
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9285: real time      2.9514

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3068143E-01  (-0.2490223E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1134290 magnetization 

  free energy =  -0.179928654639E+04  energy without entropy=  -0.179928654639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0905: real time      0.0910
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2268: real time      0.2284
  RMM-DIIS:  cpu time      1.0591: real time      1.0663
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4969: real time      1.5067

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2557266E-02  (-0.2597071E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1148976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4468
  0.4468

  free energy =  -0.179928910365E+04  energy without entropy=  -0.179928910365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2288: real time      0.2325
  RMM-DIIS:  cpu time      1.2066: real time      1.2159
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6153: real time      1.6293

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.4995835E-03  (-0.5106227E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1157918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6035
  0.6035  0.6035

  free energy =  -0.179928960324E+04  energy without entropy=  -0.179928960324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      0.8534: real time      0.8595
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2122: real time      1.2209

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.3877906E-04  (-0.6406729E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1157918 magnetization 

  free energy =  -0.179928964202E+04  energy without entropy=  -0.179928964202E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0524: real time      0.0526
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5767: real time      0.5801
    FORCOR:  cpu time      0.1007: 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  =     -1799.28964202 eV

  energy  without entropy=    -1799.28964202  energy(sigma->0) =    -1799.28964202
 
 d Force = 0.3354362E-01[-0.310E-01, 0.981E-01]  d Energy = 0.3373717E-01-0.194E-03
 d Force =-0.2404408E+00[-0.565E+00, 0.844E-01]  d Ewald  =-0.2405427E+00 0.102E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0751: 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     5.076989    1.058406
  FORCE total and by dimension   18.332132    4.786088
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.289642  see above
  kinetic energy EKIN   =        13.108055
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.181587 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.964 BETA=-0.972
    WAVPRE:  cpu time      0.1894: real time      0.1996
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135924.12 KBytes
  max/ min on nodes  :       6969.09       4336.27

    ORTHCH:  cpu time      0.2223: real time      0.2236
     LOOP+:  cpu time      8.5861: real time      8.6656


--------------------------------------- Iteration    222(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.9471: real time      2.9682
       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      3.0703: real time      3.0923

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.5045976E-02  (-0.3011748E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1136074 magnetization 

  free energy =  -0.179929464921E+04  energy without entropy=  -0.179929464921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0661
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      1.0172: real time      1.0243
    ORTHCH:  cpu time      0.0560: real time      0.0564
       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      1.4267: real time      1.4420

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2599323E-02  (-0.2688240E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1153226 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4829
  0.4829

  free energy =  -0.179929724854E+04  energy without entropy=  -0.179929724854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2268: real time      0.2284
  RMM-DIIS:  cpu time      1.2040: real time      1.2127
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0488: real time      0.0490
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6095: real time      1.6208

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) :-0.4770807E-03  (-0.4970624E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1164388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7802
  0.7802  0.7802

  free energy =  -0.179929772562E+04  energy without entropy=  -0.179929772562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0119
    EDDIAG:  cpu time      0.2258: real time      0.2272
  RMM-DIIS:  cpu time      0.8797: real time      0.8860
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2340: real time      1.2430

 eigenvalue-minimisations  :  1267
 total energy-change (2. order) :-0.2759114E-04  (-0.7121267E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1164388 magnetization 

  free energy =  -0.179929775321E+04  energy without entropy=  -0.179929775321E+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      0.5799: real time      0.5834
    FORCOR:  cpu time      0.1174: real time      0.1178
    FORHAR:  cpu time      0.0503: 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  =     -1799.29775321 eV

  energy  without entropy=    -1799.29775321  energy(sigma->0) =    -1799.29775321
 
 d Force = 0.8051819E-02[-0.567E-01, 0.728E-01]  d Energy = 0.8111192E-02-0.594E-04
 d Force =-0.3207248E+00[-0.642E+00, 0.906E-03]  d Ewald  =-0.3209259E+00 0.201E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0752


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.232549    1.053362
  FORCE total and by dimension   18.244768    4.004036
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.297753  see above
  kinetic energy EKIN   =        13.115941
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.181813 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.984
    WAVPRE:  cpu time      0.1840: real time      0.2307
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135931.03 KBytes
  max/ min on nodes  :       6967.28       4337.48

    ORTHCH:  cpu time      0.2225: real time      0.2238
     LOOP+:  cpu time      8.6864: real time      8.8047


--------------------------------------- Iteration    223(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      3.0220: real time      3.0439
       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      3.1460: real time      3.1688

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.2099958E-01  (-0.2319036E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1146793 magnetization 

  free energy =  -0.179927672603E+04  energy without entropy=  -0.179927672603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0856: real time      0.0862
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2267: real time      0.2281
  RMM-DIIS:  cpu time      1.0206: real time      1.0279
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4550: real time      1.4651

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2639187E-02  (-0.2757094E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1162665 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5856
  0.5856

  free energy =  -0.179927936522E+04  energy without entropy=  -0.179927936522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2272: real time      0.2285
  RMM-DIIS:  cpu time      1.2028: real time      1.2112
    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      0.0496
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6094: real time      1.6202

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.4943183E-03  (-0.5165307E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1171673 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8312
  0.8312  0.8312

  free energy =  -0.179927985954E+04  energy without entropy=  -0.179927985954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2600: real time      0.2615
  RMM-DIIS:  cpu time      0.8980: real time      0.9049
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2844: real time      1.2936

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.3534946E-04  (-0.7492505E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1171673 magnetization 

  free energy =  -0.179927989489E+04  energy without entropy=  -0.179927989489E+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      0.5780: real time      0.5814
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1799.27989489 eV

  energy  without entropy=    -1799.27989489  energy(sigma->0) =    -1799.27989489
 
 d Force =-0.1770030E-01[-0.811E-01, 0.457E-01]  d Energy =-0.1785832E-01 0.158E-03
 d Force =-0.3733850E+00[-0.687E+00,-0.600E-01]  d Ewald  =-0.3736765E+00 0.291E-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     4.182831    1.056117
  FORCE total and by dimension   18.292479    3.648474
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.279895  see above
  kinetic energy EKIN   =        13.098384
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.181511 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1907: real time      0.2004
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135933.93 KBytes
  max/ min on nodes  :       6965.94       4337.39

    ORTHCH:  cpu time      0.2250: real time      0.2263
     LOOP+:  cpu time      8.8321: real time      8.9049


--------------------------------------- Iteration    224(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8639: real time      2.8837
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9875: real time      3.0083

 eigenvalue-minimisations  :  2916
 total energy-change (2. order) : 0.4152412E-01  (-0.2646881E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1168240 magnetization 

  free energy =  -0.179923833542E+04  energy without entropy=  -0.179923833542E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2311: real time      0.2327
  RMM-DIIS:  cpu time      1.0213: real time      1.0282
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4329: real time      1.4426

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2713907E-02  (-0.2775643E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1177482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6539
  0.6539

  free energy =  -0.179924104933E+04  energy without entropy=  -0.179924104932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2268: real time      0.2282
  RMM-DIIS:  cpu time      1.2219: real time      1.2307
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0683: real time      0.0687
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6464: real time      1.6579

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.4757457E-03  (-0.4916779E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1183283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7327
  0.7327  0.7327

  free energy =  -0.179924152507E+04  energy without entropy=  -0.179924152507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2270: real time      0.2285
  RMM-DIIS:  cpu time      0.8934: real time      0.8992
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2494: real time      1.2577

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.4734660E-04  (-0.6726231E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1183283 magnetization 

  free energy =  -0.179924157242E+04  energy without entropy=  -0.179924157242E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5805: real time      0.5836
    FORCOR:  cpu time      0.1001: real time      0.1004
    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  =     -1799.24157242 eV

  energy  without entropy=    -1799.24157242  energy(sigma->0) =    -1799.24157242
 
 d Force =-0.3819205E-01[-0.988E-01, 0.224E-01]  d Energy =-0.3832247E-01 0.130E-03
 d Force =-0.3807955E+00[-0.682E+00,-0.796E-01]  d Ewald  =-0.3811421E+00 0.347E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: 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     4.459078    1.064499
  FORCE total and by dimension   18.437656    3.656157
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.241572  see above
  kinetic energy EKIN   =        13.060564
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.181009 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
    WAVPRE:  cpu time      0.1810: real time      0.2261
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135935.33 KBytes
  max/ min on nodes  :       6965.34       4335.95

    ORTHCH:  cpu time      0.2232: real time      0.2244
     LOOP+:  cpu time      8.6421: real time      8.7603


--------------------------------------- Iteration    225(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0586
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.8545: real time      2.8741
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9761: real time      2.9967

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.5286335E-01  (-0.3396332E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1191255 magnetization 

  free energy =  -0.179918866172E+04  energy without entropy=  -0.179918866172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   2)  ---------------------------------------


    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      0.2325
  RMM-DIIS:  cpu time      1.0259: real time      1.0330
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4369: real time      1.4464

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2921531E-02  (-0.2967407E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1195435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6456
  0.6456

  free energy =  -0.179919158325E+04  energy without entropy=  -0.179919158325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2332: real time      0.2346
  RMM-DIIS:  cpu time      1.1995: real time      1.2086
    ORTHCH:  cpu time      0.0656: real time      0.0659
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      0.0667: real time      0.0670
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6423: real time      1.6539

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.5005647E-03  (-0.5129099E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1198308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6249
  0.6249  0.6249

  free energy =  -0.179919208382E+04  energy without entropy=  -0.179919208382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0620
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      0.8787: real time      0.8851
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2363: real time      1.2449

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.5637241E-04  (-0.6883355E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1198308 magnetization 

  free energy =  -0.179919214019E+04  energy without entropy=  -0.179919214019E+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      0.5789: real time      0.5824
    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  =     -1799.19214019 eV

  energy  without entropy=    -1799.19214019  energy(sigma->0) =    -1799.19214019
 
 d Force =-0.4935191E-01[-0.106E+00, 0.773E-02]  d Energy =-0.4943223E-01 0.803E-04
 d Force =-0.3310742E+00[-0.618E+00,-0.443E-01]  d Ewald  =-0.3314335E+00 0.359E-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     4.687487    1.075640
  FORCE total and by dimension   18.630632    3.812800
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.192140  see above
  kinetic energy EKIN   =        13.011689
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.180451 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.010
    WAVPRE:  cpu time      0.1850: real time      0.2367
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135939.22 KBytes
  max/ min on nodes  :       6964.61       4335.05

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time      8.6225: real time      8.7340


--------------------------------------- Iteration    226(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7482: real time      2.7677
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0492: real time      0.0495
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8702: real time      2.8907

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.5277157E-01  (-0.3948676E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1205119 magnetization 

  free energy =  -0.179913931225E+04  energy without entropy=  -0.179913931225E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0714: real time      0.0727
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2288: real time      0.2301
  RMM-DIIS:  cpu time      1.0860: real time      1.0929
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5053: real time      1.5154

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2912256E-02  (-0.2952621E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1211010 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5488
  0.5488

  free energy =  -0.179914222451E+04  energy without entropy=  -0.179914222450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2259: real time      0.2273
  RMM-DIIS:  cpu time      1.2277: real time      1.2368
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6339: real time      1.6453

 eigenvalue-minimisations  :  1751
 total energy-change (2. order) :-0.4474275E-03  (-0.4600705E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1216608 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5854
  0.5854  0.5854

  free energy =  -0.179914267194E+04  energy without entropy=  -0.179914267193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2270: real time      0.2285
  RMM-DIIS:  cpu time      0.8760: real time      0.8820
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2334: real time      1.2416

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.5516557E-04  (-0.6813954E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1216608 magnetization 

  free energy =  -0.179914272710E+04  energy without entropy=  -0.179914272709E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0513
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5828: real time      0.5861
    FORCOR:  cpu time      0.1008: 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  =     -1799.14272710 eV

  energy  without entropy=    -1799.14272709  energy(sigma->0) =    -1799.14272710
 
 d Force =-0.4936800E-01[-0.103E+00, 0.395E-02]  d Energy =-0.4941309E-01 0.451E-04
 d Force =-0.2206969E+00[-0.493E+00, 0.514E-01]  d Ewald  =-0.2210319E+00 0.335E-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     4.849841    1.085966
  FORCE total and by dimension   18.809489    3.959552
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.142727  see above
  kinetic energy EKIN   =        12.962775
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.179952 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.009
    WAVPRE:  cpu time      0.1897: real time      0.1977
    FEWALD:  cpu time      0.0082: real time      0.0083

 real space projection operators:
  total allocation   :     135940.69 KBytes
  max/ min on nodes  :       6962.57       4335.23

    ORTHCH:  cpu time      0.2223: real time      0.2235
     LOOP+:  cpu time      8.5819: real time      8.6515


--------------------------------------- Iteration    227(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8676: real time      2.8879
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9891: real time      3.0102

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.4252192E-01  (-0.3454112E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1227993 magnetization 

  free energy =  -0.179910015001E+04  energy without entropy=  -0.179910014999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0842: real time      0.0848
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2251: real time      0.2266
  RMM-DIIS:  cpu time      1.0673: real time      1.0750
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4969: real time      1.5073

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2953943E-02  (-0.2992663E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1230033 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4547
  0.4547

  free energy =  -0.179910310396E+04  energy without entropy=  -0.179910310393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2266: real time      0.2283
  RMM-DIIS:  cpu time      1.1811: real time      1.2072
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5889: real time      1.6177

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.5164724E-03  (-0.5292750E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1233425 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6176
  0.6176  0.6176

  free energy =  -0.179910362043E+04  energy without entropy=  -0.179910362040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0771
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2273: real time      0.2288
  RMM-DIIS:  cpu time      0.8829: real time      0.8898
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2537: real time      1.2642

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.5327433E-04  (-0.7188936E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1233425 magnetization 

  free energy =  -0.179910367370E+04  energy without entropy=  -0.179910367368E+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      0.5786: real time      0.5825
    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  =     -1799.10367370 eV

  energy  without entropy=    -1799.10367368  energy(sigma->0) =    -1799.10367369
 
 d Force =-0.3899977E-01[-0.893E-01, 0.113E-01]  d Energy =-0.3905340E-01 0.536E-04
 d Force =-0.5497973E-01[-0.314E+00, 0.204E+00]  d Ewald  =-0.5524319E-01 0.263E-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     4.938889    1.092698
  FORCE total and by dimension   18.926085    4.045836
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.103674  see above
  kinetic energy EKIN   =        12.924096
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.179577 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.1918: real time      0.1992
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135948.95 KBytes
  max/ min on nodes  :       6962.72       4336.07

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.6652: real time      8.7531


--------------------------------------- Iteration    228(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8728: real time      2.8967
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9959: real time      3.0206

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2462233E-01  (-0.4088335E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1244811 magnetization 

  free energy =  -0.179907899810E+04  energy without entropy=  -0.179907899796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0836: real time      0.0842
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2248: real time      0.2265
  RMM-DIIS:  cpu time      1.0188: real time      1.0272
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4479: real time      1.4593

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3057054E-02  (-0.3116660E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1248938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4969
  0.4969

  free energy =  -0.179908205515E+04  energy without entropy=  -0.179908205501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2266: real time      0.2281
  RMM-DIIS:  cpu time      1.1968: real time      1.2055
    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      1.6048: real time      1.6161

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.5570378E-03  (-0.5649921E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1253361 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7514
  0.7514  0.7514

  free energy =  -0.179908261219E+04  energy without entropy=  -0.179908261205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2263: real time      0.2292
  RMM-DIIS:  cpu time      0.8875: real time      0.8938
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2412: real time      1.2513

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.5420228E-04  (-0.7769629E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1253361 magnetization 

  free energy =  -0.179908266639E+04  energy without entropy=  -0.179908266626E+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      0.5783: real time      0.5816
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.08266639 eV

  energy  without entropy=    -1799.08266626  energy(sigma->0) =    -1799.08266632
 
 d Force =-0.2091981E-01[-0.691E-01, 0.273E-01]  d Energy =-0.2100732E-01 0.875E-04
 d Force = 0.1534290E+00[-0.964E-01, 0.403E+00]  d Ewald  = 0.1532509E+00 0.178E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.955122    1.094276
  FORCE total and by dimension   18.953421    4.230279
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.082666  see above
  kinetic energy EKIN   =        12.903302
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.179365 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.1864: real time      0.2327
    FEWALD:  cpu time      0.0090: real time      0.0091

 real space projection operators:
  total allocation   :     135951.91 KBytes
  max/ min on nodes  :       6963.51       4336.23

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time      8.6228: real time      8.7370


--------------------------------------- Iteration    229(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7641: real time      2.7828
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8877: real time      2.9071

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.2568367E-02  (-0.3774824E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1263442 magnetization 

  free energy =  -0.179908004382E+04  energy without entropy=  -0.179908004319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0657
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      1.0276: real time      1.0344
    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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4361: real time      1.4512

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3044863E-02  (-0.3121731E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1269337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6433
  0.6433

  free energy =  -0.179908308868E+04  energy without entropy=  -0.179908308802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      1.1992: real time      1.2090
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6047: real time      1.6170

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.5867566E-03  (-0.5928128E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1272690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8059
  0.8059  0.8059

  free energy =  -0.179908367544E+04  energy without entropy=  -0.179908367478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      0.8972: real time      0.9035
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2516: real time      1.2601

 eigenvalue-minimisations  :  1286
 total energy-change (2. order) :-0.6345767E-04  (-0.8202860E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1272690 magnetization 

  free energy =  -0.179908373890E+04  energy without entropy=  -0.179908373826E+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      1.2254: real time      1.2323
    FORCOR:  cpu time      0.1021: real time      0.1025
    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  =     -1799.08373890 eV

  energy  without entropy=    -1799.08373826  energy(sigma->0) =    -1799.08373858
 
 d Force = 0.1096052E-02[-0.463E-01, 0.485E-01]  d Energy = 0.1072508E-02 0.235E-04
 d Force = 0.3860202E+00[ 0.141E+00, 0.631E+00]  d Ewald  = 0.3859351E+00 0.850E-04


--------------------------------------------------------------------------------------------------------


    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     4.923543    1.090401
  FORCE total and by dimension   18.886300    4.398664
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.083739  see above
  kinetic energy EKIN   =        12.904317
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.179422 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.992
    WAVPRE:  cpu time      0.1903: real time      0.2245
    FEWALD:  cpu time      0.0091: real time      0.0092

 real space projection operators:
  total allocation   :     135945.62 KBytes
  max/ min on nodes  :       6961.63       4333.55

    ORTHCH:  cpu time      0.2547: real time      0.2566
     LOOP+:  cpu time      9.2024: real time      9.3058


--------------------------------------- Iteration    230(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.6978: real time      2.7163
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8201: real time      2.8394

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1955817E-01  (-0.4458067E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1278591 magnetization 

  free energy =  -0.179910323361E+04  energy without entropy=  -0.179910323060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0789
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      1.0204: real time      1.0274
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4472: real time      1.4567

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2964864E-02  (-0.3031533E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1288977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7511
  0.7511

  free energy =  -0.179910619848E+04  energy without entropy=  -0.179910619540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0584
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      1.2551: real time      1.2653
    ORTHCH:  cpu time      0.0560: real time      0.0563
       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      1.6605: real time      1.6731

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5286621E-03  (-0.5302849E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1294104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7383
  0.7383  0.7383

  free energy =  -0.179910672714E+04  energy without entropy=  -0.179910672412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2251: real time      0.2266
  RMM-DIIS:  cpu time      0.9119: real time      0.9182
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2644: real time      1.2731

 eigenvalue-minimisations  :  1295
 total energy-change (2. order) :-0.6786908E-04  (-0.7823383E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1294104 magnetization 

  free energy =  -0.179910679501E+04  energy without entropy=  -0.179910679203E+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      0.5790: real time      0.5824
    FORCOR:  cpu time      0.1008: real time      0.1011
    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  =     -1799.10679501 eV

  energy  without entropy=    -1799.10679203  energy(sigma->0) =    -1799.10679352
 
 d Force = 0.2304179E-01[-0.246E-01, 0.706E-01]  d Energy = 0.2305611E-01-0.143E-04
 d Force = 0.6225453E+00[ 0.379E+00, 0.866E+00]  d Ewald  = 0.6225529E+00-0.764E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.995547    1.081696
  FORCE total and by dimension   18.735521    4.412748
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.106795  see above
  kinetic energy EKIN   =        12.927101
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.179694 eV

  maximum distance moved by ions :      0.22E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   336.403
 mean temperature <T/S>/<1/S>  :   336.403

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.988
    WAVPRE:  cpu time      0.1962: real time      0.2627
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135939.37 KBytes
  max/ min on nodes  :       6962.32       4332.14

    ORTHCH:  cpu time      0.2253: real time      0.2266
     LOOP+:  cpu time      8.5344: real time      8.6621


--------------------------------------- Iteration    231(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7256: real time      2.7445
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8512: real time      2.8710

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3815380E-01  (-0.4238250E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1303669 magnetization 

  free energy =  -0.179914488094E+04  energy without entropy=  -0.179914486789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2281: real time      0.2297
  RMM-DIIS:  cpu time      1.0231: real time      1.0301
    ORTHCH:  cpu time      0.0683: real time      0.0686
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0714: real time      0.0718
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4656: real time      1.4755

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2942577E-02  (-0.2985621E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1310936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6964
  0.6964

  free energy =  -0.179914782351E+04  energy without entropy=  -0.179914781052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0640: real time      0.0647
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2458: real time      0.2473
  RMM-DIIS:  cpu time      1.2423: real time      1.2519
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0491: real time      0.0493
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6712: real time      1.6834

 eigenvalue-minimisations  :  1758
 total energy-change (2. order) :-0.5107644E-03  (-0.5114633E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1315191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6309
  0.6309  0.6309

  free energy =  -0.179914833428E+04  energy without entropy=  -0.179914832152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      0.8991: real time      0.9060
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2565: real time      1.2658

 eigenvalue-minimisations  :  1270
 total energy-change (2. order) :-0.6910539E-04  (-0.7591505E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1315191 magnetization 

  free energy =  -0.179914840338E+04  energy without entropy=  -0.179914839071E+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      0.5787: real time      0.5820
    FORCOR:  cpu time      0.1007: 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  =     -1799.14840338 eV

  energy  without entropy=    -1799.14839071  energy(sigma->0) =    -1799.14839704
 
 d Force = 0.4160847E-01[-0.710E-02, 0.903E-01]  d Energy = 0.4160837E-01 0.980E-07
 d Force = 0.8430583E+00[ 0.596E+00, 0.109E+01]  d Ewald  = 0.8431406E+00-0.823E-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     4.936502    1.069959
  FORCE total and by dimension   18.532230    4.285918
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.148403  see above
  kinetic energy EKIN   =        12.968345
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.180058 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.986
    WAVPRE:  cpu time      0.1851: real time      0.2327
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135941.98 KBytes
  max/ min on nodes  :       6963.34       4333.07

    ORTHCH:  cpu time      0.2243: real time      0.2257
     LOOP+:  cpu time      8.5746: real time      8.6826


--------------------------------------- Iteration    232(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0105: real time      0.0106
     EDDAV:  cpu time      2.8694: real time      2.8886
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9925: real time      3.0127

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.5121149E-01  (-0.2866205E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1321902 magnetization 

  free energy =  -0.179919954577E+04  energy without entropy=  -0.179919949710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0621
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.0239: real time      1.0311
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4389: real time      1.4486

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2931246E-02  (-0.2966404E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1333333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4821
  0.4821

  free energy =  -0.179920247702E+04  energy without entropy=  -0.179920242876E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0795
    SETDIJ:  cpu time      0.0144: real time      0.0144
    EDDIAG:  cpu time      0.2678: real time      0.2695
  RMM-DIIS:  cpu time      1.2296: real time      1.2387
    ORTHCH:  cpu time      0.0562: real time      0.0566
       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      1.6997: real time      1.7116

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.6004483E-03  (-0.6028437E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1342094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5520
  0.5520  0.5520

  free energy =  -0.179920307746E+04  energy without entropy=  -0.179920302956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2263: real time      0.2277
  RMM-DIIS:  cpu time      0.8543: real time      0.8608
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2086: real time      1.2174

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.5769458E-04  (-0.7018393E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1342094 magnetization 

  free energy =  -0.179920313516E+04  energy without entropy=  -0.179920308761E+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      0.5783: real time      0.5819
    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  =     -1799.20313516 eV

  energy  without entropy=    -1799.20308761  energy(sigma->0) =    -1799.20311138
 
 d Force = 0.5456615E-01[ 0.428E-02, 0.105E+00]  d Energy = 0.5473178E-01-0.166E-03
 d Force = 0.1030886E+01[ 0.778E+00, 0.128E+01]  d Ewald  = 0.1031033E+01-0.147E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0791: 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     4.767611    1.057229
  FORCE total and by dimension   18.311751    4.038663
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.203135  see above
  kinetic energy EKIN   =        13.022520
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.180615 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1841: real time      0.2162
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135934.02 KBytes
  max/ min on nodes  :       6962.77       4330.29

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.6722: real time      8.7855


--------------------------------------- Iteration    233(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8447: real time      2.8639
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0492: real time      0.0495
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9668: real time      2.9871

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.5843964E-01  (-0.3730932E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1358245 magnetization 

  free energy =  -0.179926151710E+04  energy without entropy=  -0.179926136012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0610
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.0756: real time      1.0865
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4840: real time      1.4988

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2854308E-02  (-0.2898360E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1361407 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3650
  0.3650

  free energy =  -0.179926437141E+04  energy without entropy=  -0.179926421690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2271: real time      0.2287
  RMM-DIIS:  cpu time      1.1957: real time      1.2040
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6018: real time      1.6128

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.5542050E-03  (-0.5556467E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1366210 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6550
  0.6550  0.6550

  free energy =  -0.179926492562E+04  energy without entropy=  -0.179926477219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      0.8809: real time      0.8873
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2373: real time      1.2461

 eigenvalue-minimisations  :  1259
 total energy-change (2. order) :-0.4650297E-04  (-0.7190635E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1366210 magnetization 

  free energy =  -0.179926497212E+04  energy without entropy=  -0.179926482088E+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      0.5790: real time      0.5825
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1799.26497212 eV

  energy  without entropy=    -1799.26482088  energy(sigma->0) =    -1799.26489650
 
 d Force = 0.6154445E-01[ 0.998E-02, 0.113E+00]  d Energy = 0.6183696E-01-0.293E-03
 d Force = 0.1173716E+01[ 0.913E+00, 0.143E+01]  d Ewald  = 0.1173907E+01-0.192E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: 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     4.515058    1.045220
  FORCE total and by dimension   18.103734    3.695107
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.264972  see above
  kinetic energy EKIN   =        13.083716
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.181256 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.990
    WAVPRE:  cpu time      0.1900: real time      0.1982
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135931.52 KBytes
  max/ min on nodes  :       6960.70       4328.35

    ORTHCH:  cpu time      0.2512: real time      0.2525
     LOOP+:  cpu time      8.6548: real time      8.7329


--------------------------------------- Iteration    234(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8694: real time      2.8915
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9953: real time      3.0183

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.6058278E-01  (-0.3368694E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1377819 magnetization 

  free energy =  -0.179932550840E+04  energy without entropy=  -0.179932509603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0862: real time      0.0868
    SETDIJ:  cpu time      0.0114: real time      0.0116
    EDDIAG:  cpu time      0.2233: real time      0.2248
  RMM-DIIS:  cpu time      1.0172: real time      1.0249
    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      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4478: real time      1.4583

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2628960E-02  (-0.2751018E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1388576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5422
  0.5422

  free energy =  -0.179932813736E+04  energy without entropy=  -0.179932773088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0612
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2271: real time      0.2287
  RMM-DIIS:  cpu time      1.1979: real time      1.2070
    ORTHCH:  cpu time      0.0554: real time      0.0556
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6053: real time      1.6182

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) :-0.4776105E-03  (-0.4882148E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1397032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9493
  0.9493  0.9493

  free energy =  -0.179932861497E+04  energy without entropy=  -0.179932820928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2286: real time      0.2303
  RMM-DIIS:  cpu time      0.9248: real time      0.9318
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2827: real time      1.2923

 eigenvalue-minimisations  :  1290
 total energy-change (2. order) :-0.4602386E-04  (-0.7745668E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1397032 magnetization 

  free energy =  -0.179932866099E+04  energy without entropy=  -0.179932826748E+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      0.5937: real time      0.5979
    FORCOR:  cpu time      0.1330: real time      0.1336
    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  =     -1799.32866099 eV

  energy  without entropy=    -1799.32826748  energy(sigma->0) =    -1799.32846423
 
 d Force = 0.6357425E-01[ 0.111E-01, 0.116E+00]  d Energy = 0.6368887E-01-0.115E-03
 d Force = 0.1263894E+01[ 0.994E+00, 0.153E+01]  d Ewald  = 0.1264125E+01-0.230E-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     4.212078    1.035569
  FORCE total and by dimension   17.936575    3.286465
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.328661  see above
  kinetic energy EKIN   =        13.147039
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.181622 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1857: real time      0.2128
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135939.96 KBytes
  max/ min on nodes  :       6961.40       4327.95

    ORTHCH:  cpu time      0.2229: real time      0.2241
     LOOP+:  cpu time      8.7112: real time      8.8058


--------------------------------------- Iteration    235(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time      2.8109: real time      2.8305
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9336: real time      2.9541

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.5888173E-01  (-0.3644298E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1411245 magnetization 

  free energy =  -0.179938749670E+04  energy without entropy=  -0.179938662300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0805: real time      0.0810
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2261: real time      0.2275
  RMM-DIIS:  cpu time      1.0180: real time      1.0252
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4468: real time      1.4564

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2790272E-02  (-0.2947749E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1425775 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7902
  0.7902

  free energy =  -0.179939028697E+04  energy without entropy=  -0.179938935757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2256: real time      0.2272
  RMM-DIIS:  cpu time      1.1903: real time      1.1992
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5958: real time      1.6074

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.5332132E-03  (-0.5376624E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1427668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9000
  0.9000  0.9000

  free energy =  -0.179939082018E+04  energy without entropy=  -0.179938994879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2269: real time      0.2283
  RMM-DIIS:  cpu time      0.9082: real time      0.9145
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2634: real time      1.2722

 eigenvalue-minimisations  :  1279
 total energy-change (2. order) :-0.5241789E-04  (-0.7485605E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1427668 magnetization 

  free energy =  -0.179939087260E+04  energy without entropy=  -0.179938996203E+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      0.5769: real time      0.5804
    FORCOR:  cpu time      0.1023: real time      0.1027
    FORHAR:  cpu time      0.0496: real time      0.0499
    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  =     -1799.39087260 eV

  energy  without entropy=    -1799.38996203  energy(sigma->0) =    -1799.39041731
 
 d Force = 0.6216464E-01[ 0.917E-02, 0.115E+00]  d Energy = 0.6221161E-01-0.470E-04
 d Force = 0.1297925E+01[ 0.102E+01, 0.158E+01]  d Ewald  = 0.1298202E+01-0.277E-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     3.886108    1.028607
  FORCE total and by dimension   17.815991    3.043011
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.390873  see above
  kinetic energy EKIN   =        13.209064
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.181808 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2184: real time      0.2375
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135946.71 KBytes
  max/ min on nodes  :       6962.32       4326.73

    ORTHCH:  cpu time      0.2236: real time      0.2250
     LOOP+:  cpu time      8.6027: real time      8.6836


--------------------------------------- Iteration    236(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7756: real time      2.7949
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8994: real time      2.9195

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.5564562E-01  (-0.3001646E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1461951 magnetization 

  free energy =  -0.179944646581E+04  energy without entropy=  -0.179944478524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0663
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2272: real time      0.2295
  RMM-DIIS:  cpu time      1.0203: real time      1.0271
    ORTHCH:  cpu time      0.0548: real time      0.0551
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4293: real time      1.4445

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2838570E-02  (-0.2887032E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1455285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8165
  0.8165

  free energy =  -0.179944930438E+04  energy without entropy=  -0.179944774309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2271: real time      0.2287
  RMM-DIIS:  cpu time      1.2048: real time      1.2133
    ORTHCH:  cpu time      0.0882: real time      0.0885
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0701: real time      0.0704
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6632: real time      1.6745

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.5880465E-03  (-0.5844782E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1468662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5957
  0.5957  0.5957

  free energy =  -0.179944989242E+04  energy without entropy=  -0.179944818223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2453: real time      0.2467
  RMM-DIIS:  cpu time      0.8952: real time      0.9017
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2688: real time      1.2775

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.6627307E-04  (-0.7085172E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1468662 magnetization 

  free energy =  -0.179944995870E+04  energy without entropy=  -0.179944834391E+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      0.6197: real time      0.6237
    FORCOR:  cpu time      0.1032: real time      0.1037
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.44995870 eV

  energy  without entropy=    -1799.44834391  energy(sigma->0) =    -1799.44915130
 
 d Force = 0.5908631E-01[ 0.608E-02, 0.112E+00]  d Energy = 0.5908610E-01 0.213E-06
 d Force = 0.1274892E+01[ 0.987E+00, 0.156E+01]  d Ewald  = 0.1275238E+01-0.347E-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     3.961531    1.024149
  FORCE total and by dimension   17.738775    2.998500
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.449959  see above
  kinetic energy EKIN   =        13.268118
  kin. lattice  EKIN_LAT=         0.000000  (temperature  343.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.181841 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.1843: real time      0.2348
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135937.26 KBytes
  max/ min on nodes  :       6963.30       4325.28

    ORTHCH:  cpu time      0.2261: real time      0.2275
     LOOP+:  cpu time      8.6375: real time      8.7783


--------------------------------------- Iteration    237(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7607: real time      2.7798
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0508: real time      0.0513
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8850: real time      2.9055

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.5269918E-01  (-0.3435964E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1499398 magnetization 

  free energy =  -0.179950259160E+04  energy without entropy=  -0.179949983090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0835: real time      0.0841
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      1.0633: real time      1.0705
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4948: real time      1.5047

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2800702E-02  (-0.2842051E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1493664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5128
  0.5128

  free energy =  -0.179950539230E+04  energy without entropy=  -0.179950279247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0607
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      1.1986: real time      1.2071
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6061: real time      1.6181

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.5275035E-03  (-0.5342584E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1502548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3480
  0.3480  0.3480

  free energy =  -0.179950591981E+04  energy without entropy=  -0.179950322825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2265: real time      0.2280
  RMM-DIIS:  cpu time      0.8852: real time      0.8914
    ORTHCH:  cpu time      0.0572: real time      0.0577
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2394: real time      1.2481

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.6553829E-04  (-0.7052437E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1502548 magnetization 

  free energy =  -0.179950598535E+04  energy without entropy=  -0.179950333619E+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      0.5794: real time      0.5828
    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  =     -1799.50598535 eV

  energy  without entropy=    -1799.50333619  energy(sigma->0) =    -1799.50466077
 
 d Force = 0.5590211E-01[ 0.307E-02, 0.109E+00]  d Energy = 0.5602665E-01-0.125E-03
 d Force = 0.1194708E+01[ 0.897E+00, 0.149E+01]  d Ewald  = 0.1195145E+01-0.437E-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     4.064448    1.021214
  FORCE total and by dimension   17.687944    3.095861
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.505985  see above
  kinetic energy EKIN   =        13.324051
  kin. lattice  EKIN_LAT=         0.000000  (temperature  344.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.181935 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.1908: real time      0.1986
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135934.34 KBytes
  max/ min on nodes  :       6962.53       4326.85

    ORTHCH:  cpu time      0.2243: real time      0.2255
     LOOP+:  cpu time      8.5640: real time      8.6394


--------------------------------------- Iteration    238(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.6746: real time      2.6930
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.7978: real time      2.8170

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.5067641E-01  (-0.3523735E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1530976 magnetization 

  free energy =  -0.179955659622E+04  energy without entropy=  -0.179955282383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      1.0440: real time      1.0706
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4556: real time      1.4845

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2682773E-02  (-0.2720011E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1545434 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0335
  0.0335

  free energy =  -0.179955927899E+04  energy without entropy=  -0.179955517334E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0739: real time      0.0744
    SETDIJ:  cpu time      0.0178: real time      0.0179
    EDDIAG:  cpu time      0.2461: real time      0.2477
  RMM-DIIS:  cpu time      1.2053: real time      1.2147
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6515: real time      1.6636

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.4805478E-03  (-0.4767976E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1542137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1856
  0.2268  0.1444

  free energy =  -0.179955975954E+04  energy without entropy=  -0.179955569763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      0.8905: real time      0.8970
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2474: real time      1.2561

 eigenvalue-minimisations  :  1261
 total energy-change (2. order) :-0.7508819E-04  (-0.6857885E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1542137 magnetization 

  free energy =  -0.179955983463E+04  energy without entropy=  -0.179955586476E+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      0.5800: real time      0.5834
    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      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.55983463 eV

  energy  without entropy=    -1799.55586476  energy(sigma->0) =    -1799.55784970
 
 d Force = 0.5342467E-01[ 0.878E-03, 0.106E+00]  d Energy = 0.5384928E-01-0.425E-03
 d Force = 0.1057562E+01[ 0.750E+00, 0.136E+01]  d Ewald  = 0.1058115E+01-0.553E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0795


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.071154    1.018289
  FORCE total and by dimension   17.637277    3.088478
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.559835  see above
  kinetic energy EKIN   =        13.377514
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.182320 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.006
    WAVPRE:  cpu time      0.1853: real time      0.2178
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135937.97 KBytes
  max/ min on nodes  :       6963.54       4326.40

    ORTHCH:  cpu time      0.2229: real time      0.2243
     LOOP+:  cpu time      8.4867: real time      8.5999


--------------------------------------- Iteration    239(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0584
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.6682: real time      2.6866
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.7917: real time      2.8110

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.4893761E-01  (-0.2690345E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1578134 magnetization 

  free energy =  -0.179960869715E+04  energy without entropy=  -0.179960300135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2340: real time      0.2357
  RMM-DIIS:  cpu time      1.0486: real time      1.0558
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4628: real time      1.4727

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2680475E-02  (-0.2703128E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1505425 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0359
  0.0359

  free energy =  -0.179961137762E+04  energy without entropy=  -0.179960727858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2263: real time      0.2277
  RMM-DIIS:  cpu time      1.1991: real time      1.2105
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6058: real time      1.6196

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.3863771E-03  (-0.4812198E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1534844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4162
  0.5713  0.2612

  free energy =  -0.179961176400E+04  energy without entropy=  -0.179960707938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2272: real time      0.2288
  RMM-DIIS:  cpu time      0.8883: real time      0.8946
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2429: real time      1.2517

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.9143222E-04  (-0.7169338E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1534844 magnetization 

  free energy =  -0.179961185543E+04  energy without entropy=  -0.179960685141E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0502
    FORLOC:  cpu time      0.0379: real time      0.0385
    FORNL :  cpu time      0.5779: real time      0.5813
    FORCOR:  cpu time      0.1001: real time      0.1005
    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  =     -1799.61185543 eV

  energy  without entropy=    -1799.60685141  energy(sigma->0) =    -1799.60935342
 
 d Force = 0.5137542E-01[-0.134E-02, 0.104E+00]  d Energy = 0.5202080E-01-0.645E-03
 d Force = 0.8623625E+00[ 0.545E+00, 0.118E+01]  d Ewald  = 0.8630689E+00-0.706E-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     4.006991    1.014473
  FORCE total and by dimension   17.571188    2.972882
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.611855  see above
  kinetic energy EKIN   =        13.428895
  kin. lattice  EKIN_LAT=         0.000000  (temperature  347.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.182961 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.003
    WAVPRE:  cpu time      0.1895: real time      0.1990
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135936.12 KBytes
  max/ min on nodes  :       6965.33       4325.24

    ORTHCH:  cpu time      0.2223: real time      0.2236
     LOOP+:  cpu time      8.4364: real time      8.5114


--------------------------------------- Iteration    240(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7337: real time      2.7523
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0490: real time      0.0492
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8562: real time      2.8756

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.4654661E-01  (-0.2857918E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1614153 magnetization 

  free energy =  -0.179965831061E+04  energy without entropy=  -0.179965062268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0618
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2974: real time      0.2992
  RMM-DIIS:  cpu time      1.0229: real time      1.0301
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5025: real time      1.5139

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2383454E-02  (-0.3112052E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1460333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0239
  1.0239

  free energy =  -0.179966069406E+04  energy without entropy=  -0.179965642490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2257: real time      0.2272
  RMM-DIIS:  cpu time      1.1524: real time      1.1607
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5604: real time      1.5712

 eigenvalue-minimisations  :  1695
 total energy-change (2. order) :-0.3549511E-02  (-0.1107768E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2049375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8399
  1.4989  0.1809

  free energy =  -0.179966424358E+04  energy without entropy=  -0.179964829775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2270: real time      0.2285
  RMM-DIIS:  cpu time      1.0286: real time      1.0358
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4361: real time      1.4458

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) : 0.3511241E-02  (-0.3699558E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1536843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9141
  1.7335  0.8388  0.1699

  free energy =  -0.179966073233E+04  energy without entropy=  -0.179965542747E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2260: real time      0.2275
  RMM-DIIS:  cpu time      1.0151: real time      1.0239
    ORTHCH:  cpu time      0.0557: real time      0.0561
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4204: real time      1.4318

 eigenvalue-minimisations  :  1284
 total energy-change (2. order) :-0.1559657E-03  (-0.1063777E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1555788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9785
  1.9349  0.1713  0.9039  0.9039

  free energy =  -0.179966088830E+04  energy without entropy=  -0.179965489708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2244: real time      0.2257
  RMM-DIIS:  cpu time      0.6785: real time      0.6834
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.0304: real time      1.0376

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.3223588E-04  (-0.1227225E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1555788 magnetization 

  free energy =  -0.179966085606E+04  energy without entropy=  -0.179965419939E+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      0.6242: real time      0.6332
    FORCOR:  cpu time      0.1175: real time      0.1179
    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  =     -1799.66085606 eV

  energy  without entropy=    -1799.65419939  energy(sigma->0) =    -1799.65752773
 
 d Force = 0.4863359E-01[-0.465E-02, 0.102E+00]  d Energy = 0.4900063E-01-0.367E-03
 d Force = 0.6072074E+00[ 0.278E+00, 0.936E+00]  d Ewald  = 0.6080801E+00-0.873E-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     3.831176    1.008396
  FORCE total and by dimension   17.465931    2.755281
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.660856  see above
  kinetic energy EKIN   =        13.477455
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.183401 eV

  maximum distance moved by ions :      0.23E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   342.329
 mean temperature <T/S>/<1/S>  :   342.329

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.1929: real time      0.2516
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135933.68 KBytes
  max/ min on nodes  :       6963.82       4323.40

    ORTHCH:  cpu time      0.2212: real time      0.2226
     LOOP+:  cpu time     11.2065: real time     11.3524


--------------------------------------- Iteration    241(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8481: real time      2.8686
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9721: real time      2.9934

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.3914331E-01  (-0.3918969E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1571662 magnetization 

  free energy =  -0.179970003161E+04  energy without entropy=  -0.179969287373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0850: real time      0.0866
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      1.0211: real time      1.0290
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4565: real time      1.4679

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4822801E-02  (-0.3622500E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1939455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1690
  0.1690

  free energy =  -0.179970485441E+04  energy without entropy=  -0.179968986835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2859: real time      0.2882
  RMM-DIIS:  cpu time      1.1655: real time      1.1788
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0701: real time      0.0704
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6502: real time      1.6670

 eigenvalue-minimisations  :  1691
 total energy-change (2. order) : 0.1354491E-02  (-0.5801049E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1602557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1981
  0.2325  0.1636

  free energy =  -0.179970349992E+04  energy without entropy=  -0.179969545525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2271: real time      0.2285
  RMM-DIIS:  cpu time      0.9984: real time      1.0066
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4051: real time      1.4158

 eigenvalue-minimisations  :  1427
 total energy-change (2. order) :-0.9781210E-04  (-0.1042276E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1617022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8601
  0.1578  1.2113  1.2113

  free energy =  -0.179970359773E+04  energy without entropy=  -0.179969516850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2266: real time      0.2284
  RMM-DIIS:  cpu time      0.9540: real time      0.9635
    ORTHCH:  cpu time      0.0558: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3595: real time      1.3721

 eigenvalue-minimisations  :  1410
 total energy-change (2. order) : 0.1599675E-03  (-0.1025906E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1635290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9115
  1.4145  1.4145  0.1580  0.6591

  free energy =  -0.179970343776E+04  energy without entropy=  -0.179969459364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0792
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2237: real time      0.2252
  RMM-DIIS:  cpu time      0.7395: real time      0.7448
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1107: real time      1.1183

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.7681687E-05  (-0.3093926E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1635290 magnetization 

  free energy =  -0.179970344544E+04  energy without entropy=  -0.179969482249E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0493: real time      0.0496
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5786: real time      0.5819
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0492: real time      0.0493
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.70344544 eV

  energy  without entropy=    -1799.69482249  energy(sigma->0) =    -1799.69913397
 
 d Force = 0.4213383E-01[-0.138E-01, 0.980E-01]  d Energy = 0.4258938E-01-0.456E-03
 d Force = 0.2911905E+00[-0.497E-01, 0.632E+00]  d Ewald  = 0.2922316E+00-0.104E-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     3.555233    1.000374
  FORCE total and by dimension   17.326989    2.549358
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.703445  see above
  kinetic energy EKIN   =        13.519460
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.183986 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.1849: real time      0.2336
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135942.36 KBytes
  max/ min on nodes  :       6965.94       4324.84

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time     11.2824: real time     11.4315


--------------------------------------- Iteration    242(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8780: real time      2.8973
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0001: real time      3.0202

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.2655948E-01  (-0.2776522E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1630025 magnetization 

  free energy =  -0.179972999724E+04  energy without entropy=  -0.179971989979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2307: real time      0.2321
  RMM-DIIS:  cpu time      1.0213: real time      1.0285
    ORTHCH:  cpu time      0.0561: real time      0.0564
       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      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4326: real time      1.4422

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2680626E-02  (-0.2690549E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1580585 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4827
  0.4827

  free energy =  -0.179973267786E+04  energy without entropy=  -0.179972368016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2287: real time      0.2303
  RMM-DIIS:  cpu time      1.2025: real time      1.2121
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6112: real time      1.6234

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.5020447E-03  (-0.4856458E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1693966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3212
  0.4592  0.1831

  free energy =  -0.179973317991E+04  energy without entropy=  -0.179972175660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0643
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2294: real time      0.2307
  RMM-DIIS:  cpu time      0.8448: real time      0.8508
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2028: real time      1.2153

 eigenvalue-minimisations  :  1201
 total energy-change (2. order) : 0.4642452E-04  (-0.6402797E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1693966 magnetization 

  free energy =  -0.179973313348E+04  energy without entropy=  -0.179972334052E+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      0.5892: real time      0.5926
    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      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.73313348 eV

  energy  without entropy=    -1799.72334052  energy(sigma->0) =    -1799.72823700
 
 d Force = 0.2905572E-01[-0.298E-01, 0.879E-01]  d Energy = 0.2968804E-01-0.632E-03
 d Force =-0.8493257E-01[-0.438E+00, 0.268E+00]  d Ewald  =-0.8373110E-01-0.120E-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     3.188395    0.991343
  FORCE total and by dimension   17.170556    2.643805
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.733133  see above
  kinetic energy EKIN   =        13.548345
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.184788 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1892: real time      0.2008
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135940.43 KBytes
  max/ min on nodes  :       6967.62       4323.92

    ORTHCH:  cpu time      0.2606: real time      0.2620
     LOOP+:  cpu time      8.6281: real time      8.7055


--------------------------------------- Iteration    243(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0624
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8384: real time      2.8910
       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      2.9646: real time      3.0183

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.4582376E-02  (-0.3399595E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1640131 magnetization 

  free energy =  -0.179973776229E+04  energy without entropy=  -0.179972596120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2329: real time      0.2343
  RMM-DIIS:  cpu time      1.0252: real time      1.0322
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4397: real time      1.4492

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2790120E-02  (-0.2890659E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1603022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4041
  0.4041

  free energy =  -0.179974055241E+04  energy without entropy=  -0.179972966560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0116
    EDDIAG:  cpu time      0.2290: real time      0.2396
  RMM-DIIS:  cpu time      1.1937: real time      1.2021
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6051: real time      1.6256

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.5441986E-03  (-0.5318026E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1689045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2765
  0.2765  0.2765

  free energy =  -0.179974109660E+04  energy without entropy=  -0.179972840908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0858: real time      0.0864
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2524: real time      0.2538
  RMM-DIIS:  cpu time      0.8747: real time      0.8817
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2812: real time      1.2905

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.1636746E-04  (-0.7025375E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1689045 magnetization 

  free energy =  -0.179974111297E+04  energy without entropy=  -0.179972995987E+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      0.5779: real time      0.5814
    FORCOR:  cpu time      0.1007: real time      0.1012
    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  =     -1799.74111297 eV

  energy  without entropy=    -1799.72995987  energy(sigma->0) =    -1799.73553642
 
 d Force = 0.7384887E-02[-0.557E-01, 0.705E-01]  d Energy = 0.7979487E-02-0.595E-03
 d Force =-0.5179347E+00[-0.883E+00,-0.153E+00]  d Ewald  =-0.5166099E+00-0.132E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: 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     2.987975    0.983056
  FORCE total and by dimension   17.027027    2.711010
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.741113  see above
  kinetic energy EKIN   =        13.555599
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.185514 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1916: real time      0.1995
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135947.18 KBytes
  max/ min on nodes  :       6970.16       4325.21

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.6269: real time      8.7396


--------------------------------------- Iteration    244(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0582
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7606: real time      2.7796
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8835: real time      2.9034

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.2709934E-01  (-0.2509977E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1621424 magnetization 

  free energy =  -0.179971399726E+04  energy without entropy=  -0.179970121873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      1.0215: real time      1.0285
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4322: real time      1.4419

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2940370E-02  (-0.2979130E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1774805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2852
  0.2852

  free energy =  -0.179971693763E+04  energy without entropy=  -0.179970084111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2273: real time      0.2289
  RMM-DIIS:  cpu time      1.1859: real time      1.1945
    ORTHCH:  cpu time      0.0908: real time      0.0914
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0506: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6280: real time      1.6398

 eigenvalue-minimisations  :  1751
 total energy-change (2. order) :-0.4069362E-03  (-0.5520401E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1534243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2896
  0.4346  0.1446

  free energy =  -0.179971734457E+04  energy without entropy=  -0.179970639632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2456: real time      0.2478
  RMM-DIIS:  cpu time      0.9247: real time      0.9315
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0109: real time      0.0110
    --------------------------------------------
      LOOP:  cpu time      1.3598: real time      1.3702

 eigenvalue-minimisations  :  1289
 total energy-change (2. order) : 0.1810303E-03  (-0.7929249E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1637829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7001
  0.9798  0.9798  0.1407

  free energy =  -0.179971716354E+04  energy without entropy=  -0.179970392285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0635
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2277: real time      0.2293
  RMM-DIIS:  cpu time      0.8531: real time      0.8670
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2131: real time      1.2293

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) : 0.2041901E-04  (-0.5287477E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1637829 magnetization 

  free energy =  -0.179971714312E+04  energy without entropy=  -0.179970353456E+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      0.5790: real time      0.5823
    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      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.71714312 eV

  energy  without entropy=    -1799.70353456  energy(sigma->0) =    -1799.71033884
 
 d Force =-0.2468205E-01[-0.928E-01, 0.435E-01]  d Energy =-0.2396986E-01-0.712E-03
 d Force =-0.9960407E+00[-0.137E+01,-0.623E+00]  d Ewald  =-0.9946455E+00-0.140E-02


--------------------------------------------------------------------------------------------------------


    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     2.952114    0.977895
  FORCE total and by dimension   16.937644    2.720687
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.717143  see above
  kinetic energy EKIN   =        13.530911
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.186232 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1838: real time      0.2275
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135954.06 KBytes
  max/ min on nodes  :       6972.77       4325.48

    ORTHCH:  cpu time      0.2219: real time      0.2231
     LOOP+:  cpu time      9.8448: real time      9.9678


--------------------------------------- Iteration    245(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time      2.7256: real time      2.7442
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8511: real time      2.8706

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.6859947E-01  (-0.2361788E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1704127 magnetization 

  free energy =  -0.179964856406E+04  energy without entropy=  -0.179963211236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.0220: real time      1.0297
    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      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4327: real time      1.4430

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5495065E-02  (-0.2846610E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1279597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2228
  0.2228

  free energy =  -0.179965405913E+04  energy without entropy=  -0.179964753805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.1922: real time      1.2004
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6018: real time      1.6125

 eigenvalue-minimisations  :  1715
 total energy-change (2. order) : 0.2646028E-02  (-0.5325334E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1708603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4560
  0.7469  0.1652

  free energy =  -0.179965141310E+04  energy without entropy=  -0.179963510420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2259: real time      0.2274
  RMM-DIIS:  cpu time      0.9251: real time      0.9320
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3302: real time      1.3396

 eigenvalue-minimisations  :  1332
 total energy-change (2. order) :-0.1142509E-03  (-0.9169665E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1623593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7469
  0.1629  1.0388  1.0388

  free energy =  -0.179965152735E+04  energy without entropy=  -0.179963702153E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2278: real time      0.2291
  RMM-DIIS:  cpu time      0.6903: real time      0.6949
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.0461: real time      1.0529

 eigenvalue-minimisations  :   943
 total energy-change (2. order) :-0.5861759E-05  (-0.1993493E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1623593 magnetization 

  free energy =  -0.179965153321E+04  energy without entropy=  -0.179963643018E+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      0.5781: real time      0.5823
    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  =     -1799.65153321 eV

  energy  without entropy=    -1799.63643018  energy(sigma->0) =    -1799.64398170
 
 d Force =-0.6668108E-01[-0.140E+00, 0.633E-02]  d Energy =-0.6560990E-01-0.107E-02
 d Force =-0.1500183E+01[-0.188E+01,-0.112E+01]  d Ewald  =-0.1498797E+01-0.139E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.625581    0.980971
  FORCE total and by dimension   16.990908    3.146595
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.651533  see above
  kinetic energy EKIN   =        13.464503
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.187030 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1833: real time      0.2422
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135953.95 KBytes
  max/ min on nodes  :       6973.91       4324.20

    ORTHCH:  cpu time      0.2223: real time      0.2237
     LOOP+:  cpu time      9.5892: real time      9.7161


--------------------------------------- Iteration    246(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0592
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.9014: real time      2.9209
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0233: real time      3.0437

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.1171384E+00  (-0.2604910E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1557038 magnetization 

  free energy =  -0.179953438895E+04  energy without entropy=  -0.179951974655E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0615
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2692: real time      0.2712
  RMM-DIIS:  cpu time      1.0214: real time      1.0282
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4720: real time      1.4828

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9106678E-02  (-0.2853173E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.2444414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1149
  0.1149

  free energy =  -0.179954349563E+04  energy without entropy=  -0.179951329564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.1247: real time      1.1326
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5342: real time      1.5448

 eigenvalue-minimisations  :  1653
 total energy-change (2. order) : 0.7000051E-02  (-0.4941504E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1568736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4527
  0.8084  0.0969

  free energy =  -0.179953649558E+04  energy without entropy=  -0.179952156240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2270: real time      0.2285
  RMM-DIIS:  cpu time      0.9843: real time      0.9912
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3908: real time      1.4002

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.6949159E-03  (-0.1115438E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1616831 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7041
  0.0972  1.0076  1.0076

  free energy =  -0.179953719049E+04  energy without entropy=  -0.179952116404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      0.7371: real time      0.7427
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.0971: real time      1.1050

 eigenvalue-minimisations  :   954
 total energy-change (2. order) :-0.1848402E-04  (-0.2411282E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1616831 magnetization 

  free energy =  -0.179953720898E+04  energy without entropy=  -0.179952054951E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0484: real time      0.0487
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5777: real time      0.5816
    FORCOR:  cpu time      0.1004: real time      0.1007
    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  =     -1799.53720898 eV

  energy  without entropy=    -1799.52054951  energy(sigma->0) =    -1799.52887924
 
 d Force =-0.1153753E+00[-0.192E+00,-0.383E-01]  d Energy =-0.1143242E+00-0.105E-02
 d Force =-0.2005120E+01[-0.238E+01,-0.163E+01]  d Ewald  =-0.2003837E+01-0.128E-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     4.558309    0.995663
  FORCE total and by dimension   17.245382    4.268262
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.537209  see above
  kinetic energy EKIN   =        13.349800
  kin. lattice  EKIN_LAT=         0.000000  (temperature  345.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.187409 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.007
    WAVPRE:  cpu time      0.1843: real time      0.2221
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135941.21 KBytes
  max/ min on nodes  :       6972.95       4324.59

    ORTHCH:  cpu time      0.2268: real time      0.2282
     LOOP+:  cpu time      9.8481: real time      9.9549


--------------------------------------- Iteration    247(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0612
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8710: real time      2.8905
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9963: real time      3.0166

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1665788E+00  (-0.2171447E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1690408 magnetization 

  free energy =  -0.179937061169E+04  energy without entropy=  -0.179935135494E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2297: real time      0.2310
  RMM-DIIS:  cpu time      1.0223: real time      1.0300
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4304: real time      1.4406

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4049530E-02  (-0.2546486E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1327295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1885
  0.1885

  free energy =  -0.179937466123E+04  energy without entropy=  -0.179936381607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2283: real time      0.2300
  RMM-DIIS:  cpu time      1.1563: real time      1.1661
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5669: real time      1.5794

 eigenvalue-minimisations  :  1714
 total energy-change (2. order) : 0.1425219E-02  (-0.4278412E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1700433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3384
  0.5406  0.1362

  free energy =  -0.179937323601E+04  energy without entropy=  -0.179935366635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0940: real time      0.0959
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2840: real time      0.2863
  RMM-DIIS:  cpu time      0.8658: real time      0.8732
    ORTHCH:  cpu time      0.0721: real time      0.0727
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.3296: real time      1.3418

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.6496777E-04  (-0.6736931E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1700433 magnetization 

  free energy =  -0.179937330097E+04  energy without entropy=  -0.179935548293E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0722: real time      0.0725
    FORLOC:  cpu time      0.0399: real time      0.0400
    FORNL :  cpu time      0.5890: real time      0.5922
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1799.37330097 eV

  energy  without entropy=    -1799.35548293  energy(sigma->0) =    -1799.36439195
 
 d Force =-0.1650390E+00[-0.244E+00,-0.857E-01]  d Energy =-0.1639080E+00-0.113E-02
 d Force =-0.2477479E+01[-0.284E+01,-0.211E+01]  d Ewald  =-0.2476386E+01-0.109E-02


--------------------------------------------------------------------------------------------------------


    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     5.714465    1.025998
  FORCE total and by dimension   17.770807    5.545547
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.373301  see above
  kinetic energy EKIN   =        13.185976
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.187325 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.021
    WAVPRE:  cpu time      0.1911: real time      0.1996
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135934.23 KBytes
  max/ min on nodes  :       6974.74       4326.53

    ORTHCH:  cpu time      0.2250: real time      0.2262
     LOOP+:  cpu time      8.6977: real time      8.7727


--------------------------------------- Iteration    248(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0116
     EDDAV:  cpu time      2.7004: real time      2.7193
       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      2.8243: real time      2.8446

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.2087257E+00  (-0.2152132E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1622255 magnetization 

  free energy =  -0.179916451027E+04  energy without entropy=  -0.179914514974E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0792
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2276: real time      0.2289
  RMM-DIIS:  cpu time      1.0230: real time      1.0301
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4495: real time      1.4590

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2625442E-02  (-0.2431683E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1768499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1181
  0.1181

  free energy =  -0.179916713572E+04  energy without entropy=  -0.179914450924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      1.1898: real time      1.1983
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5974: real time      1.6085

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.1518374E-03  (-0.4190237E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1612143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0844
  0.0919  0.0768

  free energy =  -0.179916728755E+04  energy without entropy=  -0.179914783575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      0.8593: real time      0.8653
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2153: real time      1.2238

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.6838590E-04  (-0.5761674E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1612143 magnetization 

  free energy =  -0.179916735594E+04  energy without entropy=  -0.179914763248E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0500
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5798: real time      0.5832
    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  =     -1799.16735594 eV

  energy  without entropy=    -1799.14763248  energy(sigma->0) =    -1799.15749421
 
 d Force =-0.2069544E+00[-0.286E+00,-0.128E+00]  d Energy =-0.2059450E+00-0.101E-02
 d Force =-0.2879797E+01[-0.323E+01,-0.253E+01]  d Ewald  =-0.2878963E+01-0.834E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.024794    1.072314
  FORCE total and by dimension   18.573022    6.930620
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.167356  see above
  kinetic energy EKIN   =        12.980826
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.186530 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.026 BETA=-1.036
    WAVPRE:  cpu time      0.1840: real time      0.2471
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135929.98 KBytes
  max/ min on nodes  :       6973.98       4326.52

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time      8.4188: real time      8.5422


--------------------------------------- Iteration    249(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.6558: real time      2.6748
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.7797: real time      2.7996

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.2319286E+00  (-0.2998872E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1629436 magnetization 

  free energy =  -0.179893535896E+04  energy without entropy=  -0.179891405672E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0646
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      1.0278: real time      1.0349
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0665: real time      0.0668
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.4530: real time      1.4675

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2482153E-02  (-0.2568375E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1603460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2028
  0.2028

  free energy =  -0.179893784111E+04  energy without entropy=  -0.179891702667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0790
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2428: real time      0.2442
  RMM-DIIS:  cpu time      1.1817: real time      1.1904
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6237: real time      1.6351

 eigenvalue-minimisations  :  1758
 total energy-change (2. order) :-0.4838622E-03  (-0.4617530E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1580405 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2074
  0.3547  0.0601

  free energy =  -0.179893832498E+04  energy without entropy=  -0.179891789379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2763: real time      0.2785
  RMM-DIIS:  cpu time      0.8618: real time      0.8679
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2662: real time      1.2753

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.3783662E-04  (-0.6267900E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1580405 magnetization 

  free energy =  -0.179893836281E+04  energy without entropy=  -0.179891736441E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0504
    FORLOC:  cpu time      0.0387: real time      0.0388
    FORNL :  cpu time      0.5831: real time      0.5867
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1798.93836281 eV

  energy  without entropy=    -1798.91736441  energy(sigma->0) =    -1798.92786361
 
 d Force =-0.2300265E+00[-0.305E+00,-0.155E+00]  d Energy =-0.2289931E+00-0.103E-02
 d Force =-0.3174762E+01[-0.350E+01,-0.285E+01]  d Ewald  =-0.3174239E+01-0.523E-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     8.384891    1.132154
  FORCE total and by dimension   19.609475    8.334117
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.938363  see above
  kinetic energy EKIN   =        12.753134
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.185229 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.037 BETA=-1.047
    WAVPRE:  cpu time      0.1916: real time      0.2005
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135931.59 KBytes
  max/ min on nodes  :       6973.67       4326.62

    ORTHCH:  cpu time      0.2238: real time      0.2250
     LOOP+:  cpu time      8.4663: real time      8.5400


--------------------------------------- Iteration    250(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.8074: real time      2.8268
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.9340: real time      2.9542

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.2240276E+00  (-0.2419642E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1801253 magnetization 

  free energy =  -0.179871429736E+04  energy without entropy=  -0.179868774355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0860: real time      0.0871
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.2238: real time      0.2252
  RMM-DIIS:  cpu time      1.0210: real time      1.0283
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4508: real time      1.4611

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2315634E-01  (-0.3639837E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0804721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1891
  0.1891

  free energy =  -0.179873745370E+04  energy without entropy=  -0.179873591644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2263: real time      0.2277
  RMM-DIIS:  cpu time      1.0543: real time      1.0616
    ORTHCH:  cpu time      0.0572: real time      0.0576
       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      1.4630: real time      1.4728

 eigenvalue-minimisations  :  1551
 total energy-change (2. order) : 0.2242450E-01  (-0.7714180E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1449253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4237
  0.5983  0.2491

  free energy =  -0.179871502920E+04  energy without entropy=  -0.179869564242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2270: real time      0.2283
  RMM-DIIS:  cpu time      1.1007: real time      1.1082
    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      0.0510
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5073: real time      1.5183

 eigenvalue-minimisations  :  1614
 total energy-change (2. order) :-0.7115159E-03  (-0.4306360E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1743957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8303
  1.1172  1.1172  0.2564

  free energy =  -0.179871574072E+04  energy without entropy=  -0.179868996981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2271: real time      0.2285
  RMM-DIIS:  cpu time      0.9073: real time      0.9199
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: 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      1.3146: real time      1.3297

 eigenvalue-minimisations  :  1297
 total energy-change (2. order) :-0.2781947E-02  (-0.2701517E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1204636 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9134
  1.5844  1.4153  0.2922  0.3616

  free energy =  -0.179871852267E+04  energy without entropy=  -0.179870628551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0610
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2271: real time      0.2285
  RMM-DIIS:  cpu time      0.7397: real time      0.7449
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1473: real time      1.1549

 eigenvalue-minimisations  :  1001
 total energy-change (2. order) : 0.2814582E-02  (-0.5847554E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1459825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0056
  2.5631  0.2797  0.8619  0.8619  0.4612

  free energy =  -0.179871570808E+04  energy without entropy=  -0.179869647304E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      0.7443: real time      0.7502
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.1518: real time      1.1604

 eigenvalue-minimisations  :   974
 total energy-change (2. order) : 0.1739198E-03  (-0.3095302E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1603990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0268
  2.4273  0.9913  0.9913  1.0208  0.2799  0.4503

  free energy =  -0.179871553416E+04  energy without entropy=  -0.179869288446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2281: real time      0.2294
  RMM-DIIS:  cpu time      0.7019: real time      0.7068
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.0581: real time      1.0651

 eigenvalue-minimisations  :   887
 total energy-change (2. order) :-0.6227171E-04  (-0.3979546E-05)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1603990 magnetization 

  free energy =  -0.179871559644E+04  energy without entropy=  -0.179869332743E+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      0.5788: real time      0.5824
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.71559644 eV

  energy  without entropy=    -1798.69332743  energy(sigma->0) =    -1798.70446194
 
 d Force =-0.2231056E+00[-0.291E+00,-0.155E+00]  d Energy =-0.2227664E+00-0.339E-03
 d Force =-0.3334919E+01[-0.363E+01,-0.304E+01]  d Ewald  =-0.3334676E+01-0.243E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0747: 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     9.650557    1.197228
  FORCE total and by dimension   20.736604    9.623521
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.715596  see above
  kinetic energy EKIN   =        12.532608
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.182989 eV

  maximum distance moved by ions :      0.19E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   342.625
 mean temperature <T/S>/<1/S>  :   342.625

 Prediction of Wavefunctions ALPHA= 2.042 BETA=-1.050
    WAVPRE:  cpu time      0.1927: real time      0.2406
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135933.16 KBytes
  max/ min on nodes  :       6975.68       4325.66

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time     13.3625: real time     13.5117


--------------------------------------- Iteration    251(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.6848: real time      2.7037
       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      2.8084: real time      2.8281

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1802163E+00  (-0.2172851E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1462377 magnetization 

  free energy =  -0.179853531783E+04  energy without entropy=  -0.179851495134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0138: real time      0.0138
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.0219: real time      1.0290
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4337: real time      1.4434

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2921127E-01  (-0.3874507E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.3539011 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0933
  0.0933

  free energy =  -0.179856452910E+04  energy without entropy=  -0.179852086728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      1.0445: real time      1.0520
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4565: real time      1.4666

 eigenvalue-minimisations  :  1545
 total energy-change (2. order) : 0.3229075E-01  (-0.1024306E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1351130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7003
  1.3254  0.0752

  free energy =  -0.179853223835E+04  energy without entropy=  -0.179851442233E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2636: real time      0.2650
  RMM-DIIS:  cpu time      1.0953: real time      1.1030
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5392: real time      1.5495

 eigenvalue-minimisations  :  1525
 total energy-change (2. order) :-0.3804093E-02  (-0.2653972E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1438902 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0269
  0.0756  0.8937  2.1115

  free energy =  -0.179853604244E+04  energy without entropy=  -0.179851578667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2257: real time      0.2271
  RMM-DIIS:  cpu time      0.8578: real time      0.8695
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2623: real time      1.2766

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.2016707E-03  (-0.6991516E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1564190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1078
  2.3751  0.0756  0.9903  0.9903

  free energy =  -0.179853584077E+04  energy without entropy=  -0.179851242190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      0.6807: real time      0.6860
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.0375: real time      1.0450

 eigenvalue-minimisations  :   926
 total energy-change (2. order) :-0.1323034E-04  (-0.1074986E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1564190 magnetization 

  free energy =  -0.179853585400E+04  energy without entropy=  -0.179851172139E+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      0.5799: real time      0.5833
    FORCOR:  cpu time      0.0999: 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  =     -1798.53585400 eV

  energy  without entropy=    -1798.51172139  energy(sigma->0) =    -1798.52378770
 
 d Force =-0.1799198E+00[-0.239E+00,-0.121E+00]  d Energy =-0.1797424E+00-0.177E-03
 d Force =-0.3350185E+01[-0.362E+01,-0.308E+01]  d Ewald  =-0.3350135E+01-0.494E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: 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    10.689508    1.256683
  FORCE total and by dimension   21.766387   10.673405
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.535854  see above
  kinetic energy EKIN   =        12.355090
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.180764 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.037 BETA=-1.044
    WAVPRE:  cpu time      0.1846: real time      0.2164
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135922.58 KBytes
  max/ min on nodes  :       6976.27       4324.56

    ORTHCH:  cpu time      0.2192: real time      0.2206
     LOOP+:  cpu time     10.8634: real time     10.9950


--------------------------------------- Iteration    252(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0607
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      3.0185: real time      3.0393
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0300: real time      0.0304
    --------------------------------------------
      LOOP:  cpu time      3.1702: real time      3.1925

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) : 0.1027374E+00  (-0.2279459E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1603515 magnetization 

  free energy =  -0.179843310334E+04  energy without entropy=  -0.179840695147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0623
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2879: real time      0.2897
  RMM-DIIS:  cpu time      1.0197: real time      1.0272
    ORTHCH:  cpu time      0.0558: real time      0.0562
       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      1.4896: real time      1.5009

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4702528E-02  (-0.1840640E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1099763 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1357
  0.1357

  free energy =  -0.179843780587E+04  energy without entropy=  -0.179842461401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      1.1537: real time      1.1627
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5642: real time      1.5757

 eigenvalue-minimisations  :  1710
 total energy-change (2. order) : 0.3142775E-02  (-0.3405516E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1546368 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4820
  0.8354  0.1286

  free energy =  -0.179843466309E+04  energy without entropy=  -0.179840947560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      0.9099: real time      0.9167
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3183: real time      1.3278

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.1996416E-03  (-0.7575322E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1545798 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0663
  0.1291  1.0655  2.0043

  free energy =  -0.179843486273E+04  energy without entropy=  -0.179840980953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2942: real time      0.2958
  RMM-DIIS:  cpu time      0.7191: real time      0.7252
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1409: real time      1.1495

 eigenvalue-minimisations  :   950
 total energy-change (2. order) :-0.2120927E-05  (-0.1995181E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1545798 magnetization 

  free energy =  -0.179843486486E+04  energy without entropy=  -0.179841026697E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0493: real time      0.0497
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5795: real time      0.5830
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1798.43486486 eV

  energy  without entropy=    -1798.41026697  energy(sigma->0) =    -1798.42256591
 
 d Force =-0.1010010E+00[-0.152E+00,-0.498E-01]  d Energy =-0.1009891E+00-0.118E-04
 d Force =-0.3233806E+01[-0.348E+01,-0.299E+01]  d Ewald  =-0.3233833E+01 0.273E-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    11.340430    1.298677
  FORCE total and by dimension   22.493745   11.328268
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.434865  see above
  kinetic energy EKIN   =        12.255746
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.179119 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.023 BETA=-1.030
    WAVPRE:  cpu time      0.1848: real time      0.2406
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135921.13 KBytes
  max/ min on nodes  :       6976.58       4326.66

    ORTHCH:  cpu time      0.2718: real time      0.2736
     LOOP+:  cpu time     10.0622: real time     10.1941


--------------------------------------- Iteration    253(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.9147: real time      2.9366
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0373: real time      3.0601

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) :-0.1408164E-02  (-0.2328786E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1482826 magnetization 

  free energy =  -0.179843627090E+04  energy without entropy=  -0.179841057138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.0216: real time      1.0292
    ORTHCH:  cpu time      0.0561: real time      0.0566
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4339: real time      1.4443

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1642269E-02  (-0.1736262E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1449599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6797
  0.6797

  free energy =  -0.179843791317E+04  energy without entropy=  -0.179841305505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2303: real time      0.2320
  RMM-DIIS:  cpu time      1.2643: real time      1.2736
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6733: real time      1.6853

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.5892731E-03  (-0.3362634E-03)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1639520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4354
  0.7718  0.0990

  free energy =  -0.179843850244E+04  energy without entropy=  -0.179840936608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0878: real time      0.0896
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2250: real time      0.2265
  RMM-DIIS:  cpu time      0.8634: real time      0.8693
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2966: real time      1.3063

 eigenvalue-minimisations  :  1135
 total energy-change (2. order) : 0.2702499E-03  (-0.4894046E-04)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1474654 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5201
  0.7328  0.7328  0.0946

  free energy =  -0.179843823219E+04  energy without entropy=  -0.179841284471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      0.6767: real time      0.6825
    ORTHCH:  cpu time      0.0561: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.0332: real time      1.0415

 eigenvalue-minimisations  :   933
 total energy-change (2. order) :-0.2871785E-04  (-0.1313316E-04)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1474654 magnetization 

  free energy =  -0.179843826091E+04  energy without entropy=  -0.179841285762E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0493: real time      0.0496
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5807: real time      0.5841
    FORCOR:  cpu time      0.1007: real time      0.1010
    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  =     -1798.43826091 eV

  energy  without entropy=    -1798.41285762  energy(sigma->0) =    -1798.42555926
 
 d Force = 0.3395331E-02[-0.437E-01, 0.505E-01]  d Energy = 0.3396053E-02-0.722E-06
 d Force =-0.3026187E+01[-0.326E+01,-0.279E+01]  d Ewald  =-0.3026180E+01-0.708E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.483469    1.313339
  FORCE total and by dimension   22.747691   11.471129
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.438261  see above
  kinetic energy EKIN   =        12.259557
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.178704 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.009
    WAVPRE:  cpu time      0.1873: real time      0.2004
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135930.36 KBytes
  max/ min on nodes  :       6978.28       4326.22

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      9.8082: real time      9.8970


--------------------------------------- Iteration    254(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.6299: real time      2.6483
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.7550: real time      2.7743

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) :-0.1116733E+00  (-0.1542601E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1377033 magnetization 

  free energy =  -0.179854990552E+04  energy without entropy=  -0.179852428866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1027: real time      0.1033
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2231: real time      0.2245
  RMM-DIIS:  cpu time      1.0206: real time      1.0275
    ORTHCH:  cpu time      0.0577: real time      0.0579
       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      1.4676: real time      1.4771

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1857160E-02  (-0.1775159E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1498064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2055
  0.2055

  free energy =  -0.179855176268E+04  energy without entropy=  -0.179852348594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      1.2566: real time      1.2675
    ORTHCH:  cpu time      0.0566: real time      0.0569
       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      1.6623: real time      1.6758

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3450421E-03  (-0.4325561E-03)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1348238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2671
  0.4356  0.0987

  free energy =  -0.179855210772E+04  energy without entropy=  -0.179852761345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2266: real time      0.2280
  RMM-DIIS:  cpu time      0.7816: real time      0.7873
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.1366: real time      1.1446

 eigenvalue-minimisations  :  1095
 total energy-change (2. order) : 0.8402247E-05  (-0.4184708E-04)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1348238 magnetization 

  free energy =  -0.179855209932E+04  energy without entropy=  -0.179852616416E+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      0.5804: real time      0.5838
    FORCOR:  cpu time      0.1003: real time      0.1009
    FORHAR:  cpu time      0.0511: real time      0.0512
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.55209932 eV

  energy  without entropy=    -1798.52616416  energy(sigma->0) =    -1798.53913174
 
 d Force = 0.1136629E+00[ 0.650E-01, 0.162E+00]  d Energy = 0.1138384E+00-0.176E-03
 d Force =-0.2785755E+01[-0.303E+01,-0.254E+01]  d Ewald  =-0.2785690E+01-0.645E-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    11.092040    1.297529
  FORCE total and by dimension   22.473856   11.075668
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.552099  see above
  kinetic energy EKIN   =        12.372259
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.179840 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.987
    WAVPRE:  cpu time      0.1856: real time      0.2297
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135936.99 KBytes
  max/ min on nodes  :       6979.57       4326.61

    ORTHCH:  cpu time      0.2215: real time      0.2234
     LOOP+:  cpu time      8.3527: real time      8.4573


--------------------------------------- Iteration    255(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7400: real time      2.7587
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8649: real time      2.8845

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.2058197E+00  (-0.2884226E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1315249 magnetization 

  free energy =  -0.179875792742E+04  energy without entropy=  -0.179873126955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0654
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.0198: real time      1.0276
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4299: real time      1.4456

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2660120E-02  (-0.2239620E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1113462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1540
  0.1540

  free energy =  -0.179876058754E+04  energy without entropy=  -0.179873970611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2675: real time      0.2694
  RMM-DIIS:  cpu time      1.1802: real time      1.1890
    ORTHCH:  cpu time      0.0582: real time      0.0584
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6305: real time      1.6423

 eigenvalue-minimisations  :  1754
 total energy-change (2. order) : 0.8006379E-04  (-0.4438017E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1355841 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2376
  0.3648  0.1105

  free energy =  -0.179876050748E+04  energy without entropy=  -0.179873344289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      0.8804: real time      0.8868
    ORTHCH:  cpu time      0.0556: real time      0.0558
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2358: real time      1.2443

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.5423259E-04  (-0.5998710E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1355841 magnetization 

  free energy =  -0.179876056171E+04  energy without entropy=  -0.179873465126E+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      0.5800: real time      0.5837
    FORCOR:  cpu time      0.1010: 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  =     -1798.76056171 eV

  energy  without entropy=    -1798.73465126  energy(sigma->0) =    -1798.74760648
 
 d Force = 0.2080827E+00[ 0.153E+00, 0.263E+00]  d Energy = 0.2084624E+00-0.380E-03
 d Force =-0.2575330E+01[-0.284E+01,-0.231E+01]  d Ewald  =-0.2575273E+01-0.573E-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    10.197567    1.254640
  FORCE total and by dimension   21.731000   10.170298
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.760562  see above
  kinetic energy EKIN   =        12.578205
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.182357 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.959 BETA=-0.967
    WAVPRE:  cpu time      0.1853: real time      0.2248
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135938.10 KBytes
  max/ min on nodes  :       6980.60       4325.76

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.4951: real time      8.6021


--------------------------------------- Iteration    256(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.3331: real time      2.3499
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.4578: real time      2.4754

 eigenvalue-minimisations  :  2220
 total energy-change (2. order) :-0.2651067E+00  (-0.3061289E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.1177125 magnetization 

  free energy =  -0.179902561414E+04  energy without entropy=  -0.179899972704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0841: real time      0.0846
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2265: real time      0.2279
  RMM-DIIS:  cpu time      1.0261: real time      1.0331
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4576: real time      1.4670

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2934196E-02  (-0.2872169E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.1092864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3314
  0.3314

  free energy =  -0.179902854833E+04  energy without entropy=  -0.179900568982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2271: real time      0.2285
  RMM-DIIS:  cpu time      1.1679: real time      1.1790
    ORTHCH:  cpu time      0.0565: real time      0.0568
       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      1.5756: real time      1.5892

 eigenvalue-minimisations  :  1735
 total energy-change (2. order) :-0.5810806E-03  (-0.5253418E-03)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.1351460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2977
  0.4887  0.1067

  free energy =  -0.179902912941E+04  energy without entropy=  -0.179899997186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2259: real time      0.2273
  RMM-DIIS:  cpu time      0.9507: real time      0.9574
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3566: real time      1.3657

 eigenvalue-minimisations  :  1341
 total energy-change (2. order) : 0.1728302E-03  (-0.8781058E-04)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.1200499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4760
  0.6622  0.6622  0.1035

  free energy =  -0.179902895658E+04  energy without entropy=  -0.179900361629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      0.6810: real time      0.6860
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0376: real time      1.0449

 eigenvalue-minimisations  :   937
 total energy-change (2. order) :-0.1359627E-04  (-0.1683649E-04)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.1200499 magnetization 

  free energy =  -0.179902897018E+04  energy without entropy=  -0.179900333427E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0511
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5808: real time      0.5844
    FORCOR:  cpu time      0.1031: real time      0.1398
    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  =     -1799.02897018 eV

  energy  without entropy=    -1799.00333427  energy(sigma->0) =    -1799.01615223
 
 d Force = 0.2682953E+00[ 0.203E+00, 0.334E+00]  d Energy = 0.2684085E+00-0.113E-03
 d Force =-0.2448506E+01[-0.274E+01,-0.216E+01]  d Ewald  =-0.2448587E+01 0.812E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0906: 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     8.920126    1.193685
  FORCE total and by dimension   20.675223    8.868427
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.028970  see above
  kinetic energy EKIN   =        12.843702
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.185268 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.944 BETA=-0.952
    WAVPRE:  cpu time      0.1897: real time      0.1999
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135935.09 KBytes
  max/ min on nodes  :       6980.34       4325.59

    ORTHCH:  cpu time      0.2232: real time      0.2246
     LOOP+:  cpu time      9.2428: real time      9.3579


--------------------------------------- Iteration    257(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.3342: real time      2.3531
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.4568: real time      2.4766

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) :-0.2803690E+00  (-0.3907433E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1040072 magnetization 

  free energy =  -0.179930932558E+04  energy without entropy=  -0.179928456388E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0131: real time      0.0131
    EDDIAG:  cpu time      0.2301: real time      0.2314
  RMM-DIIS:  cpu time      1.0229: real time      1.0301
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4345: real time      1.4441

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3778777E-02  (-0.3851931E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1144862 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4925
  0.4925

  free energy =  -0.179931310435E+04  energy without entropy=  -0.179928631387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2264: real time      0.2277
  RMM-DIIS:  cpu time      1.1799: real time      1.1887
    ORTHCH:  cpu time      0.0555: real time      0.0557
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0506: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5866: real time      1.5978

 eigenvalue-minimisations  :  1755
 total energy-change (2. order) :-0.1041278E-02  (-0.7203090E-03)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0917600 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3322
  0.5432  0.1212

  free energy =  -0.179931414563E+04  energy without entropy=  -0.179929428693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      0.9870: real time      0.9942
    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      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3949: real time      1.4045

 eigenvalue-minimisations  :  1421
 total energy-change (2. order) : 0.4024685E-03  (-0.1102764E-03)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1100255 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4891
  0.6740  0.6740  0.1193

  free energy =  -0.179931374316E+04  energy without entropy=  -0.179928866522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2243: real time      0.2256
  RMM-DIIS:  cpu time      0.6936: real time      0.7049
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.0445: real time      1.0580

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5409733E-05  (-0.2587856E-04)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1100255 magnetization 

  free energy =  -0.179931374857E+04  energy without entropy=  -0.179928864072E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6110: real time      0.6145
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0506: real time      0.0508
    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  =     -1799.31374857 eV

  energy  without entropy=    -1799.28864072  energy(sigma->0) =    -1799.30119465
 
 d Force = 0.2847451E+00[ 0.208E+00, 0.361E+00]  d Energy = 0.2847784E+00-0.333E-04
 d Force =-0.2434754E+01[-0.276E+01,-0.211E+01]  d Ewald  =-0.2435090E+01 0.337E-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     7.426631    1.126803
  FORCE total and by dimension   19.516797    7.324005
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.313749  see above
  kinetic energy EKIN   =        13.125589
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.188160 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 1.937 BETA=-0.946
    WAVPRE:  cpu time      0.1855: real time      0.2211
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135932.88 KBytes
  max/ min on nodes  :       6979.80       4325.45

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      9.2828: real time      9.3938


--------------------------------------- Iteration    258(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.2851: real time      2.3011
       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      2.4127: real time      2.4297

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) :-0.2531455E+00  (-0.4800541E-02)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.0944876 magnetization 

  free energy =  -0.179956688871E+04  energy without entropy=  -0.179954248929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2309: real time      0.2330
  RMM-DIIS:  cpu time      1.0261: real time      1.0333
    ORTHCH:  cpu time      0.0560: real time      0.0567
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4369: real time      1.4476

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4640066E-02  (-0.4396865E-02)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.0806528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3774
  0.3774

  free energy =  -0.179957152878E+04  energy without entropy=  -0.179955231234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2327: real time      0.2341
  RMM-DIIS:  cpu time      1.2315: real time      1.2403
    ORTHCH:  cpu time      0.0557: real time      0.0561
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6441: real time      1.6554

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) :-0.1018994E-02  (-0.8747754E-03)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.1205539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3478
  0.5830  0.1125

  free energy =  -0.179957254777E+04  energy without entropy=  -0.179954273787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0723: real time      0.0728
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2286: real time      0.2302
  RMM-DIIS:  cpu time      1.0152: real time      1.0223
    ORTHCH:  cpu time      0.0582: real time      0.0586
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4384: real time      1.4480

 eigenvalue-minimisations  :  1477
 total energy-change (2. order) : 0.5476800E-03  (-0.1355955E-03)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.0962128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5447
  0.7617  0.7617  0.1106

  free energy =  -0.179957200009E+04  energy without entropy=  -0.179954875077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2717: real time      0.2733
  RMM-DIIS:  cpu time      0.7166: real time      0.7221
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1159: real time      1.1239

 eigenvalue-minimisations  :   988
 total energy-change (2. order) :-0.4292214E-04  (-0.3018194E-04)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.0962128 magnetization 

  free energy =  -0.179957204301E+04  energy without entropy=  -0.179954830272E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0502
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5814: real time      0.5847
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0499: 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  =     -1799.57204301 eV

  energy  without entropy=    -1799.54830272  energy(sigma->0) =    -1799.56017287
 
 d Force = 0.2585509E+00[ 0.173E+00, 0.344E+00]  d Energy = 0.2582944E+00 0.256E-03
 d Force =-0.2535679E+01[-0.289E+01,-0.218E+01]  d Ewald  =-0.2536333E+01 0.654E-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     5.884576    1.066154
  FORCE total and by dimension   18.466326    5.679186
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.572043  see above
  kinetic energy EKIN   =        13.381697
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.190346 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 1.939 BETA=-0.949
    WAVPRE:  cpu time      0.1929: real time      0.2001
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135931.08 KBytes
  max/ min on nodes  :       6980.84       4323.12

    ORTHCH:  cpu time      0.2231: real time      0.2243
     LOOP+:  cpu time      9.3897: real time      9.4644


--------------------------------------- Iteration    259(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.2369: real time      2.2522
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3611: real time      2.3772

 eigenvalue-minimisations  :  2148
 total energy-change (2. order) :-0.1929554E+00  (-0.5410141E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.0821779 magnetization 

  free energy =  -0.179976495552E+04  energy without entropy=  -0.179974256521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0840: real time      0.0846
    SETDIJ:  cpu time      0.0205: real time      0.0206
    EDDIAG:  cpu time      0.3007: real time      0.3023
  RMM-DIIS:  cpu time      1.0363: real time      1.0438
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5511: real time      1.5613

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4593424E-02  (-0.4701764E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.0787995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6093
  0.6093

  free energy =  -0.179976954894E+04  energy without entropy=  -0.179974904498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      1.2035: real time      1.2121
    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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6090: real time      1.6200

 eigenvalue-minimisations  :  1733
 total energy-change (2. order) :-0.1126993E-02  (-0.7292545E-03)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1068927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3638
  0.6044  0.1232

  free energy =  -0.179977067593E+04  energy without entropy=  -0.179974256842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2265: real time      0.2280
  RMM-DIIS:  cpu time      1.0203: real time      1.0275
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4275: real time      1.4374

 eigenvalue-minimisations  :  1475
 total energy-change (2. order) : 0.4936687E-03  (-0.1332007E-03)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.0849380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5185
  0.7213  0.7213  0.1129

  free energy =  -0.179977018226E+04  energy without entropy=  -0.179974837582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2257: real time      0.2271
  RMM-DIIS:  cpu time      0.6999: real time      0.7050
    ORTHCH:  cpu time      0.0556: real time      0.0558
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0529: real time      1.0601

 eigenvalue-minimisations  :   967
 total energy-change (2. order) :-0.2030611E-04  (-0.2829678E-04)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.0849380 magnetization 

  free energy =  -0.179977020257E+04  energy without entropy=  -0.179974811402E+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      0.5803: real time      0.5839
    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  =     -1799.77020257 eV

  energy  without entropy=    -1799.74811402  energy(sigma->0) =    -1799.75915830
 
 d Force = 0.1985897E+00[ 0.108E+00, 0.289E+00]  d Energy = 0.1981596E+00 0.430E-03
 d Force =-0.2730481E+01[-0.311E+01,-0.235E+01]  d Ewald  =-0.2731444E+01 0.962E-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     4.469776    1.019798
  FORCE total and by dimension   17.663426    4.086126
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.770203  see above
  kinetic energy EKIN   =        13.578517
  kin. lattice  EKIN_LAT=         0.000000  (temperature  351.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.191686 eV

  maximum distance moved by ions :      0.34E-02

 Prediction of Wavefunctions ALPHA= 1.949 BETA=-0.959
    WAVPRE:  cpu time      0.1925: real time      0.2004
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135938.84 KBytes
  max/ min on nodes  :       6982.55       4326.41

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      9.3420: real time      9.4191


--------------------------------------- Iteration    260(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.4150: real time      2.4316
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.5414: real time      2.5589

 eigenvalue-minimisations  :  2172
 total energy-change (2. order) :-0.1107470E+00  (-0.6330974E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0708277 magnetization 

  free energy =  -0.179988092927E+04  energy without entropy=  -0.179986067657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0827: real time      0.0842
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2290: real time      0.2303
  RMM-DIIS:  cpu time      1.0229: real time      1.0304
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4545: real time      1.4653

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5342737E-02  (-0.5370133E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0745946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5748
  0.5748

  free energy =  -0.179988627200E+04  energy without entropy=  -0.179986554148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2279: real time      0.2292
  RMM-DIIS:  cpu time      1.1775: real time      1.1862
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5843: real time      1.5954

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) :-0.7324249E-03  (-0.7619648E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0699928 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3893
  0.3893  0.3893

  free energy =  -0.179988700443E+04  energy without entropy=  -0.179986810892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      1.0115: real time      1.0186
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4200: real time      1.4295

 eigenvalue-minimisations  :  1449
 total energy-change (2. order) :-0.9997326E-04  (-0.1328215E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0777711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5245
  0.7211  0.7211  0.1313

  free energy =  -0.179988710440E+04  energy without entropy=  -0.179986585742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2264: real time      0.2278
  RMM-DIIS:  cpu time      0.6915: real time      0.6977
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.0452: real time      1.0535

 eigenvalue-minimisations  :   957
 total energy-change (2. order) : 0.1539392E-04  (-0.1878288E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0777711 magnetization 

  free energy =  -0.179988708901E+04  energy without entropy=  -0.179986667560E+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      0.5784: real time      0.5816
    FORCOR:  cpu time      0.1007: real time      0.1010
    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  =     -1799.88708901 eV

  energy  without entropy=    -1799.86667560  energy(sigma->0) =    -1799.87688230
 
 d Force = 0.1173994E+00[ 0.248E-01, 0.210E+00]  d Energy = 0.1168864E+00 0.513E-03
 d Force =-0.2982294E+01[-0.338E+01,-0.258E+01]  d Ewald  =-0.2983500E+01 0.121E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.753092    0.991688
  FORCE total and by dimension   17.176548    3.343115
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.887089  see above
  kinetic energy EKIN   =        13.694884
  kin. lattice  EKIN_LAT=         0.000000  (temperature  354.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.192205 eV

  maximum distance moved by ions :      0.35E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   332.338
 mean temperature <T/S>/<1/S>  :   332.338

 Prediction of Wavefunctions ALPHA= 1.963 BETA=-0.973
    WAVPRE:  cpu time      0.1917: real time      0.2613
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135940.11 KBytes
  max/ min on nodes  :       6982.62       4329.23

    ORTHCH:  cpu time      0.2235: real time      0.2249
     LOOP+:  cpu time      9.4205: real time      9.5577


--------------------------------------- Iteration    261(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.3683: real time      2.3840
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.4923: real time      2.5088

 eigenvalue-minimisations  :  2196
 total energy-change (2. order) :-0.2119918E-01  (-0.6642276E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0620225 magnetization 

  free energy =  -0.179990830358E+04  energy without entropy=  -0.179988962850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0617
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.0283: real time      1.0352
    ORTHCH:  cpu time      0.0564: real time      0.0567
       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      1.4414: real time      1.4508

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5819618E-02  (-0.5691308E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0521569 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4666
  0.4666

  free energy =  -0.179991412320E+04  energy without entropy=  -0.179989983184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2256: real time      0.2276
  RMM-DIIS:  cpu time      1.1663: real time      1.1745
    ORTHCH:  cpu time      0.0576: real time      0.0578
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5719: real time      1.5834

 eigenvalue-minimisations  :  1729
 total energy-change (2. order) :-0.9801679E-03  (-0.8242165E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0829399 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3165
  0.4887  0.1444

  free energy =  -0.179991510336E+04  energy without entropy=  -0.179989118551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2265: real time      0.2280
  RMM-DIIS:  cpu time      1.0645: real time      1.0716
    ORTHCH:  cpu time      0.0694: real time      0.0698
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4859: real time      1.4956

 eigenvalue-minimisations  :  1500
 total energy-change (2. order) : 0.4240191E-03  (-0.1544346E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0631016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5239
  0.7163  0.7163  0.1392

  free energy =  -0.179991467935E+04  energy without entropy=  -0.179989718662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2416: real time      0.2430
  RMM-DIIS:  cpu time      1.2480: real time      1.2582
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6184: real time      1.6310

 eigenvalue-minimisations  :   983
 total energy-change (2. order) :-0.2761594E-04  (-0.3092807E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0631016 magnetization 

  free energy =  -0.179991470696E+04  energy without entropy=  -0.179989668327E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0830: real time      0.0834
    FORLOC:  cpu time      0.0494: real time      0.0495
    FORNL :  cpu time      0.6248: real time      0.6292
    FORCOR:  cpu time      0.1013: 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  =     -1799.91470696 eV

  energy  without entropy=    -1799.89668327  energy(sigma->0) =    -1799.90569512
 
 d Force = 0.2810357E-01[-0.626E-01, 0.119E+00]  d Energy = 0.2761795E-01 0.486E-03
 d Force =-0.3248532E+01[-0.365E+01,-0.285E+01]  d Ewald  =-0.3249869E+01 0.134E-02


--------------------------------------------------------------------------------------------------------


    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     3.858382    0.981880
  FORCE total and by dimension   17.006663    3.480367
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.914707  see above
  kinetic energy EKIN   =        13.722636
  kin. lattice  EKIN_LAT=         0.000000  (temperature  355.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.192071 eV

  maximum distance moved by ions :      0.35E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.988
    WAVPRE:  cpu time      0.1925: real time      0.2001
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135939.01 KBytes
  max/ min on nodes  :       6983.01       4331.32

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time     10.0379: real time     10.1230


--------------------------------------- Iteration    262(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.3393: real time      2.3557
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.4639: real time      2.4812

 eigenvalue-minimisations  :  2268
 total energy-change (2. order) : 0.6530267E-01  (-0.8069814E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0535393 magnetization 

  free energy =  -0.179984937667E+04  energy without entropy=  -0.179983357779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.0713: real time      1.0827
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4823: real time      1.4961

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6138557E-02  (-0.6124061E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0492371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5727
  0.5727

  free energy =  -0.179985551523E+04  energy without entropy=  -0.179984172564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0607
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2281: real time      0.2294
  RMM-DIIS:  cpu time      1.1814: real time      1.1923
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5894: real time      1.6033

 eigenvalue-minimisations  :  1749
 total energy-change (2. order) :-0.9224267E-03  (-0.8530486E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0650324 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3437
  0.4976  0.1898

  free energy =  -0.179985643766E+04  energy without entropy=  -0.179983730880E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0903: real time      0.0909
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2218: real time      0.2232
  RMM-DIIS:  cpu time      1.0341: real time      1.0414
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4671: real time      1.4770

 eigenvalue-minimisations  :  1497
 total energy-change (2. order) : 0.8740857E-04  (-0.1468044E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0533652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5338
  0.7211  0.7211  0.1593

  free energy =  -0.179985635025E+04  energy without entropy=  -0.179984129059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2265: real time      0.2280
  RMM-DIIS:  cpu time      0.6979: real time      0.7029
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.0527: real time      1.0601

 eigenvalue-minimisations  :   964
 total energy-change (2. order) :-0.2253462E-04  (-0.2250478E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0533652 magnetization 

  free energy =  -0.179985637278E+04  energy without entropy=  -0.179984096933E+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      0.5802: real time      0.5838
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1799.85637278 eV

  energy  without entropy=    -1799.84096933  energy(sigma->0) =    -1799.84867105
 
 d Force =-0.5776693E-01[-0.144E+00, 0.286E-01]  d Energy =-0.5833418E-01 0.567E-03
 d Force =-0.3489427E+01[-0.389E+01,-0.309E+01]  d Ewald  =-0.3490796E+01 0.137E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.942696    0.986769
  FORCE total and by dimension   17.091348    3.595065
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.856373  see above
  kinetic energy EKIN   =        13.665053
  kin. lattice  EKIN_LAT=         0.000000  (temperature  353.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.191320 eV

  maximum distance moved by ions :      0.35E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-1.000
    WAVPRE:  cpu time      0.1911: real time      0.1982
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135935.83 KBytes
  max/ min on nodes  :       6982.17       4330.76

    ORTHCH:  cpu time      0.2261: real time      0.2273
     LOOP+:  cpu time      9.3960: real time      9.4761


--------------------------------------- Iteration    263(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      3.9097: real time      3.9312
       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      4.0330: real time      4.0556

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) : 0.1391572E+00  (-0.8286306E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0445165 magnetization 

  free energy =  -0.179971719307E+04  energy without entropy=  -0.179970458207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2290: real time      0.2303
  RMM-DIIS:  cpu time      1.0230: real time      1.0307
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4324: real time      1.4425

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5950703E-02  (-0.5998209E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0465467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6837
  0.6837

  free energy =  -0.179972314377E+04  energy without entropy=  -0.179971008602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2265: real time      0.2279
  RMM-DIIS:  cpu time      1.1694: real time      1.1777
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5745: real time      1.5851

 eigenvalue-minimisations  :  1739
 total energy-change (2. order) :-0.6941963E-03  (-0.7519588E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0438040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5506
  0.5506  0.5506

  free energy =  -0.179972383797E+04  energy without entropy=  -0.179971198826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      1.0137: real time      1.0209
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4226: real time      1.4322

 eigenvalue-minimisations  :  1444
 total energy-change (2. order) :-0.1147061E-03  (-0.1337958E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0481429 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6013
  0.8036  0.8036  0.1968

  free energy =  -0.179972395267E+04  energy without entropy=  -0.179971048455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2263: real time      0.2278
  RMM-DIIS:  cpu time      0.6888: real time      0.6978
    ORTHCH:  cpu time      0.0553: real time      0.0555
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.0430: real time      1.0543

 eigenvalue-minimisations  :   957
 total energy-change (2. order) : 0.4568858E-05  (-0.1913160E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0481429 magnetization 

  free energy =  -0.179972394810E+04  energy without entropy=  -0.179971128713E+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      0.5817: real time      0.5848
    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  =     -1799.72394810 eV

  energy  without entropy=    -1799.71128713  energy(sigma->0) =    -1799.71761761
 
 d Force =-0.1318888E+00[-0.212E+00,-0.514E-01]  d Energy =-0.1324247E+00 0.536E-03
 d Force =-0.3672049E+01[-0.406E+01,-0.329E+01]  d Ewald  =-0.3673354E+01 0.131E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0900


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.004847    1.002110
  FORCE total and by dimension   17.357051    3.686877
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.723948  see above
  kinetic energy EKIN   =        13.533727
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.190221 eV

  maximum distance moved by ions :      0.34E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.008
    WAVPRE:  cpu time      0.1861: real time      0.2146
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135936.67 KBytes
  max/ min on nodes  :       6981.02       4331.80

    ORTHCH:  cpu time      0.2239: real time      0.2251
     LOOP+:  cpu time     10.8405: real time     10.9561


--------------------------------------- Iteration    264(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.3020: real time      2.3175
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.4258: real time      2.4423

 eigenvalue-minimisations  :  2172
 total energy-change (2. order) : 0.1959303E+00  (-0.7990252E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0391532 magnetization 

  free energy =  -0.179952802237E+04  energy without entropy=  -0.179951815119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      1.0255: 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      0.0500: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4356: real time      1.4458

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5684679E-02  (-0.5719184E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0369072 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6849
  0.6849

  free energy =  -0.179953370705E+04  energy without entropy=  -0.179952476890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2259: real time      0.2275
  RMM-DIIS:  cpu time      1.1735: real time      1.1819
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0658: real time      0.0660
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5942: real time      1.6054

 eigenvalue-minimisations  :  1739
 total energy-change (2. order) :-0.6466584E-03  (-0.7038706E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0415301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4334
  0.5161  0.3507

  free energy =  -0.179953435371E+04  energy without entropy=  -0.179952346484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2264: real time      0.2278
  RMM-DIIS:  cpu time      1.0680: real time      1.0751
    ORTHCH:  cpu time      0.0542: real time      0.0545
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4743: real time      1.4838

 eigenvalue-minimisations  :  1443
 total energy-change (2. order) :-0.7432028E-04  (-0.1151098E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0378355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4936
  0.6186  0.6186  0.2436

  free energy =  -0.179953442803E+04  energy without entropy=  -0.179952499823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2253: real time      0.2268
  RMM-DIIS:  cpu time      0.6731: real time      0.6781
    ORTHCH:  cpu time      0.0555: real time      0.0557
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.0260: real time      1.0334

 eigenvalue-minimisations  :   929
 total energy-change (2. order) :-0.6315226E-05  (-0.1476954E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0378355 magnetization 

  free energy =  -0.179953443434E+04  energy without entropy=  -0.179952477820E+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      0.6199: real time      0.6273
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1799.53443434 eV

  energy  without entropy=    -1799.52477820  energy(sigma->0) =    -1799.52960627
 
 d Force =-0.1889568E+00[-0.263E+00,-0.115E+00]  d Energy =-0.1895138E+00 0.557E-03
 d Force =-0.3773376E+01[-0.414E+01,-0.340E+01]  d Ewald  =-0.3774539E+01 0.116E-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     4.052746    1.023407
  FORCE total and by dimension   17.725934    3.762998
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.534434  see above
  kinetic energy EKIN   =        13.345555
  kin. lattice  EKIN_LAT=         0.000000  (temperature  345.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.188880 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.011
    WAVPRE:  cpu time      0.1839: real time      0.2383
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135935.41 KBytes
  max/ min on nodes  :       6981.43       4336.16

    ORTHCH:  cpu time      0.2207: real time      0.2259
     LOOP+:  cpu time      9.3243: real time      9.4519


--------------------------------------- Iteration    265(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.2316: real time      2.2471
       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      2.3568: real time      2.3732

 eigenvalue-minimisations  :  2148
 total energy-change (2. order) : 0.2331538E+00  (-0.7374387E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0325320 magnetization 

  free energy =  -0.179930127426E+04  energy without entropy=  -0.179929447537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: 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      1.0645: real time      1.0715
    ORTHCH:  cpu time      0.0572: real time      0.0576
       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      1.4781: real time      1.4877

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5644781E-02  (-0.5679231E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0318435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5973
  0.5973

  free energy =  -0.179930691904E+04  energy without entropy=  -0.179930054552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2281: real time      0.2305
  RMM-DIIS:  cpu time      1.1838: real time      1.1920
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0013: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.5915: real time      1.6245

 eigenvalue-minimisations  :  1746
 total energy-change (2. order) :-0.6628253E-03  (-0.7267999E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0331005 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5499
  0.5499  0.5499

  free energy =  -0.179930758186E+04  energy without entropy=  -0.179930072401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0818
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2783: real time      0.2798
  RMM-DIIS:  cpu time      1.0335: real time      1.0406
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4930: real time      1.5042

 eigenvalue-minimisations  :  1439
 total energy-change (2. order) :-0.1070229E-03  (-0.1227347E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0320032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5258
  0.6227  0.6227  0.3319

  free energy =  -0.179930768888E+04  energy without entropy=  -0.179930129030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0606
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2276: real time      0.2289
  RMM-DIIS:  cpu time      0.6794: real time      0.6841
    ORTHCH:  cpu time      0.0564: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.0348: real time      1.0421

 eigenvalue-minimisations  :   940
 total energy-change (2. order) :-0.5632930E-05  (-0.1528018E-04)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0320032 magnetization 

  free energy =  -0.179930769452E+04  energy without entropy=  -0.179930103031E+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      0.5802: real time      0.5833
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0503: 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  =     -1799.30769452 eV

  energy  without entropy=    -1799.30103031  energy(sigma->0) =    -1799.30436241
 
 d Force =-0.2264406E+00[-0.294E+00,-0.159E+00]  d Energy =-0.2267398E+00 0.299E-03
 d Force =-0.3781372E+01[-0.413E+01,-0.343E+01]  d Ewald  =-0.3782350E+01 0.978E-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     4.408077    1.046498
  FORCE total and by dimension   18.125876    3.815886
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.307695  see above
  kinetic energy EKIN   =        13.119981
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.187714 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.011
    WAVPRE:  cpu time      0.1849: real time      0.2241
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135936.77 KBytes
  max/ min on nodes  :       6982.35       4336.95

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      9.2871: real time      9.4131


--------------------------------------- Iteration    266(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.3787: real time      2.3957
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.5030: real time      2.5208

 eigenvalue-minimisations  :  2220
 total energy-change (2. order) : 0.2506877E+00  (-0.7063011E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0284715 magnetization 

  free energy =  -0.179905700117E+04  energy without entropy=  -0.179905305200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      1.0798: real time      1.0867
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4907: real time      1.5005

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5564946E-02  (-0.5609826E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0272061 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4337
  0.4337

  free energy =  -0.179906256612E+04  energy without entropy=  -0.179905918474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0812: real time      0.0832
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2252: real time      0.2266
  RMM-DIIS:  cpu time      1.1875: real time      1.1966
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6152: real time      1.6283

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) :-0.7965564E-03  (-0.8547129E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0275680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5611
  0.5611  0.5611

  free energy =  -0.179906336268E+04  energy without entropy=  -0.179905970579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2274: real time      0.2290
  RMM-DIIS:  cpu time      1.0573: real time      1.0647
    ORTHCH:  cpu time      0.0763: real time      0.0824
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0553: real time      0.0558
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4915: real time      1.5078

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.9378367E-04  (-0.1157117E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0273428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6036
  0.7069  0.7069  0.3969

  free energy =  -0.179906345646E+04  energy without entropy=  -0.179905991526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0642: real time      0.0647
    SETDIJ:  cpu time      0.0217: real time      0.0217
    EDDIAG:  cpu time      0.3442: real time      0.3470
  RMM-DIIS:  cpu time      0.6825: real time      0.6875
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1700: real time      1.1785

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.7271425E-05  (-0.1651602E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0273428 magnetization 

  free energy =  -0.179906346373E+04  energy without entropy=  -0.179905982002E+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      0.5818: real time      0.5851
    FORCOR:  cpu time      0.0998: real time      0.1001
    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  =     -1799.06346373 eV

  energy  without entropy=    -1799.05982002  energy(sigma->0) =    -1799.06164188
 
 d Force =-0.2441497E+00[-0.305E+00,-0.183E+00]  d Energy =-0.2442308E+00 0.811E-04
 d Force =-0.3694016E+01[-0.403E+01,-0.336E+01]  d Ewald  =-0.3694777E+01 0.761E-03


--------------------------------------------------------------------------------------------------------


    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     4.813911    1.068390
  FORCE total and by dimension   18.505060    3.845519
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.063464  see above
  kinetic energy EKIN   =        12.876665
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.186799 eV

  maximum distance moved by ions :      0.31E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.008
    WAVPRE:  cpu time      0.1907: real time      0.1987
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135938.77 KBytes
  max/ min on nodes  :       6982.34       4338.51

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      9.6093: real time      9.6942


--------------------------------------- Iteration    267(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0574: real time      0.0580
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.3751: real time      2.3914
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.4973: real time      2.5144

 eigenvalue-minimisations  :  2244
 total energy-change (2. order) : 0.2495924E+00  (-0.6477084E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0248609 magnetization 

  free energy =  -0.179881386406E+04  energy without entropy=  -0.179881241441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2084: real time      0.2092
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      1.0236: real time      1.0309
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5824: real time      1.5926

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5023326E-02  (-0.5081196E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0249334 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4418
  0.4418

  free energy =  -0.179881888739E+04  energy without entropy=  -0.179881749848E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.1970: real time      1.2064
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6058: real time      1.6177

 eigenvalue-minimisations  :  1757
 total energy-change (2. order) :-0.6888209E-03  (-0.7400046E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0250337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7102
  0.7102  0.7102

  free energy =  -0.179881957621E+04  energy without entropy=  -0.179881818492E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2309: real time      0.2323
  RMM-DIIS:  cpu time      1.0034: real time      1.0107
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4148: real time      1.4246

 eigenvalue-minimisations  :  1439
 total energy-change (2. order) :-0.7655328E-04  (-0.1095407E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0250690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6599
  0.8268  0.8268  0.3260

  free energy =  -0.179881965276E+04  energy without entropy=  -0.179881825758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      0.7354: real time      0.7401
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.0930: real time      1.1000

 eigenvalue-minimisations  :   939
 total energy-change (2. order) :-0.1166703E-04  (-0.1507453E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0250690 magnetization 

  free energy =  -0.179881966443E+04  energy without entropy=  -0.179881826822E+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      0.5774: real time      0.5839
    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  =     -1798.81966443 eV

  energy  without entropy=    -1798.81826822  energy(sigma->0) =    -1798.81896633
 
 d Force =-0.2437715E+00[-0.299E+00,-0.188E+00]  d Energy =-0.2437993E+00 0.278E-04
 d Force =-0.3518117E+01[-0.384E+01,-0.320E+01]  d Ewald  =-0.3518651E+01 0.534E-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     5.090575    1.086569
  FORCE total and by dimension   18.819922    3.849840
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.819664  see above
  kinetic energy EKIN   =        12.633601
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.186064 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.004
    WAVPRE:  cpu time      0.1840: real time      0.2496
    FEWALD:  cpu time      0.0066: real time      0.0137

 real space projection operators:
  total allocation   :     135948.06 KBytes
  max/ min on nodes  :       6983.15       4338.62

    ORTHCH:  cpu time      0.2226: real time      0.2240
     LOOP+:  cpu time      9.5190: real time      9.6615


--------------------------------------- Iteration    268(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0715: real time      0.0723
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time      2.2399: real time      2.2550
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.3778: real time      2.3940

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) : 0.2337298E+00  (-0.4874392E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0250896 magnetization 

  free energy =  -0.179858592301E+04  energy without entropy=  -0.179858558745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      1.0297: real time      1.0369
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4419: real time      1.4516

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4358009E-02  (-0.4472609E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0244849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8137
  0.8137

  free energy =  -0.179859028102E+04  energy without entropy=  -0.179859004521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      1.2486: real time      1.2587
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6612: real time      1.6738

 eigenvalue-minimisations  :  1747
 total energy-change (2. order) :-0.5737085E-03  (-0.6238234E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0241723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0485
  1.0485  1.0485

  free energy =  -0.179859085473E+04  energy without entropy=  -0.179859062177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      0.9962: real time      1.0029
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0496: real time      0.0500
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4025: real time      1.4119

 eigenvalue-minimisations  :  1409
 total energy-change (2. order) :-0.7859706E-04  (-0.1005450E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0245125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0038
  1.2088  1.2088  0.5937

  free energy =  -0.179859093332E+04  energy without entropy=  -0.179859067385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1020: real time      0.1025
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2219: real time      0.2233
  RMM-DIIS:  cpu time      0.6768: real time      0.6815
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.0692: real time      1.0762

 eigenvalue-minimisations  :   929
 total energy-change (2. order) :-0.1195019E-04  (-0.1294649E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0245125 magnetization 

  free energy =  -0.179859094527E+04  energy without entropy=  -0.179859069431E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0493: real time      0.0499
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5817: real time      0.5851
    FORCOR:  cpu time      0.1032: real time      0.1036
    FORHAR:  cpu time      0.1561: real time      0.1566
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.59094527 eV

  energy  without entropy=    -1798.59069431  energy(sigma->0) =    -1798.59081979
 
 d Force =-0.2286727E+00[-0.281E+00,-0.177E+00]  d Energy =-0.2287192E+00 0.465E-04
 d Force =-0.3266626E+01[-0.358E+01,-0.296E+01]  d Ewald  =-0.3266946E+01 0.320E-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     5.237994    1.100115
  FORCE total and by dimension   19.054545    3.837452
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.590945  see above
  kinetic energy EKIN   =        12.405457
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.185488 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.1918: real time      0.2320
    FEWALD:  cpu time      0.0082: real time      0.0083

 real space projection operators:
  total allocation   :     135950.85 KBytes
  max/ min on nodes  :       6983.12       4341.37

    ORTHCH:  cpu time      0.2356: real time      0.2369
     LOOP+:  cpu time      9.4152: real time      9.5324


--------------------------------------- Iteration    269(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0609
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      3.7028: real time      3.7227
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8273: real time      3.8480

 eigenvalue-minimisations  :  2148
 total energy-change (2. order) : 0.2075815E+00  (-0.3386278E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0246450 magnetization 

  free energy =  -0.179838335181E+04  energy without entropy=  -0.179838333836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      1.0629: real time      1.0701
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0500: real time      0.0502
    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) :-0.3792732E-02  (-0.3939470E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0246762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0027
  1.0027

  free energy =  -0.179838714454E+04  energy without entropy=  -0.179838712733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.1898: real time      1.1991
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5975: real time      1.6094

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5556516E-03  (-0.5968071E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0247769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9944
  0.9944  0.9944

  free energy =  -0.179838770019E+04  energy without entropy=  -0.179838768081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      0.9325: real time      0.9391
    ORTHCH:  cpu time      0.0556: real time      0.0558
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2885: real time      1.2973

 eigenvalue-minimisations  :  1319
 total energy-change (2. order) :-0.7406115E-04  (-0.8645514E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0247769 magnetization 

  free energy =  -0.179838777425E+04  energy without entropy=  -0.179838775448E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5788: real time      0.5824
    FORCOR:  cpu time      0.1000: real time      0.1004
    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  =     -1798.38777425 eV

  energy  without entropy=    -1798.38775448  energy(sigma->0) =    -1798.38776437
 
 d Force =-0.2031475E+00[-0.253E+00,-0.154E+00]  d Energy =-0.2031710E+00 0.235E-04
 d Force =-0.2956236E+01[-0.326E+01,-0.265E+01]  d Ewald  =-0.2956381E+01 0.145E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.266813    1.108123
  FORCE total and by dimension   19.193250    3.805378
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.387774  see above
  kinetic energy EKIN   =        12.202634
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.185140 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.993
    WAVPRE:  cpu time      0.1842: real time      0.2199
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135946.55 KBytes
  max/ min on nodes  :       6983.50       4340.33

    ORTHCH:  cpu time      0.2226: real time      0.2238
     LOOP+:  cpu time      9.5157: real time      9.6133


--------------------------------------- Iteration    270(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.5703: real time      2.5878
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.6951: real time      2.7136

 eigenvalue-minimisations  :  2556
 total energy-change (2. order) : 0.1754242E+00  (-0.3966536E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0252813 magnetization 

  free energy =  -0.179821227602E+04  energy without entropy=  -0.179821227530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2743: real time      0.2758
  RMM-DIIS:  cpu time      1.0530: real time      1.0600
    ORTHCH:  cpu time      0.0558: real time      0.0563
       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      1.5068: real time      1.5167

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3636269E-02  (-0.3696558E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0257148 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5419
  0.5419

  free energy =  -0.179821591229E+04  energy without entropy=  -0.179821591120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2340: real time      0.2353
  RMM-DIIS:  cpu time      1.1825: real time      1.1957
    ORTHCH:  cpu time      0.0559: real time      0.0562
       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      1.5960: real time      1.6117

 eigenvalue-minimisations  :  1725
 total energy-change (2. order) :-0.5299499E-03  (-0.5604483E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0259037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6227
  0.6227  0.6227

  free energy =  -0.179821644224E+04  energy without entropy=  -0.179821644106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   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      0.2331
  RMM-DIIS:  cpu time      0.9441: real time      0.9518
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3032: real time      1.3131

 eigenvalue-minimisations  :  1340
 total energy-change (2. order) :-0.6637066E-04  (-0.8582194E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0259037 magnetization 

  free energy =  -0.179821650861E+04  energy without entropy=  -0.179821650747E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0501
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5811: real time      0.5847
    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  =     -1798.21650861 eV

  energy  without entropy=    -1798.21650747  energy(sigma->0) =    -1798.21650804
 
 d Force =-0.1713202E+00[-0.220E+00,-0.123E+00]  d Energy =-0.1712656E+00-0.546E-04
 d Force =-0.2605398E+01[-0.290E+01,-0.231E+01]  d Ewald  =-0.2605406E+01 0.841E-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     5.195025    1.110755
  FORCE total and by dimension   19.238848    3.972056
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.216509  see above
  kinetic energy EKIN   =        12.031426
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.185083 eV

  maximum distance moved by ions :      0.26E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   335.162
 mean temperature <T/S>/<1/S>  :   335.162

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.988
    WAVPRE:  cpu time      0.1972: real time      0.2302
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135957.24 KBytes
  max/ min on nodes  :       6983.15       4338.88

    ORTHCH:  cpu time      0.2202: real time      0.2215
     LOOP+:  cpu time      8.4423: real time      8.5391


--------------------------------------- Iteration    271(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.6691: real time      2.6892
       DOS:  cpu time      0.0038: real time      0.0041
    CHARGE:  cpu time      0.0520: real time      0.0584
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.7971: real time      2.8246

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.1405662E+00  (-0.2705823E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0270665 magnetization 

  free energy =  -0.179807587605E+04  energy without entropy=  -0.179807587600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0611
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2292: real time      0.2305
  RMM-DIIS:  cpu time      1.0196: real time      1.0267
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4282: real time      1.4395

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3009844E-02  (-0.3031241E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0273247 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1600
  0.1600

  free energy =  -0.179807888589E+04  energy without entropy=  -0.179807888584E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2279: real time      0.2292
  RMM-DIIS:  cpu time      1.1776: real time      1.1861
    ORTHCH:  cpu time      0.0559: real time      0.0563
       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      1.5850: real time      1.5970

 eigenvalue-minimisations  :  1745
 total energy-change (2. order) :-0.5033808E-03  (-0.5228751E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0273680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4138
  0.4138  0.4138

  free energy =  -0.179807938927E+04  energy without entropy=  -0.179807938922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2268: real time      0.2281
  RMM-DIIS:  cpu time      0.9220: real time      0.9286
    ORTHCH:  cpu time      0.1073: real time      0.1077
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.3296: real time      1.3385

 eigenvalue-minimisations  :  1285
 total energy-change (2. order) :-0.6103365E-04  (-0.7671573E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0273680 magnetization 

  free energy =  -0.179807945031E+04  energy without entropy=  -0.179807945025E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0722: real time      0.0725
    FORLOC:  cpu time      0.0415: real time      0.0416
    FORNL :  cpu time      0.5792: real time      0.5836
    FORCOR:  cpu time      0.1005: 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  =     -1798.07945031 eV

  energy  without entropy=    -1798.07945025  energy(sigma->0) =    -1798.07945028
 
 d Force =-0.1372194E+00[-0.185E+00,-0.891E-01]  d Energy =-0.1370583E+00-0.161E-03
 d Force =-0.2233021E+01[-0.253E+01,-0.194E+01]  d Ewald  =-0.2232940E+01-0.806E-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     5.050807    1.108424
  FORCE total and by dimension   19.198474    4.082958
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.079450  see above
  kinetic energy EKIN   =        11.894125
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.185325 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.984
    WAVPRE:  cpu time      0.1925: real time      0.2007
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135951.28 KBytes
  max/ min on nodes  :       6987.21       4336.44

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.5021: real time      8.5811


--------------------------------------- Iteration    272(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.7434: real time      2.7621
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8670: real time      2.8865

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) : 0.1075615E+00  (-0.2834366E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0285367 magnetization 

  free energy =  -0.179797182779E+04  energy without entropy=  -0.179797182779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      1.0213: real time      1.0283
    ORTHCH:  cpu time      0.0541: real time      0.0544
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4311: real time      1.4406

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2771143E-02  (-0.2836256E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0289634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1055
  0.1055

  free energy =  -0.179797459894E+04  energy without entropy=  -0.179797459893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2259: real time      0.2278
  RMM-DIIS:  cpu time      1.1806: real time      1.1894
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5858: real time      1.5974

 eigenvalue-minimisations  :  1746
 total energy-change (2. order) :-0.4661367E-03  (-0.4725381E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0291545 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1276
  0.2039  0.0514

  free energy =  -0.179797506507E+04  energy without entropy=  -0.179797506507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      0.9527: real time      0.9600
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3082: real time      1.3177

 eigenvalue-minimisations  :  1255
 total energy-change (2. order) :-0.5987266E-04  (-0.6992913E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0291545 magnetization 

  free energy =  -0.179797512495E+04  energy without entropy=  -0.179797512494E+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      0.6116: real time      0.6150
    FORCOR:  cpu time      0.1204: real time      0.1208
    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  =     -1797.97512495 eV

  energy  without entropy=    -1797.97512494  energy(sigma->0) =    -1797.97512495
 
 d Force =-0.1046125E+00[-0.154E+00,-0.556E-01]  d Energy =-0.1043254E+00-0.287E-03
 d Force =-0.1855874E+01[-0.215E+01,-0.156E+01]  d Ewald  =-0.1855760E+01-0.114E-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     4.863334    1.101987
  FORCE total and by dimension   19.086968    4.073623
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.975125  see above
  kinetic energy EKIN   =        11.789275
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.185850 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.982
    WAVPRE:  cpu time      0.1914: real time      0.1982
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135944.12 KBytes
  max/ min on nodes  :       6987.92       4336.16

    ORTHCH:  cpu time      0.2230: real time      0.2245
     LOOP+:  cpu time      8.5830: real time      8.6499


--------------------------------------- Iteration    273(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8522: real time      2.8731
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0493: real time      0.0498
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9740: real time      2.9960

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.7657257E-01  (-0.3097142E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0309476 magnetization 

  free energy =  -0.179789849250E+04  energy without entropy=  -0.179789849250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0968: real time      0.0974
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2269: real time      0.2284
  RMM-DIIS:  cpu time      1.0256: real time      1.0327
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0015: real time      0.0015
    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      1.4798

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4087497E-03  (-0.2605688E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0319731 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0258
  1.0258

  free energy =  -0.179789890125E+04  energy without entropy=  -0.179789890125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      1.1619: real time      1.1702
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0494: real time      0.0498
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5707: real time      1.5817

 eigenvalue-minimisations  :  1731
 total energy-change (2. order) :-0.2455493E-03  (-0.5734586E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0309858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1997
  1.1997  1.1997

  free energy =  -0.179789914680E+04  energy without entropy=  -0.179789914680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.0062: real time      1.0131
    ORTHCH:  cpu time      0.0553: real time      0.0555
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3617: real time      1.3709

 eigenvalue-minimisations  :  1441
 total energy-change (2. order) :-0.6922637E-05  (-0.7718691E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0309858 magnetization 

  free energy =  -0.179789915372E+04  energy without entropy=  -0.179789915372E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0500
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5766: real time      0.5836
    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  =     -1797.89915372 eV

  energy  without entropy=    -1797.89915372  energy(sigma->0) =    -1797.89915372
 
 d Force =-0.7600674E-01[-0.126E+00,-0.258E-01]  d Energy =-0.7597122E-01-0.355E-04
 d Force =-0.1487433E+01[-0.179E+01,-0.119E+01]  d Ewald  =-0.1487315E+01-0.117E-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     4.665560    1.092730
  FORCE total and by dimension   18.926647    4.005221
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.899154  see above
  kinetic energy EKIN   =        11.712916
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.186238 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.980
    WAVPRE:  cpu time      0.1838: real time      0.2240
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135936.09 KBytes
  max/ min on nodes  :       6989.25       4334.38

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.7027: real time      8.8094


--------------------------------------- Iteration    274(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.6589: real time      2.6779
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.7826: real time      2.8025

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.5482131E-01  (-0.2972113E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0315521 magnetization 

  free energy =  -0.179784432549E+04  energy without entropy=  -0.179784432549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0878: real time      0.0884
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2264: real time      0.2278
  RMM-DIIS:  cpu time      1.0278: real time      1.0349
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4638: real time      1.4735

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9199361E-03  (-0.3237608E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0319439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3014
  1.3014

  free energy =  -0.179784524543E+04  energy without entropy=  -0.179784524543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0702: real time      0.0708
    SETDIJ:  cpu time      0.0142: real time      0.0142
    EDDIAG:  cpu time      0.2585: real time      0.2604
  RMM-DIIS:  cpu time      1.1568: real time      1.1650
    ORTHCH:  cpu time      0.0570: real time      0.0573
       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      1.6085: real time      1.6196

 eigenvalue-minimisations  :  1706
 total energy-change (2. order) :-0.5188155E-03  (-0.7673128E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0336880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2145
  0.9614  1.4675

  free energy =  -0.179784576424E+04  energy without entropy=  -0.179784576424E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2311: real time      0.2324
  RMM-DIIS:  cpu time      1.0829: real time      1.1009
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4938: real time      1.5142

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1175053E-04  (-0.1056306E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0332724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3247
  2.0434  1.0118  0.9190

  free energy =  -0.179784577599E+04  energy without entropy=  -0.179784577599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0659
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2258: real time      0.2271
  RMM-DIIS:  cpu time      0.7280: real time      0.7327
    ORTHCH:  cpu time      0.0553: real time      0.0558
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.0823: real time      1.0941

 eigenvalue-minimisations  :   988
 total energy-change (2. order) :-0.2110307E-04  (-0.2782823E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0332724 magnetization 

  free energy =  -0.179784579710E+04  energy without entropy=  -0.179784579710E+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      0.5795: real time      0.5828
    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  =     -1797.84579710 eV

  energy  without entropy=    -1797.84579710  energy(sigma->0) =    -1797.84579710
 
 d Force =-0.5331556E-01[-0.105E+00,-0.119E-02]  d Energy =-0.5335663E-01 0.411E-04
 d Force =-0.1136585E+01[-0.144E+01,-0.834E+00]  d Ewald  =-0.1136495E+01-0.900E-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     4.488193    1.082629
  FORCE total and by dimension   18.751689    4.072133
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.845797  see above
  kinetic energy EKIN   =        11.659214
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.186584 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.980
    WAVPRE:  cpu time      0.1924: real time      0.2001
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135933.80 KBytes
  max/ min on nodes  :       6989.65       4334.87

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      9.7717: real time      9.8627


--------------------------------------- Iteration    275(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.9535: real time      2.9745
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0780: real time      3.0999

 eigenvalue-minimisations  :  2964
 total energy-change (2. order) : 0.4034407E-01  (-0.2758270E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0340396 magnetization 

  free energy =  -0.179780543192E+04  energy without entropy=  -0.179780543192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2311: real time      0.2325
  RMM-DIIS:  cpu time      1.0188: real time      1.0257
    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      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4290: real time      1.4384

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2456205E-02  (-0.2538723E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0352762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2973
  0.2973

  free energy =  -0.179780788813E+04  energy without entropy=  -0.179780788813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0865: real time      0.0871
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2266: real time      0.2279
  RMM-DIIS:  cpu time      1.1945: real time      1.2028
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6278: real time      1.6387

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.4316330E-03  (-0.4619970E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0357536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2391
  0.2391  0.2391

  free energy =  -0.179780831976E+04  energy without entropy=  -0.179780831976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2263: real time      0.2278
  RMM-DIIS:  cpu time      0.8716: real time      0.8777
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2248: real time      1.2332

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.5432090E-04  (-0.5948218E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0357536 magnetization 

  free energy =  -0.179780837408E+04  energy without entropy=  -0.179780837408E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0489: real time      0.0491
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5828: real time      0.5862
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.80837408 eV

  energy  without entropy=    -1797.80837408  energy(sigma->0) =    -1797.80837408
 
 d Force =-0.3770368E-01[-0.919E-01, 0.165E-01]  d Energy =-0.3742302E-01-0.281E-03
 d Force =-0.8076893E+00[-0.111E+01,-0.502E+00]  d Ewald  =-0.8076580E+00-0.314E-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     4.349131    1.073636
  FORCE total and by dimension   18.595926    4.133149
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.808374  see above
  kinetic energy EKIN   =        11.621157
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.187217 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.982
    WAVPRE:  cpu time      0.1851: real time      0.2239
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135927.00 KBytes
  max/ min on nodes  :       6988.61       4335.23

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      8.6940: real time      8.7937


--------------------------------------- Iteration    276(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.0167: real time      3.0372
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1405: real time      3.1620

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.2989993E-01  (-0.3348012E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0383318 magnetization 

  free energy =  -0.179777841983E+04  energy without entropy=  -0.179777841983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2320: real time      0.2334
  RMM-DIIS:  cpu time      1.0194: real time      1.0265
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4322: real time      1.4418

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1634957E-02  (-0.2392797E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0379592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2390
  1.2390

  free energy =  -0.179778005478E+04  energy without entropy=  -0.179778005478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0103: real time      0.0118
    EDDIAG:  cpu time      0.2271: real time      0.2288
  RMM-DIIS:  cpu time      1.1686: real time      1.1778
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5750: real time      1.5883

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3303384E-03  (-0.4931592E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0377372 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6088
  1.6088  1.6088

  free energy =  -0.179778038512E+04  energy without entropy=  -0.179778038512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0589
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2277: real time      0.2293
  RMM-DIIS:  cpu time      0.9828: real time      0.9897
    ORTHCH:  cpu time      0.0556: real time      0.0561
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3363: real time      1.3461

 eigenvalue-minimisations  :  1438
 total energy-change (2. order) :-0.5379503E-04  (-0.8405454E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0377372 magnetization 

  free energy =  -0.179778043892E+04  energy without entropy=  -0.179778043892E+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      0.5788: real time      0.5822
    FORCOR:  cpu time      0.1008: 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  =     -1797.78043892 eV

  energy  without entropy=    -1797.78043892  energy(sigma->0) =    -1797.78043892
 
 d Force =-0.2800782E-01[-0.832E-01, 0.272E-01]  d Energy =-0.2793516E-01-0.727E-04
 d Force =-0.5010060E+00[-0.808E+00,-0.194E+00]  d Ewald  =-0.5010288E+00 0.228E-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     4.259950    1.066072
  FORCE total and by dimension   18.464916    4.177575
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.780439  see above
  kinetic energy EKIN   =        11.592830
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.187609 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.984
    WAVPRE:  cpu time      0.1873: real time      0.2043
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135926.72 KBytes
  max/ min on nodes  :       6991.20       4337.32

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.8169: real time      8.8975


--------------------------------------- Iteration    277(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.9179: real time      2.9375
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0423: real time      3.0627

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.2489919E-01  (-0.2688643E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0378111 magnetization 

  free energy =  -0.179775548593E+04  energy without entropy=  -0.179775548593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2333: real time      0.2348
  RMM-DIIS:  cpu time      1.0223: real time      1.0301
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4357: real time      1.4460

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1380280E-02  (-0.2553555E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0398895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5364
  1.5364

  free energy =  -0.179775686621E+04  energy without entropy=  -0.179775686621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      1.1584: real time      1.1665
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5707: real time      1.5812

 eigenvalue-minimisations  :  1705
 total energy-change (2. order) :-0.3731872E-03  (-0.5290294E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0409319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6036
  1.0761  2.1312

  free energy =  -0.179775723940E+04  energy without entropy=  -0.179775723940E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2305: real time      0.2318
  RMM-DIIS:  cpu time      1.0271: real time      1.0345
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3863: real time      1.3958

 eigenvalue-minimisations  :  1438
 total energy-change (2. order) :-0.5610930E-04  (-0.8809771E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0409319 magnetization 

  free energy =  -0.179775729551E+04  energy without entropy=  -0.179775729551E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0502
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5763: real time      0.5851
    FORCOR:  cpu time      0.1007: real time      0.1010
    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  =     -1797.75729551 eV

  energy  without entropy=    -1797.75729551  energy(sigma->0) =    -1797.75729551
 
 d Force =-0.2297583E-01[-0.793E-01, 0.334E-01]  d Energy =-0.2314341E-01 0.168E-03
 d Force =-0.2148276E+00[-0.522E+00, 0.927E-01]  d Ewald  =-0.2148843E+00 0.567E-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     4.228931    1.061417
  FORCE total and by dimension   18.384281    4.210973
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.757296  see above
  kinetic energy EKIN   =        11.569627
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.187668 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1841: real time      0.2230
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135924.02 KBytes
  max/ min on nodes  :       6993.01       4336.96

    ORTHCH:  cpu time      0.2658: real time      0.2671
     LOOP+:  cpu time      8.8057: real time      8.9111


--------------------------------------- Iteration    278(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0621
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8741: real time      2.8938
       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      2.9993: real time      3.0203

 eigenvalue-minimisations  :  2916
 total energy-change (2. order) : 0.2404304E-01  (-0.2574473E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0425091 magnetization 

  free energy =  -0.179773319636E+04  energy without entropy=  -0.179773319636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      1.0243: real time      1.0318
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4368: real time      1.4476

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2107833E-02  (-0.2266522E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0428850 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4370
  0.4370

  free energy =  -0.179773530419E+04  energy without entropy=  -0.179773530419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3045: real time      0.3061
  RMM-DIIS:  cpu time      1.2707: real time      1.2802
    ORTHCH:  cpu time      0.0562: 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      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7559: real time      1.7679

 eigenvalue-minimisations  :  1767
 total energy-change (2. order) :-0.3408843E-03  (-0.3851805E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0433602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9138
  0.9138  0.9138

  free energy =  -0.179773564507E+04  energy without entropy=  -0.179773564507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2263: real time      0.2277
  RMM-DIIS:  cpu time      0.9361: real time      0.9429
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2905: real time      1.2995

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.1160958E-04  (-0.6420156E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0433602 magnetization 

  free energy =  -0.179773563346E+04  energy without entropy=  -0.179773563346E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0485: real time      0.0488
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5778: real time      0.5814
    FORCOR:  cpu time      0.0997: real time      0.1001
    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  =     -1797.73563346 eV

  energy  without entropy=    -1797.73563346  energy(sigma->0) =    -1797.73563346
 
 d Force =-0.2165693E-01[-0.788E-01, 0.355E-01]  d Energy =-0.2166204E-01 0.511E-05
 d Force = 0.5417644E-01[-0.252E+00, 0.361E+00]  d Ewald  = 0.5409260E-01 0.838E-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     4.259811    1.060812
  FORCE total and by dimension   18.373806    4.235505
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.735633  see above
  kinetic energy EKIN   =        11.547878
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.187755 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1923: real time      0.1990
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135929.76 KBytes
  max/ min on nodes  :       6993.70       4337.20

    ORTHCH:  cpu time      0.2223: real time      0.2237
     LOOP+:  cpu time      8.8158: real time      8.8878


--------------------------------------- Iteration    279(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7526: real time      2.7720
       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      2.8769: real time      2.8971

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.2335610E-01  (-0.2189699E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0433688 magnetization 

  free energy =  -0.179771228898E+04  energy without entropy=  -0.179771228898E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.0852: real time      1.0928
    ORTHCH:  cpu time      0.0566: real time      0.0569
       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      1.4962: real time      1.5063

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1515188E-02  (-0.1962952E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0446152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9122
  0.9122

  free energy =  -0.179771380416E+04  energy without entropy=  -0.179771380416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      1.2467: real time      1.2553
    ORTHCH:  cpu time      0.0579: real time      0.0581
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6583: real time      1.6693

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.4218334E-03  (-0.4573260E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0460094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0484
  1.0484  1.0484

  free energy =  -0.179771422600E+04  energy without entropy=  -0.179771422600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.1075
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2236: real time      0.2256
  RMM-DIIS:  cpu time      0.8688: real time      0.8750
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2273: real time      1.2765

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.3296229E-04  (-0.5937195E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0460094 magnetization 

  free energy =  -0.179771425896E+04  energy without entropy=  -0.179771425896E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0506
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5827: real time      0.5860
    FORCOR:  cpu time      0.1003: real time      0.1007
    FORHAR:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.71425896 eV

  energy  without entropy=    -1797.71425896  energy(sigma->0) =    -1797.71425896
 
 d Force =-0.2140859E-01[-0.781E-01, 0.353E-01]  d Energy =-0.2137450E-01-0.341E-04
 d Force = 0.3108297E+00[ 0.661E-02, 0.615E+00]  d Ewald  = 0.3107421E+00 0.875E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: 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     4.333149    1.062487
  FORCE total and by dimension   18.402812    4.235439
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.714259  see above
  kinetic energy EKIN   =        11.526429
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.187830 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1923: real time      0.2010
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135923.03 KBytes
  max/ min on nodes  :       6993.61       4335.09

    ORTHCH:  cpu time      0.2227: real time      0.2240
     LOOP+:  cpu time      8.5984: real time      8.7093


--------------------------------------- Iteration    280(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7780: real time      2.7971
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9019: real time      2.9218

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.2342084E-01  (-0.2752643E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0490004 magnetization 

  free energy =  -0.179769080516E+04  energy without entropy=  -0.179769080516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0853: real time      0.0858
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2254: real time      0.2269
  RMM-DIIS:  cpu time      1.0230: real time      1.0298
    ORTHCH:  cpu time      0.0797: real time      0.0800
       DOS:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4814: real time      1.4908

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2298618E-02  (-0.2405388E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0488515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6147
  0.6147

  free energy =  -0.179769310377E+04  energy without entropy=  -0.179769310377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3101: real time      0.3142
  RMM-DIIS:  cpu time      1.1739: real time      1.1820
    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      0.0514
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6654: real time      1.6787

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3799803E-03  (-0.4224043E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0485166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6633
  0.6633  0.6633

  free energy =  -0.179769348376E+04  energy without entropy=  -0.179769348376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      0.8844: real time      0.8910
    ORTHCH:  cpu time      0.0549: real time      0.0551
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2394: real time      1.2482

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.3416635E-04  (-0.6216182E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0485166 magnetization 

  free energy =  -0.179769351792E+04  energy without entropy=  -0.179769351792E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5781: real time      0.5825
    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  =     -1797.69351792 eV

  energy  without entropy=    -1797.69351792  energy(sigma->0) =    -1797.69351792
 
 d Force =-0.2087124E-01[-0.774E-01, 0.356E-01]  d Energy =-0.2074104E-01-0.130E-03
 d Force = 0.5570357E+00[ 0.256E+00, 0.859E+00]  d Ewald  = 0.5569615E+00 0.742E-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     4.453107    1.067480
  FORCE total and by dimension   18.489293    4.218850
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.693518  see above
  kinetic energy EKIN   =        11.505634
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.187884 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   301.222
 mean temperature <T/S>/<1/S>  :   301.222

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1961: real time      0.2096
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135916.77 KBytes
  max/ min on nodes  :       6998.01       4334.41

    ORTHCH:  cpu time      0.2237: real time      0.2251
     LOOP+:  cpu time      8.6299: real time      8.7069


--------------------------------------- Iteration    281(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.9954: real time      3.0166
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.1204: real time      3.1425

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.2059028E-01  (-0.1993778E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0502329 magnetization 

  free energy =  -0.179767289347E+04  energy without entropy=  -0.179767289347E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0858: real time      0.0863
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2298: real time      0.2315
  RMM-DIIS:  cpu time      1.1121: real time      1.1234
    ORTHCH:  cpu time      0.0551: real time      0.0553
       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      1.5464: real time      1.5606

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1652469E-02  (-0.1738072E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0507503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5831
  0.5831

  free energy =  -0.179767454594E+04  energy without entropy=  -0.179767454594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0650
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      1.2198: real time      1.2287
    ORTHCH:  cpu time      0.0545: real time      0.0548
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6274: real time      1.6428

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3569201E-03  (-0.3620328E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0512761 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6697
  0.6697  0.6697

  free energy =  -0.179767490286E+04  energy without entropy=  -0.179767490286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2281: real time      0.2294
  RMM-DIIS:  cpu time      0.8157: real time      0.8212
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.1710: real time      1.1787

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.3633693E-04  (-0.4197243E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0512761 magnetization 

  free energy =  -0.179767493920E+04  energy without entropy=  -0.179767493920E+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      0.5830: real time      0.5863
    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  =     -1797.67493920 eV

  energy  without entropy=    -1797.67493920  energy(sigma->0) =    -1797.67493920
 
 d Force =-0.1867739E-01[-0.743E-01, 0.369E-01]  d Energy =-0.1857872E-01-0.987E-04
 d Force = 0.7950531E+00[ 0.496E+00, 0.109E+01]  d Ewald  = 0.7950243E+00 0.288E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1138: real time      0.1146


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.601708    1.073315
  FORCE total and by dimension   18.590362    4.177301
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.674939  see above
  kinetic energy EKIN   =        11.487038
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.187901 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1920: real time      0.2036
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135916.90 KBytes
  max/ min on nodes  :       6999.27       4335.66

    ORTHCH:  cpu time      0.2231: real time      0.2251
     LOOP+:  cpu time      8.8448: real time      8.9267


--------------------------------------- Iteration    282(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.8270: real time      2.8461
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9496: real time      2.9696

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.1631934E-01  (-0.1920084E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0529844 magnetization 

  free energy =  -0.179765858352E+04  energy without entropy=  -0.179765858352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0839: real time      0.0844
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2269: real time      0.2282
  RMM-DIIS:  cpu time      1.0256: real time      1.0325
    ORTHCH:  cpu time      0.0565: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4567: real time      1.4662

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1639852E-02  (-0.1837436E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0530443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7563
  0.7563

  free energy =  -0.179766022337E+04  energy without entropy=  -0.179766022337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      1.2066: real time      1.2150
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6142: real time      1.6251

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.3623644E-03  (-0.3717784E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0533644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8487
  0.8487  0.8487

  free energy =  -0.179766058573E+04  energy without entropy=  -0.179766058573E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2288: real time      0.2301
  RMM-DIIS:  cpu time      0.8417: real time      0.8476
    ORTHCH:  cpu time      0.0650: real time      0.0657
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2079: real time      1.2163

 eigenvalue-minimisations  :  1171
 total energy-change (2. order) :-0.2371248E-04  (-0.4849051E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0533644 magnetization 

  free energy =  -0.179766060945E+04  energy without entropy=  -0.179766060945E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0727: real time      0.0730
    FORLOC:  cpu time      0.0427: real time      0.0427
    FORNL :  cpu time      0.5983: real time      0.6018
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.66060945 eV

  energy  without entropy=    -1797.66060945  energy(sigma->0) =    -1797.66060945
 
 d Force =-0.1439609E-01[-0.695E-01, 0.407E-01]  d Energy =-0.1432975E-01-0.663E-04
 d Force = 0.1022761E+01[ 0.726E+00, 0.132E+01]  d Ewald  = 0.1022782E+01-0.207E-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     4.780076    1.079998
  FORCE total and by dimension   18.706116    4.154656
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.660609  see above
  kinetic energy EKIN   =        11.472759
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.187850 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1933: real time      0.1999
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135914.91 KBytes
  max/ min on nodes  :       7001.62       4335.23

    ORTHCH:  cpu time      0.2650: real time      0.2666
     LOOP+:  cpu time      8.6554: real time      8.7227


--------------------------------------- Iteration    283(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0786
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8577: real time      2.8775
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9998: real time      3.0205

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.9633275E-02  (-0.2165843E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0547161 magnetization 

  free energy =  -0.179765095246E+04  energy without entropy=  -0.179765095246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      1.0193: real time      1.0261
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4301: real time      1.4393

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1565519E-02  (-0.1620223E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0556404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6791
  0.6791

  free energy =  -0.179765251798E+04  energy without entropy=  -0.179765251798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2283: real time      0.2296
  RMM-DIIS:  cpu time      1.2123: real time      1.2226
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6218: real time      1.6346

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3270263E-03  (-0.3323554E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0563036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6969
  0.6969  0.6969

  free energy =  -0.179765284500E+04  energy without entropy=  -0.179765284500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      0.8015: real time      0.8073
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.1577: real time      1.1658

 eigenvalue-minimisations  :  1133
 total energy-change (2. order) :-0.3189607E-04  (-0.4006775E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0563036 magnetization 

  free energy =  -0.179765287690E+04  energy without entropy=  -0.179765287690E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0497
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5837: real time      0.5871
    FORCOR:  cpu time      0.1335: real time      0.1339
    FORHAR:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.65287690 eV

  energy  without entropy=    -1797.65287690  energy(sigma->0) =    -1797.65287690
 
 d Force =-0.7873157E-02[-0.622E-01, 0.464E-01]  d Energy =-0.7732546E-02-0.141E-03
 d Force = 0.1237769E+01[ 0.942E+00, 0.153E+01]  d Ewald  = 0.1237833E+01-0.642E-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     4.977730    1.086152
  FORCE total and by dimension   18.812709    4.271641
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.652877  see above
  kinetic energy EKIN   =        11.464982
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.187895 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.992
    WAVPRE:  cpu time      0.1844: real time      0.2290
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135912.23 KBytes
  max/ min on nodes  :       7001.03       4333.76

    ORTHCH:  cpu time      0.2228: real time      0.2240
     LOOP+:  cpu time      8.5766: real time      8.6881


--------------------------------------- Iteration    284(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8182: real time      2.8377
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9430: real time      2.9635

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.1110934E-02  (-0.1997129E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0590125 magnetization 

  free energy =  -0.179765173407E+04  energy without entropy=  -0.179765173407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      1.0222: real time      1.0290
    ORTHCH:  cpu time      0.0555: real time      0.0557
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0593: real time      0.0597
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4411: real time      1.4506

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1523059E-02  (-0.1569858E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0583818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5229
  0.5229

  free energy =  -0.179765325713E+04  energy without entropy=  -0.179765325713E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0662
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2287: real time      0.2300
  RMM-DIIS:  cpu time      1.2441: real time      1.2541
    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      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6592: real time      1.6718

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3216542E-03  (-0.3281655E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0579869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5388
  0.5388  0.5388

  free energy =  -0.179765357878E+04  energy without entropy=  -0.179765357878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2283: real time      0.2296
  RMM-DIIS:  cpu time      0.8129: real time      0.8189
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1683: real time      1.1765

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.2787557E-04  (-0.3907002E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0579869 magnetization 

  free energy =  -0.179765360666E+04  energy without entropy=  -0.179765360666E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0554
    FORLOC:  cpu time      0.0508: real time      0.0533
    FORNL :  cpu time      0.5782: real time      0.5816
    FORCOR:  cpu time      0.1000: real time      0.1003
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.65360666 eV

  energy  without entropy=    -1797.65360666  energy(sigma->0) =    -1797.65360666
 
 d Force = 0.5990710E-03[-0.533E-01, 0.545E-01]  d Energy = 0.7297586E-03-0.131E-03
 d Force = 0.1435487E+01[ 0.114E+01, 0.173E+01]  d Ewald  = 0.1435594E+01-0.107E-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     5.185194    1.091657
  FORCE total and by dimension   18.908055    4.350113
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.653607  see above
  kinetic energy EKIN   =        11.465664
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.187943 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1865: real time      0.2220
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135914.71 KBytes
  max/ min on nodes  :       7004.05       4334.11

    ORTHCH:  cpu time      0.2233: real time      0.2245
     LOOP+:  cpu time      8.5552: real time      8.6562


--------------------------------------- Iteration    285(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7195: real time      2.7383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8434: real time      2.8630

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.8608314E-02  (-0.1966597E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0586758 magnetization 

  free energy =  -0.179766218710E+04  energy without entropy=  -0.179766218710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0609
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2307: real time      0.2321
  RMM-DIIS:  cpu time      1.0620: real time      1.0701
    ORTHCH:  cpu time      0.0560: real time      0.0564
       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      1.4724: real time      1.4842

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1752264E-02  (-0.1809718E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0598470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4190
  0.4190

  free energy =  -0.179766393936E+04  energy without entropy=  -0.179766393936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      1.2549: real time      1.2639
    ORTHCH:  cpu time      0.0569: 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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6654: real time      1.6769

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4458966E-03  (-0.4473542E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0606235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6573
  0.6573  0.6573

  free energy =  -0.179766438526E+04  energy without entropy=  -0.179766438526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      0.8346: real time      0.8402
    ORTHCH:  cpu time      0.0553: real time      0.0557
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1894: real time      1.1973

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.3090382E-04  (-0.4747583E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0606235 magnetization 

  free energy =  -0.179766441616E+04  energy without entropy=  -0.179766441616E+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      0.5837: real time      0.5870
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0501: real time      0.1077
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.66441616 eV

  energy  without entropy=    -1797.66441616  energy(sigma->0) =    -1797.66441616
 
 d Force = 0.1053345E-01[-0.430E-01, 0.641E-01]  d Energy = 0.1080950E-01-0.276E-03
 d Force = 0.1611130E+01[ 0.131E+01, 0.191E+01]  d Ewald  = 0.1611253E+01-0.124E-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     5.393404    1.095961
  FORCE total and by dimension   18.982598    4.380871
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.664416  see above
  kinetic energy EKIN   =        11.476253
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.188164 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.989
    WAVPRE:  cpu time      0.1841: real time      0.2236
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135920.23 KBytes
  max/ min on nodes  :       7004.22       4336.02

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      8.5054: real time      8.6634


--------------------------------------- Iteration    286(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0583
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8123: real time      2.8313
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9342: real time      2.9542

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1954996E-01  (-0.2679105E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0627046 magnetization 

  free energy =  -0.179768393522E+04  energy without entropy=  -0.179768393522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      1.0673: real time      1.0741
    ORTHCH:  cpu time      0.0587: real time      0.0591
       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      1.4773: real time      1.4866

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1806604E-02  (-0.1893969E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0621122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5261
  0.5261

  free energy =  -0.179768574182E+04  energy without entropy=  -0.179768574182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      1.2166: real time      1.2258
    ORTHCH:  cpu time      0.0549: real time      0.0552
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6254: real time      1.6374

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4255673E-03  (-0.4262138E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0619023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8150
  0.8150  0.8150

  free energy =  -0.179768616739E+04  energy without entropy=  -0.179768616739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0619
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2269: real time      0.2284
  RMM-DIIS:  cpu time      0.8552: real time      0.8618
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2119: real time      1.2218

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.2815555E-04  (-0.5419406E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0619023 magnetization 

  free energy =  -0.179768619554E+04  energy without entropy=  -0.179768619554E+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      0.5794: real time      0.5832
    FORCOR:  cpu time      0.1000: real time      0.1004
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.68619554 eV

  energy  without entropy=    -1797.68619554  energy(sigma->0) =    -1797.68619554
 
 d Force = 0.2150698E-01[-0.318E-01, 0.748E-01]  d Energy = 0.2177938E-01-0.272E-03
 d Force = 0.1760029E+01[ 0.146E+01, 0.206E+01]  d Ewald  = 0.1760157E+01-0.128E-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     5.586391    1.098936
  FORCE total and by dimension   19.034128    4.355102
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.686196  see above
  kinetic energy EKIN   =        11.497791
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.188405 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1903: real time      0.1984
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135925.62 KBytes
  max/ min on nodes  :       7005.00       4334.16

    ORTHCH:  cpu time      0.2230: real time      0.2244
     LOOP+:  cpu time      8.5853: real time      8.6557


--------------------------------------- Iteration    287(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7910: real time      2.8101
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9139: real time      2.9338

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.3116827E-01  (-0.2192987E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0629048 magnetization 

  free energy =  -0.179771733566E+04  energy without entropy=  -0.179771733566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1075: real time      0.1082
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2248: real time      0.2262
  RMM-DIIS:  cpu time      1.0458: real time      1.0527
    ORTHCH:  cpu time      0.0553: real time      0.0555
       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      1.4963: real time      1.5058

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1624992E-02  (-0.1686811E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0638881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6776
  0.6776

  free energy =  -0.179771896065E+04  energy without entropy=  -0.179771896065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2280: real time      0.2293
  RMM-DIIS:  cpu time      1.2202: real time      1.2289
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0513: real time      0.0517
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6292: real time      1.6403

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.3887667E-03  (-0.3892561E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0644520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7956
  0.7956  0.7956

  free energy =  -0.179771934941E+04  energy without entropy=  -0.179771934941E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      0.8267: real time      0.8333
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1827: real time      1.1918

 eigenvalue-minimisations  :  1161
 total energy-change (2. order) :-0.3262304E-04  (-0.4621588E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0644520 magnetization 

  free energy =  -0.179771938204E+04  energy without entropy=  -0.179771938204E+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      0.5829: real time      0.5861
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0496: real time      0.0530
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.71938204 eV

  energy  without entropy=    -1797.71938204  energy(sigma->0) =    -1797.71938204
 
 d Force = 0.3301024E-01[-0.202E-01, 0.863E-01]  d Energy = 0.3318649E-01-0.176E-03
 d Force = 0.1877935E+01[ 0.157E+01, 0.218E+01]  d Ewald  = 0.1878048E+01-0.114E-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     5.745076    1.100745
  FORCE total and by dimension   19.065469    4.297263
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.719382  see above
  kinetic energy EKIN   =        11.530810
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.188572 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.988
    WAVPRE:  cpu time      0.1838: real time      0.2185
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135924.05 KBytes
  max/ min on nodes  :       7005.12       4333.55

    ORTHCH:  cpu time      0.2306: real time      0.2318
     LOOP+:  cpu time      8.5609: real time      8.6588


--------------------------------------- Iteration    288(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.9657: real time      2.9861
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0889: real time      3.1103

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.4304954E-01  (-0.1551538E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0662079 magnetization 

  free energy =  -0.179776239895E+04  energy without entropy=  -0.179776239895E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0831: real time      0.0836
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2263: real time      0.2278
  RMM-DIIS:  cpu time      1.0215: real time      1.0283
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4514: real time      1.4611

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1452225E-02  (-0.1508852E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0658895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8164
  0.8164

  free energy =  -0.179776385117E+04  energy without entropy=  -0.179776385117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0659
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2265: real time      0.2279
  RMM-DIIS:  cpu time      1.2264: real time      1.2352
    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      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6345: real time      1.6516

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.3788628E-03  (-0.3785818E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0658016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7190
  0.7190  0.7190

  free energy =  -0.179776423004E+04  energy without entropy=  -0.179776423004E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   4)  ---------------------------------------


    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      0.2324
  RMM-DIIS:  cpu time      0.8002: real time      0.8057
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1597: real time      1.1674

 eigenvalue-minimisations  :  1125
 total energy-change (2. order) :-0.3151967E-04  (-0.3854508E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0658016 magnetization 

  free energy =  -0.179776426156E+04  energy without entropy=  -0.179776426156E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6744: real time      0.6788
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.76426156 eV

  energy  without entropy=    -1797.76426156  energy(sigma->0) =    -1797.76426156
 
 d Force = 0.4468782E-01[-0.850E-02, 0.979E-01]  d Energy = 0.4487952E-01-0.192E-03
 d Force = 0.1961682E+01[ 0.165E+01, 0.227E+01]  d Ewald  = 0.1961770E+01-0.881E-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     5.852017    1.100967
  FORCE total and by dimension   19.069311    4.538308
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.764262  see above
  kinetic energy EKIN   =        11.575483
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.188779 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1914: real time      0.2004
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135918.26 KBytes
  max/ min on nodes  :       7006.16       4330.95

    ORTHCH:  cpu time      0.2228: real time      0.2242
     LOOP+:  cpu time      8.7672: real time      8.8436


--------------------------------------- Iteration    289(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8231: real time      2.8421
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9474: real time      2.9673

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.5464895E-01  (-0.1765940E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0665626 magnetization 

  free energy =  -0.179781887899E+04  energy without entropy=  -0.179781887899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0807: real time      0.0812
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2257: real time      0.2271
  RMM-DIIS:  cpu time      1.0220: real time      1.0290
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4479: real time      1.4574

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1427495E-02  (-0.1477777E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0676547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6809
  0.6809

  free energy =  -0.179782030648E+04  energy without entropy=  -0.179782030648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      1.2247: real time      1.2342
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6326: real time      1.6446

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.3511806E-03  (-0.3532573E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0682773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5927
  0.5927  0.5927

  free energy =  -0.179782065766E+04  energy without entropy=  -0.179782065766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2272: real time      0.2287
  RMM-DIIS:  cpu time      0.8618: real time      0.8690
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2168: real time      1.2263

 eigenvalue-minimisations  :  1134
 total energy-change (2. order) :-0.3019179E-04  (-0.3849634E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0682773 magnetization 

  free energy =  -0.179782068786E+04  energy without entropy=  -0.179782068785E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0500
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6294: real time      0.6360
    FORCOR:  cpu time      0.1018: 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  =     -1797.82068786 eV

  energy  without entropy=    -1797.82068785  energy(sigma->0) =    -1797.82068785
 
 d Force = 0.5613332E-01[ 0.277E-02, 0.109E+00]  d Energy = 0.5642630E-01-0.293E-03
 d Force = 0.2008833E+01[ 0.169E+01, 0.232E+01]  d Ewald  = 0.2008897E+01-0.635E-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     5.890045    1.099671
  FORCE total and by dimension   19.046852    4.676041
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.820688  see above
  kinetic energy EKIN   =        11.631576
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.189112 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1847: real time      0.2209
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135920.86 KBytes
  max/ min on nodes  :       7010.45       4328.45

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      8.6274: real time      8.7284


--------------------------------------- Iteration    290(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7350: real time      2.7546
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8593: real time      2.8799

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6546266E-01  (-0.1925720E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0703770 magnetization 

  free energy =  -0.179788612033E+04  energy without entropy=  -0.179788612032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    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      1.0313
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4341: real time      1.4437

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1445671E-02  (-0.1486647E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0698041 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5076
  0.5076

  free energy =  -0.179788756600E+04  energy without entropy=  -0.179788756599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      1.2117: real time      1.2202
    ORTHCH:  cpu time      0.0566: 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      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.6208: real time      1.6322

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3224344E-03  (-0.3221282E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0694361 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6868
  0.6868  0.6868

  free energy =  -0.179788788843E+04  energy without entropy=  -0.179788788842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      0.8088: real time      0.8145
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1653: real time      1.1733

 eigenvalue-minimisations  :  1157
 total energy-change (2. order) :-0.2618867E-04  (-0.3980148E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0694361 magnetization 

  free energy =  -0.179788791462E+04  energy without entropy=  -0.179788791461E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0777: real time      0.0781
    FORLOC:  cpu time      0.0422: real time      0.0423
    FORNL :  cpu time      0.6283: real time      0.6319
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.88791462 eV

  energy  without entropy=    -1797.88791461  energy(sigma->0) =    -1797.88791462
 
 d Force = 0.6695050E-01[ 0.135E-01, 0.120E+00]  d Energy = 0.6722677E-01-0.276E-03
 d Force = 0.2018047E+01[ 0.170E+01, 0.234E+01]  d Ewald  = 0.2018084E+01-0.363E-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     5.842284    1.096790
  FORCE total and by dimension   18.996956    4.696953
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.887915  see above
  kinetic energy EKIN   =        11.698455
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.189459 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   298.328
 mean temperature <T/S>/<1/S>  :   298.328

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.991
    WAVPRE:  cpu time      0.1951: real time      0.2103
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135917.39 KBytes
  max/ min on nodes  :       7011.21       4326.94

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.5036: real time      8.5791


--------------------------------------- Iteration    291(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7576: real time      2.7778
       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      2.8812: real time      2.9022

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.7519683E-01  (-0.1546983E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0701975 magnetization 

  free energy =  -0.179796308526E+04  energy without entropy=  -0.179796308523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0108: real time      0.0110
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      1.0282: real time      1.0358
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4367: real time      1.4469

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1412286E-02  (-0.1510697E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0715523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6514
  0.6514

  free energy =  -0.179796449755E+04  energy without entropy=  -0.179796449751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2888: real time      0.2904
  RMM-DIIS:  cpu time      1.2318: real time      1.2408
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0511: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7007: real time      1.7132

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.3516960E-03  (-0.3543637E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0722189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8853
  0.8853  0.8853

  free energy =  -0.179796484925E+04  energy without entropy=  -0.179796484921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2274: real time      0.2289
  RMM-DIIS:  cpu time      0.9300: real time      0.9382
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2848: real time      1.2954

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.1981721E-04  (-0.4291803E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0722189 magnetization 

  free energy =  -0.179796486906E+04  energy without entropy=  -0.179796486903E+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      0.5822: real time      0.5857
    FORCOR:  cpu time      0.1000: real time      0.1040
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.96486906 eV

  energy  without entropy=    -1797.96486903  energy(sigma->0) =    -1797.96486904
 
 d Force = 0.7669695E-01[ 0.228E-01, 0.131E+00]  d Energy = 0.7695444E-01-0.257E-03
 d Force = 0.1988646E+01[ 0.166E+01, 0.231E+01]  d Ewald  = 0.1988676E+01-0.300E-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     5.698577    1.092201
  FORCE total and by dimension   18.917473    4.591494
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.964869  see above
  kinetic energy EKIN   =        11.775044
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.189825 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1844: real time      0.2198
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135916.41 KBytes
  max/ min on nodes  :       7011.38       4327.95

    ORTHCH:  cpu time      0.2232: real time      0.2246
     LOOP+:  cpu time      8.6361: real time      8.7402


--------------------------------------- Iteration    292(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.8867: real time      2.9065
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0020: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.0122: real time      3.0334

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.8276321E-01  (-0.2466659E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0741511 magnetization 

  free energy =  -0.179804761245E+04  energy without entropy=  -0.179804761231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0619
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2284: real time      0.2300
  RMM-DIIS:  cpu time      1.0191: real time      1.0267
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0503: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4283: real time      1.4393

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1719752E-02  (-0.1809085E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0736474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7082
  0.7082

  free energy =  -0.179804933221E+04  energy without entropy=  -0.179804933205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2955: real time      0.2971
  RMM-DIIS:  cpu time      1.2420: real time      1.2507
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7189: real time      1.7302

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3752363E-03  (-0.3764386E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0733012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7748
  0.7748  0.7748

  free energy =  -0.179804970744E+04  energy without entropy=  -0.179804970729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2247: real time      0.2260
  RMM-DIIS:  cpu time      0.8427: real time      0.8486
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1947: real time      1.2028

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.3015828E-04  (-0.4947950E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0733012 magnetization 

  free energy =  -0.179804973760E+04  energy without entropy=  -0.179804973745E+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      0.5796: real time      0.5832
    FORCOR:  cpu time      0.1010: 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  =     -1798.04973760 eV

  energy  without entropy=    -1798.04973745  energy(sigma->0) =    -1798.04973753
 
 d Force = 0.8461372E-01[ 0.302E-01, 0.139E+00]  d Energy = 0.8486854E-01-0.255E-03
 d Force = 0.1921000E+01[ 0.159E+01, 0.225E+01]  d Ewald  = 0.1921030E+01-0.299E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.458110    1.086314
  FORCE total and by dimension   18.815513    4.362913
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.049738  see above
  kinetic energy EKIN   =        11.859524
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.190213 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1916: real time      0.1997
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135918.65 KBytes
  max/ min on nodes  :       7010.93       4327.26

    ORTHCH:  cpu time      0.2226: real time      0.2241
     LOOP+:  cpu time      8.6915: real time      8.7621


--------------------------------------- Iteration    293(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8851: real time      2.9165
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0690: real time      0.0692
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0283: real time      3.0607

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.8846829E-01  (-0.1951997E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0747409 magnetization 

  free energy =  -0.179813817573E+04  energy without entropy=  -0.179813817511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.0196: real time      1.0275
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4307: real time      1.4411

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1616212E-02  (-0.1652397E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0758526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6310
  0.6310

  free energy =  -0.179813979194E+04  energy without entropy=  -0.179813979133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      1.2047: real time      1.2136
    ORTHCH:  cpu time      0.0553: real time      0.0555
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6138: real time      1.6253

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3334902E-03  (-0.3361020E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0763997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5599
  0.5599  0.5599

  free energy =  -0.179814012543E+04  energy without entropy=  -0.179814012483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0814
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2240: real time      0.2253
  RMM-DIIS:  cpu time      0.8514: real time      0.8574
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2036: real time      1.2333

 eigenvalue-minimisations  :  1191
 total energy-change (2. order) :-0.3727007E-04  (-0.4533632E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0763997 magnetization 

  free energy =  -0.179814016270E+04  energy without entropy=  -0.179814016210E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0504
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5815: real time      0.5849
    FORCOR:  cpu time      0.1008: 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  =     -1798.14016270 eV

  energy  without entropy=    -1798.14016210  energy(sigma->0) =    -1798.14016240
 
 d Force = 0.9007221E-01[ 0.348E-01, 0.145E+00]  d Energy = 0.9042510E-01-0.353E-03
 d Force = 0.1816256E+01[ 0.149E+01, 0.215E+01]  d Ewald  = 0.1816289E+01-0.327E-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     5.127534    1.079806
  FORCE total and by dimension   18.702780    4.019770
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.140163  see above
  kinetic energy EKIN   =        11.949454
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.190709 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.996
    WAVPRE:  cpu time      0.1908: real time      0.1993
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135914.16 KBytes
  max/ min on nodes  :       7009.77       4324.02

    ORTHCH:  cpu time      0.2249: real time      0.2262
     LOOP+:  cpu time      8.6161: real time      8.7190


--------------------------------------- Iteration    294(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8082: real time      2.8271
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9334: real time      2.9532

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.9109874E-01  (-0.1828239E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0797922 magnetization 

  free energy =  -0.179823122417E+04  energy without entropy=  -0.179823122177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0923
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2269: real time      0.2282
  RMM-DIIS:  cpu time      1.0214: real time      1.0283
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0499: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4597: real time      1.4695

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1736655E-02  (-0.1804214E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0786145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5364
  0.5364

  free energy =  -0.179823296082E+04  energy without entropy=  -0.179823295846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      1.2229: real time      1.2324
    ORTHCH:  cpu time      0.0573: real time      0.0577
       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      1.6339: real time      1.6459

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3668173E-03  (-0.3728141E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0778406 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6334
  0.6334  0.6334

  free energy =  -0.179823332764E+04  energy without entropy=  -0.179823332530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2307: real time      0.2320
  RMM-DIIS:  cpu time      0.8439: real time      0.8502
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2029: real time      1.2114

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.2622941E-04  (-0.4829947E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0778406 magnetization 

  free energy =  -0.179823335387E+04  energy without entropy=  -0.179823335154E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0494
    FORLOC:  cpu time      0.0385: real time      0.0385
    FORNL :  cpu time      0.5860: real time      0.5896
    FORCOR:  cpu time      0.1028: real time      0.1032
    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  =     -1798.23335387 eV

  energy  without entropy=    -1798.23335154  energy(sigma->0) =    -1798.23335270
 
 d Force = 0.9278490E-01[ 0.367E-01, 0.149E+00]  d Energy = 0.9319117E-01-0.406E-03
 d Force = 0.1677207E+01[ 0.134E+01, 0.201E+01]  d Ewald  = 0.1677251E+01-0.446E-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     4.716882    1.073072
  FORCE total and by dimension   18.586147    3.574677
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.233354  see above
  kinetic energy EKIN   =        12.042099
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.191255 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.6964: real time      0.7060
    FEWALD:  cpu time      0.1575: real time      0.1579

 real space projection operators:
  total allocation   :     135909.02 KBytes
  max/ min on nodes  :       7011.77       4322.73

    ORTHCH:  cpu time      0.2312: real time      0.2325
     LOOP+:  cpu time      9.2380: real time      9.3089


--------------------------------------- Iteration    295(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0627
    SETDIJ:  cpu time      0.0106: real time      0.0107
     EDDAV:  cpu time      2.7908: real time      2.8197
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9166: real time      2.9476

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.9073428E-01  (-0.1930141E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0783165 magnetization 

  free energy =  -0.179832406192E+04  energy without entropy=  -0.179832405313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0814
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      1.0194: real time      1.0271
    ORTHCH:  cpu time      0.0566: real time      0.0570
       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      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4429: real time      1.4578

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1999623E-02  (-0.2103293E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0801632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5833
  0.5833

  free energy =  -0.179832606154E+04  energy without entropy=  -0.179832605274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2315: real time      0.2329
  RMM-DIIS:  cpu time      1.2585: real time      1.2683
    ORTHCH:  cpu time      0.0618: real time      0.0620
       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      1.6773: real time      1.6896

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.4770263E-03  (-0.4819466E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0813422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7763
  0.7763  0.7763

  free energy =  -0.179832653856E+04  energy without entropy=  -0.179832652982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0584
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2297: real time      0.2317
  RMM-DIIS:  cpu time      0.8665: real time      0.8726
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2233: real time      1.2322

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.2621888E-04  (-0.5654586E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0813422 magnetization 

  free energy =  -0.179832656478E+04  energy without entropy=  -0.179832655605E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0500
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5797: real time      0.5829
    FORCOR:  cpu time      0.1014: real time      0.1017
    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  =     -1798.32656478 eV

  energy  without entropy=    -1798.32655605  energy(sigma->0) =    -1798.32656042
 
 d Force = 0.9281109E-01[ 0.360E-01, 0.150E+00]  d Energy = 0.9321091E-01-0.400E-03
 d Force = 0.1507549E+01[ 0.117E+01, 0.184E+01]  d Ewald  = 0.1507622E+01-0.729E-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     4.246992    1.066716
  FORCE total and by dimension   18.476068    3.199529
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.326565  see above
  kinetic energy EKIN   =        12.134789
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.191776 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.1922: real time      0.1999
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135915.49 KBytes
  max/ min on nodes  :       7009.84       4324.09

    ORTHCH:  cpu time      0.2245: real time      0.2257
     LOOP+:  cpu time      8.6020: real time      8.6871


--------------------------------------- Iteration    296(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0616
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7348: real time      2.7534
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8621: real time      2.8815

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.8826567E-01  (-0.2516094E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0842328 magnetization 

  free energy =  -0.179841480423E+04  energy without entropy=  -0.179841477228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0854: real time      0.0859
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2994: real time      0.3011
  RMM-DIIS:  cpu time      1.5808: real time      1.5904
    ORTHCH:  cpu time      0.0866: real time      0.0869
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0560: real time      0.0562
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1221: real time      2.1345

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2123868E-02  (-0.2227913E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0836455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6319
  0.6319

  free energy =  -0.179841692810E+04  energy without entropy=  -0.179841689557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0694
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2241: real time      0.2254
  RMM-DIIS:  cpu time      1.2633: real time      1.2730
    ORTHCH:  cpu time      0.0556: real time      0.0558
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6646: real time      1.6878

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4282693E-03  (-0.4327449E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0832022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7578
  0.7578  0.7578

  free energy =  -0.179841735637E+04  energy without entropy=  -0.179841732417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2299: real time      0.2312
  RMM-DIIS:  cpu time      0.8823: real time      0.8894
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2399: real time      1.2492

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.2918475E-04  (-0.6101927E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0832022 magnetization 

  free energy =  -0.179841738555E+04  energy without entropy=  -0.179841735364E+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      0.5810: real time      0.5843
    FORCOR:  cpu time      0.1013: 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  =     -1798.41738555 eV

  energy  without entropy=    -1798.41735364  energy(sigma->0) =    -1798.41736960
 
 d Force = 0.9042066E-01[ 0.329E-01, 0.148E+00]  d Energy = 0.9082077E-01-0.400E-03
 d Force = 0.1312540E+01[ 0.977E+00, 0.165E+01]  d Ewald  = 0.1312627E+01-0.864E-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     3.737867    1.061125
  FORCE total and by dimension   18.379228    3.186014
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.417386  see above
  kinetic energy EKIN   =        12.225120
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.192266 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1841: real time      0.2248
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135917.20 KBytes
  max/ min on nodes  :       7012.06       4324.30

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      9.2193: real time      9.3335


--------------------------------------- Iteration    297(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7726: real time      2.7925
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8969: real time      2.9176

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.8370760E-01  (-0.2133264E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0850766 magnetization 

  free energy =  -0.179850106396E+04  energy without entropy=  -0.179850094635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2326: real time      0.2341
  RMM-DIIS:  cpu time      1.0181: real time      1.0252
    ORTHCH:  cpu time      0.0550: real time      0.0554
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4307: real time      1.4404

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2047057E-02  (-0.2095399E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0863374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6192
  0.6192

  free energy =  -0.179850311102E+04  energy without entropy=  -0.179850299449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2278: real time      0.2291
  RMM-DIIS:  cpu time      1.2253: real time      1.2336
    ORTHCH:  cpu time      0.0569: real time      0.0572
       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      1.6350: real time      1.6457

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.3826806E-03  (-0.3863351E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0870249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6601
  0.6601  0.6601

  free energy =  -0.179850349370E+04  energy without entropy=  -0.179850337870E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2265: real time      0.2278
  RMM-DIIS:  cpu time      0.8643: real time      0.8706
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2182: real time      1.2267

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.3833917E-04  (-0.5413377E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0870249 magnetization 

  free energy =  -0.179850353204E+04  energy without entropy=  -0.179850341771E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5815: real time      0.5850
    FORCOR:  cpu time      0.0995: real time      0.0998
    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  =     -1798.50353204 eV

  energy  without entropy=    -1798.50341771  energy(sigma->0) =    -1798.50347487
 
 d Force = 0.8579402E-01[ 0.275E-01, 0.144E+00]  d Energy = 0.8614649E-01-0.352E-03
 d Force = 0.1098199E+01[ 0.764E+00, 0.143E+01]  d Ewald  = 0.1098300E+01-0.101E-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     3.596805    1.056458
  FORCE total and by dimension   18.298390    3.170179
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.503532  see above
  kinetic energy EKIN   =        12.310863
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.192669 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1822: real time      0.2320
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135926.59 KBytes
  max/ min on nodes  :       7012.98       4326.54

    ORTHCH:  cpu time      0.2244: real time      0.2256
     LOOP+:  cpu time      8.5108: real time      8.6203


--------------------------------------- Iteration    298(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8340: real time      2.8527
       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      2.9584: real time      2.9781

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.7695233E-01  (-0.2239005E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0907527 magnetization 

  free energy =  -0.179858044603E+04  energy without entropy=  -0.179858002084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2298: real time      0.2316
  RMM-DIIS:  cpu time      1.0230: real time      1.0298
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4323: real time      1.4418

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2319727E-02  (-0.2394465E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0901981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5880
  0.5880

  free energy =  -0.179858276576E+04  energy without entropy=  -0.179858235351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0816: real time      0.0824
    SETDIJ:  cpu time      0.0170: real time      0.0171
    EDDIAG:  cpu time      0.2300: real time      0.2379
  RMM-DIIS:  cpu time      1.2133: real time      1.2243
    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      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6518: real time      1.6721

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4618563E-03  (-0.4667738E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0898102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6340
  0.6340  0.6340

  free energy =  -0.179858322761E+04  energy without entropy=  -0.179858282379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      0.8649: real time      0.8709
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2219: real time      1.2302

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.3927424E-04  (-0.6125466E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0898102 magnetization 

  free energy =  -0.179858326689E+04  energy without entropy=  -0.179858286691E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0500
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5799: real time      0.5832
    FORCOR:  cpu time      0.1000: real time      0.1004
    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  =     -1798.58326689 eV

  energy  without entropy=    -1798.58286691  energy(sigma->0) =    -1798.58306690
 
 d Force = 0.7941479E-01[ 0.206E-01, 0.138E+00]  d Energy = 0.7973485E-01-0.320E-03
 d Force = 0.8715128E+00[ 0.540E+00, 0.120E+01]  d Ewald  = 0.8716317E+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     3.565193    1.052924
  FORCE total and by dimension   18.237181    3.141001
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.583267  see above
  kinetic energy EKIN   =        12.390263
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.193004 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1853: real time      0.2264
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135937.55 KBytes
  max/ min on nodes  :       7016.21       4328.88

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      8.5947: real time      8.7026


--------------------------------------- Iteration    299(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.1849: real time      3.2068
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.3085: real time      3.3312

 eigenvalue-minimisations  :  2940
 total energy-change (2. order) :-0.6927175E-01  (-0.2564879E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0922637 magnetization 

  free energy =  -0.179865249937E+04  energy without entropy=  -0.179865108144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0612
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2301: real time      0.2314
  RMM-DIIS:  cpu time      1.0181: real time      1.0249
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.4290: real time      1.4393

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2615400E-02  (-0.2695115E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0933222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5328
  0.5328

  free energy =  -0.179865511477E+04  energy without entropy=  -0.179865385171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      1.2256: real time      1.2344
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6336: real time      1.6449

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.5417257E-03  (-0.5470727E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0944561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6525
  0.6525  0.6525

  free energy =  -0.179865565649E+04  energy without entropy=  -0.179865439735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      0.9027: real time      0.9091
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2599: real time      1.2685

 eigenvalue-minimisations  :  1273
 total energy-change (2. order) :-0.4400422E-04  (-0.6740085E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0944561 magnetization 

  free energy =  -0.179865570050E+04  energy without entropy=  -0.179865444791E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0488: real time      0.0491
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6221: real time      0.6262
    FORCOR:  cpu time      0.1002: real time      0.1115
    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  =     -1798.65570050 eV

  energy  without entropy=    -1798.65444791  energy(sigma->0) =    -1798.65507420
 
 d Force = 0.7183427E-01[ 0.124E-01, 0.131E+00]  d Energy = 0.7243361E-01-0.599E-03
 d Force = 0.6392884E+00[ 0.311E+00, 0.967E+00]  d Ewald  = 0.6394237E+00-0.135E-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     3.521931    1.049844
  FORCE total and by dimension   18.183831    3.097854
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.655700  see above
  kinetic energy EKIN   =        12.462097
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.193603 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1838: real time      0.2281
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135946.52 KBytes
  max/ min on nodes  :       7017.14       4330.49

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      9.0015: real time      9.1208


--------------------------------------- Iteration    300(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.9224: real time      2.9433
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0476: real time      3.0693

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.6085400E-01  (-0.2330324E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1000866 magnetization 

  free energy =  -0.179871651049E+04  energy without entropy=  -0.179871321346E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      1.0146: real time      1.0219
    ORTHCH:  cpu time      0.0549: real time      0.0552
       DOS:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4250: real time      1.4349

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2620852E-02  (-0.2707494E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0993692 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5666
  0.5666

  free energy =  -0.179871913135E+04  energy without entropy=  -0.179871603782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0619
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2282: real time      0.2295
  RMM-DIIS:  cpu time      1.2215: real time      1.2302
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6309: real time      1.6430

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.5245810E-03  (-0.5332340E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0993977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6982
  0.6982  0.6982

  free energy =  -0.179871965593E+04  energy without entropy=  -0.179871657459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      0.9007: real time      0.9071
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2562: real time      1.2648

 eigenvalue-minimisations  :  1262
 total energy-change (2. order) :-0.3851187E-04  (-0.6373234E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0993977 magnetization 

  free energy =  -0.179871969444E+04  energy without entropy=  -0.179871668856E+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      0.5797: real time      0.5832
    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  =     -1798.71969444 eV

  energy  without entropy=    -1798.71668856  energy(sigma->0) =    -1798.71819150
 
 d Force = 0.6350256E-01[ 0.390E-02, 0.123E+00]  d Energy = 0.6399394E-01-0.491E-03
 d Force = 0.4087383E+00[ 0.847E-01, 0.733E+00]  d Ewald  = 0.4088850E+00-0.147E-03


--------------------------------------------------------------------------------------------------------


    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     3.478567    1.046848
  FORCE total and by dimension   18.131931    3.040134
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.719694  see above
  kinetic energy EKIN   =        12.525598
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.194097 eV

  maximum distance moved by ions :      0.25E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   314.820
 mean temperature <T/S>/<1/S>  :   314.820

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1958: real time      0.2143
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135950.22 KBytes
  max/ min on nodes  :       7017.12       4332.59

    ORTHCH:  cpu time      0.2474: real time      0.2487
     LOOP+:  cpu time      8.7271: real time      8.8079


--------------------------------------- Iteration    301(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0363: real time      0.0364
     EDDAV:  cpu time      2.7542: real time      2.7731
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9015: real time      2.9213

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.5138178E-01  (-0.3060555E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1028387 magnetization 

  free energy =  -0.179877103771E+04  energy without entropy=  -0.179876595488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0798: real time      0.0809
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      1.0206: real time      1.0277
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4497: real time      1.4599

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2787498E-02  (-0.2863429E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1070458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6121
  0.6121

  free energy =  -0.179877382521E+04  energy without entropy=  -0.179876780992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      1.2248: real time      1.2333
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0675: real time      0.0677
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6506: real time      1.6616

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.4393453E-03  (-0.4644319E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1050842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5105
  0.5105  0.5105

  free energy =  -0.179877426455E+04  energy without entropy=  -0.179876908629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2273: real time      0.2289
  RMM-DIIS:  cpu time      0.8920: real time      0.8982
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2473: real time      1.2560

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.5881754E-04  (-0.7008588E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1050842 magnetization 

  free energy =  -0.179877432337E+04  energy without entropy=  -0.179876881072E+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      0.6205: real time      0.6293
    FORCOR:  cpu time      0.1107: real time      0.1246
    FORHAR:  cpu time      0.0502: real time      0.0507
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.77432337 eV

  energy  without entropy=    -1798.76881072  energy(sigma->0) =    -1798.77156705
 
 d Force = 0.5416876E-01[-0.624E-02, 0.115E+00]  d Energy = 0.5462893E-01-0.460E-03
 d Force = 0.1859994E+00[-0.134E+00, 0.506E+00]  d Ewald  = 0.1861631E+00-0.164E-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     3.470805    1.043891
  FORCE total and by dimension   18.080725    2.977699
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.774323  see above
  kinetic energy EKIN   =        12.579755
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.194568 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1878: real time      0.2498
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135942.15 KBytes
  max/ min on nodes  :       7017.95       4332.58

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.6348: real time      8.7758


--------------------------------------- Iteration    302(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7347: real time      2.7537
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8599: real time      2.8797

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.4023567E-01  (-0.2543718E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1085608 magnetization 

  free energy =  -0.179881450022E+04  energy without entropy=  -0.179880773556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0846
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      1.0469: real time      1.0546
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4743: real time      1.4909

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2809935E-02  (-0.2819786E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1166604 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5063
  0.5063

  free energy =  -0.179881731016E+04  energy without entropy=  -0.179880801522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2278: real time      0.2291
  RMM-DIIS:  cpu time      1.1921: real time      1.2009
    ORTHCH:  cpu time      0.0558: real time      0.0561
       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      1.6004: real time      1.6117

 eigenvalue-minimisations  :  1757
 total energy-change (2. order) :-0.3435607E-03  (-0.4358294E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1090837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3741
  0.3741  0.3741

  free energy =  -0.179881765372E+04  energy without entropy=  -0.179881069071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      0.9105: real time      0.9170
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2678: real time      1.2766

 eigenvalue-minimisations  :  1269
 total energy-change (2. order) :-0.4117504E-04  (-0.6689116E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1090837 magnetization 

  free energy =  -0.179881769489E+04  energy without entropy=  -0.179881003746E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6304: real time      0.6340
    FORCOR:  cpu time      0.1057: real time      0.1061
    FORHAR:  cpu time      0.4467: real time      0.4484
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.81769489 eV

  energy  without entropy=    -1798.81003746  energy(sigma->0) =    -1798.81386617
 
 d Force = 0.4298495E-01[-0.184E-01, 0.104E+00]  d Energy = 0.4337152E-01-0.387E-03
 d Force =-0.2316539E-01[-0.338E+00, 0.292E+00]  d Ewald  =-0.2297598E-01-0.189E-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     3.438454    1.041400
  FORCE total and by dimension   18.037584    2.906300
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.817695  see above
  kinetic energy EKIN   =        12.622726
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.194969 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1850: real time      0.2301
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135938.75 KBytes
  max/ min on nodes  :       7018.90       4333.55

    ORTHCH:  cpu time      0.2250: real time      0.2263
     LOOP+:  cpu time      8.9869: real time      9.0992


--------------------------------------- Iteration    303(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.7895: real time      2.8198
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9137: real time      2.9449

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2644028E-01  (-0.2229306E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1119408 magnetization 

  free energy =  -0.179884409399E+04  energy without entropy=  -0.179883541742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0825: real time      0.0831
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2260: real time      0.2274
  RMM-DIIS:  cpu time      1.0871: real time      1.0944
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5168: real time      1.5267

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3039904E-02  (-0.2992845E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1259147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3722
  0.3722

  free energy =  -0.179884713390E+04  energy without entropy=  -0.179883463468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      1.1968: real time      1.2064
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6055: real time      1.6176

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.2696208E-03  (-0.4947874E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1146178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2852
  0.2852  0.2852

  free energy =  -0.179884740352E+04  energy without entropy=  -0.179883851196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2298: real time      0.2311
  RMM-DIIS:  cpu time      0.8999: real time      0.9063
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2584: real time      1.2670

 eigenvalue-minimisations  :  1269
 total energy-change (2. order) :-0.3799888E-04  (-0.6740995E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1146178 magnetization 

  free energy =  -0.179884744152E+04  energy without entropy=  -0.179883775539E+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      0.5751: real time      0.5835
    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  =     -1798.84744152 eV

  energy  without entropy=    -1798.83775539  energy(sigma->0) =    -1798.84259845
 
 d Force = 0.2929418E-01[-0.335E-01, 0.921E-01]  d Energy = 0.2974662E-01-0.452E-03
 d Force =-0.2150533E+00[-0.526E+00, 0.961E-01]  d Ewald  =-0.2148427E+00-0.211E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.379471    1.040085
  FORCE total and by dimension   18.014798    3.102799
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.847442  see above
  kinetic energy EKIN   =        12.652021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.195421 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1842: real time      0.2230
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135940.27 KBytes
  max/ min on nodes  :       7020.11       4335.05

    ORTHCH:  cpu time      0.2245: real time      0.2259
     LOOP+:  cpu time      8.6215: real time      8.7373


--------------------------------------- Iteration    304(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8039: real time      2.8236
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9283: real time      2.9490

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.1018852E-01  (-0.2885004E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1214545 magnetization 

  free energy =  -0.179885759204E+04  energy without entropy=  -0.179884646342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.0349: real time      1.0424
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4446: real time      1.4546

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2871462E-02  (-0.2988257E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1244591 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3738
  0.3738

  free energy =  -0.179886046350E+04  energy without entropy=  -0.179884841227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2271: real time      0.2286
  RMM-DIIS:  cpu time      1.1992: real time      1.2103
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6073: real time      1.6209

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.4245807E-03  (-0.4532847E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1206516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3424
  0.3424  0.3424

  free energy =  -0.179886088808E+04  energy without entropy=  -0.179884992331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      0.8962: real time      0.9034
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2543: real time      1.2637

 eigenvalue-minimisations  :  1278
 total energy-change (2. order) :-0.5463749E-04  (-0.6555899E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1206516 magnetization 

  free energy =  -0.179886094272E+04  energy without entropy=  -0.179884920190E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5807: real time      0.5840
    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  =     -1798.86094272 eV

  energy  without entropy=    -1798.84920190  energy(sigma->0) =    -1798.85507231
 
 d Force = 0.1303277E-01[-0.509E-01, 0.770E-01]  d Energy = 0.1350120E-01-0.468E-03
 d Force =-0.3859336E+00[-0.693E+00,-0.788E-01]  d Ewald  =-0.3857058E+00-0.228E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0885: 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     3.740950    1.040891
  FORCE total and by dimension   18.028764    3.675789
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.860943  see above
  kinetic energy EKIN   =        12.665090
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.195852 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1966: real time      0.2044
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135951.43 KBytes
  max/ min on nodes  :       7019.49       4335.64

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.5917: real time      8.6637


--------------------------------------- Iteration    305(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8845: real time      2.9055
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0081: real time      3.0300

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.8115930E-02  (-0.2263495E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1235451 magnetization 

  free energy =  -0.179885277215E+04  energy without entropy=  -0.179884025190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.0200: real time      1.0271
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4304: real time      1.4400

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2829872E-02  (-0.2998448E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1281503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4264
  0.4264

  free energy =  -0.179885560203E+04  energy without entropy=  -0.179884223627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2280: real time      0.2293
  RMM-DIIS:  cpu time      1.1972: real time      1.2058
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6050: real time      1.6160

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.4541851E-03  (-0.4816999E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1244222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3839
  0.3839  0.3839

  free energy =  -0.179885605621E+04  energy without entropy=  -0.179884397322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      0.9257: real time      0.9320
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2814: real time      1.2900

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.4167498E-04  (-0.6301003E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1244222 magnetization 

  free energy =  -0.179885609789E+04  energy without entropy=  -0.179884282086E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0819: real time      0.0822
    FORLOC:  cpu time      0.0502: real time      0.0504
    FORNL :  cpu time      0.5823: real time      0.5865
    FORCOR:  cpu time      0.1007: real time      0.1010
    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  =     -1798.85609789 eV

  energy  without entropy=    -1798.84282086  energy(sigma->0) =    -1798.84945937
 
 d Force =-0.5235139E-02[-0.703E-01, 0.599E-01]  d Energy =-0.4844835E-02-0.390E-03
 d Force =-0.5323802E+00[-0.836E+00,-0.229E+00]  d Ewald  =-0.5321525E+00-0.228E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0747: real time      0.0750


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.380229    1.045456
  FORCE total and by dimension   18.107823    4.328830
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.856098  see above
  kinetic energy EKIN   =        12.659977
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.196121 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1843: real time      0.2734
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135950.61 KBytes
  max/ min on nodes  :       7020.66       4337.25

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      8.7016: real time      8.8533


--------------------------------------- Iteration    306(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8252: real time      2.8444
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9497: real time      2.9698

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.2800094E-01  (-0.3212674E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1299799 magnetization 

  free energy =  -0.179882805527E+04  energy without entropy=  -0.179881440497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0633
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.0216: real time      1.0287
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4339: real time      1.4444

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3115796E-02  (-0.3268501E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1308690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6235
  0.6235

  free energy =  -0.179883117106E+04  energy without entropy=  -0.179881728071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   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      0.2309
  RMM-DIIS:  cpu time      1.1747: real time      1.1832
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5843: real time      1.5953

 eigenvalue-minimisations  :  1747
 total energy-change (2. order) :-0.4513341E-03  (-0.4762432E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1282249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6126
  0.6126  0.6126

  free energy =  -0.179883162240E+04  energy without entropy=  -0.179881842508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2882: real time      0.2911
  RMM-DIIS:  cpu time      0.9182: real time      0.9369
    ORTHCH:  cpu time      0.0879: real time      0.0883
       DOS:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.3671: real time      1.3896

 eigenvalue-minimisations  :  1323
 total energy-change (2. order) :-0.5981442E-04  (-0.7540655E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1282249 magnetization 

  free energy =  -0.179883168221E+04  energy without entropy=  -0.179881734806E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0557: real time      0.0560
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5933: real time      0.5967
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.83168221 eV

  energy  without entropy=    -1798.81734806  energy(sigma->0) =    -1798.82451514
 
 d Force =-0.2463139E-01[-0.907E-01, 0.414E-01]  d Energy =-0.2441568E-01-0.216E-03
 d Force =-0.6500900E+00[-0.950E+00,-0.350E+00]  d Ewald  =-0.6498711E+00-0.219E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0756


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.099835    1.054682
  FORCE total and by dimension   18.267622    5.060899
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.831682  see above
  kinetic energy EKIN   =        12.635583
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.196099 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1847: real time      0.2399
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135946.14 KBytes
  max/ min on nodes  :       7024.16       4337.32

    ORTHCH:  cpu time      0.2254: real time      0.2267
     LOOP+:  cpu time      8.6875: real time      8.8164


--------------------------------------- Iteration    307(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0611
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7167: real time      2.7358
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8436: real time      2.8641

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.4636341E-01  (-0.2545357E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1299213 magnetization 

  free energy =  -0.179878525898E+04  energy without entropy=  -0.179877133697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      1.0180: real time      1.0252
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4267: real time      1.4371

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3110037E-02  (-0.3236824E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1370660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6862
  0.6862

  free energy =  -0.179878836902E+04  energy without entropy=  -0.179877286995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.1818: real time      1.1902
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5919: real time      1.6028

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.5825870E-03  (-0.5122670E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1236603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4376
  0.6530  0.2223

  free energy =  -0.179878895161E+04  energy without entropy=  -0.179877719922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      0.9817: real time      0.9893
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3886: real time      1.3987

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.1284232E-03  (-0.8025873E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1329451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5942
  0.7819  0.7819  0.2187

  free energy =  -0.179878882318E+04  energy without entropy=  -0.179877453071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2264: real time      0.2279
  RMM-DIIS:  cpu time      0.6875: real time      0.6927
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.0418: real time      1.0492

 eigenvalue-minimisations  :   953
 total energy-change (2. order) : 0.1209236E-04  (-0.2269039E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1329451 magnetization 

  free energy =  -0.179878881109E+04  energy without entropy=  -0.179877449670E+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      0.5817: real time      0.5853
    FORCOR:  cpu time      0.1004: 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  =     -1798.78881109 eV

  energy  without entropy=    -1798.77449670  energy(sigma->0) =    -1798.78165390
 
 d Force =-0.4308386E-01[-0.109E+00, 0.230E-01]  d Energy =-0.4287112E-01-0.213E-03
 d Force =-0.7357723E+00[-0.103E+01,-0.440E+00]  d Ewald  =-0.7355836E+00-0.189E-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     5.874683    1.069899
  FORCE total and by dimension   18.531198    5.845246
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.788811  see above
  kinetic energy EKIN   =        12.592904
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.195907 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.007
    WAVPRE:  cpu time      0.1866: real time      0.2270
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135942.31 KBytes
  max/ min on nodes  :       7024.16       4338.48

    ORTHCH:  cpu time      0.2217: real time      0.2231
     LOOP+:  cpu time      9.6261: real time      9.7376


--------------------------------------- Iteration    308(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7792: real time      2.7999
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9033: real time      2.9249

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.6092363E-01  (-0.3309622E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1363403 magnetization 

  free energy =  -0.179872789956E+04  energy without entropy=  -0.179871299452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1102: real time      0.1109
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2459: real time      0.2474
  RMM-DIIS:  cpu time      1.0187: real time      1.0262
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4966: real time      1.5070

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3087517E-02  (-0.3227817E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1321931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7239
  0.7239

  free energy =  -0.179873098707E+04  energy without entropy=  -0.179871706171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2298: real time      0.2314
  RMM-DIIS:  cpu time      1.2159: real time      1.2250
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6253: real time      1.6369

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5588875E-03  (-0.5290436E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1419748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4367
  0.6808  0.1925

  free energy =  -0.179873154596E+04  energy without entropy=  -0.179871503170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      0.9193: real time      0.9262
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2749: real time      1.2843

 eigenvalue-minimisations  :  1291
 total energy-change (2. order) : 0.3343246E-04  (-0.7844997E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1419748 magnetization 

  free energy =  -0.179873151253E+04  energy without entropy=  -0.179871699453E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0512
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5808: real time      0.5841
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1798.73151253 eV

  energy  without entropy=    -1798.71699453  energy(sigma->0) =    -1798.72425353
 
 d Force =-0.5757866E-01[-0.123E+00, 0.774E-02]  d Energy =-0.5729856E-01-0.280E-03
 d Force =-0.7855477E+00[-0.108E+01,-0.493E+00]  d Ewald  =-0.7854132E+00-0.134E-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     6.671615    1.090301
  FORCE total and by dimension   18.884572    6.647536
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.731513  see above
  kinetic energy EKIN   =        12.535891
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.195621 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.010
    WAVPRE:  cpu time      0.1900: real time      0.1998
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135938.51 KBytes
  max/ min on nodes  :       7023.19       4340.28

    ORTHCH:  cpu time      0.2243: real time      0.2257
     LOOP+:  cpu time      8.6389: real time      8.7125


--------------------------------------- Iteration    309(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8471: real time      2.8684
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9719: real time      2.9940

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.6787934E-01  (-0.3898008E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1335532 magnetization 

  free energy =  -0.179866366662E+04  energy without entropy=  -0.179864905433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0831
    SETDIJ:  cpu time      0.0111: real time      0.0113
    EDDIAG:  cpu time      0.2259: real time      0.2273
  RMM-DIIS:  cpu time      1.0200: real time      1.0274
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4451: real time      1.4594

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2807045E-02  (-0.2969892E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1374022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4483
  0.4483

  free energy =  -0.179866647367E+04  energy without entropy=  -0.179865110038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2279: real time      0.2295
  RMM-DIIS:  cpu time      1.1900: real time      1.1984
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5974: real time      1.6085

 eigenvalue-minimisations  :  1755
 total energy-change (2. order) :-0.4664921E-03  (-0.4814852E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1327537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3628
  0.3628  0.3628

  free energy =  -0.179866694016E+04  energy without entropy=  -0.179865289149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2280: real time      0.2293
  RMM-DIIS:  cpu time      0.9003: real time      0.9068
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2560: real time      1.2645

 eigenvalue-minimisations  :  1275
 total energy-change (2. order) :-0.3958361E-04  (-0.6955799E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1327537 magnetization 

  free energy =  -0.179866697974E+04  energy without entropy=  -0.179865167584E+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      0.5797: real time      0.5831
    FORCOR:  cpu time      0.1005: real time      0.1009
    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  =     -1798.66697974 eV

  energy  without entropy=    -1798.65167584  energy(sigma->0) =    -1798.65932779
 
 d Force =-0.6480102E-01[-0.128E+00,-0.148E-02]  d Energy =-0.6453278E-01-0.268E-03
 d Force =-0.7971758E+00[-0.109E+01,-0.508E+00]  d Ewald  =-0.7971030E+00-0.727E-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     7.445341    1.114293
  FORCE total and by dimension   19.300118    7.422009
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.666980  see above
  kinetic energy EKIN   =        12.471777
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.195202 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.013
    WAVPRE:  cpu time      0.1837: real time      0.2324
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135923.86 KBytes
  max/ min on nodes  :       7021.64       4338.51

    ORTHCH:  cpu time      0.2240: real time      0.2252
     LOOP+:  cpu time      8.6030: real time      8.7320


--------------------------------------- Iteration    310(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0128: real time      0.0128
     EDDAV:  cpu time      2.8714: real time      2.9029
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9949: real time      3.0273

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.6488781E-01  (-0.3106608E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1386612 magnetization 

  free energy =  -0.179860205235E+04  energy without entropy=  -0.179858680131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0856: real time      0.0863
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.0199: real time      1.0267
    ORTHCH:  cpu time      0.0577: real time      0.0579
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4576: real time      1.4670

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2772102E-02  (-0.2985566E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1307280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3479
  0.3479

  free energy =  -0.179860482445E+04  energy without entropy=  -0.179859146524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      1.1981: real time      1.2068
    ORTHCH:  cpu time      0.0549: real time      0.0552
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0498: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6054: real time      1.6171

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.5524103E-03  (-0.6083344E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1409257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2546
  0.2546  0.2546

  free energy =  -0.179860537687E+04  energy without entropy=  -0.179858931973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2284: real time      0.2300
  RMM-DIIS:  cpu time      0.9153: real time      0.9218
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2727: real time      1.2817

 eigenvalue-minimisations  :  1305
 total energy-change (2. order) : 0.8820709E-05  (-0.7149772E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1409257 magnetization 

  free energy =  -0.179860536804E+04  energy without entropy=  -0.179859090705E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5829: real time      0.5866
    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  =     -1798.60536804 eV

  energy  without entropy=    -1798.59090705  energy(sigma->0) =    -1798.59813755
 
 d Force =-0.6192633E-01[-0.123E+00,-0.121E-02]  d Energy =-0.6161170E-01-0.315E-03
 d Force =-0.7691076E+00[-0.106E+01,-0.483E+00]  d Ewald  =-0.7691133E+00 0.576E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0755


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.133278    1.139096
  FORCE total and by dimension   19.729716    8.106374
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.605368  see above
  kinetic energy EKIN   =        12.410583
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.194785 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   325.562
 mean temperature <T/S>/<1/S>  :   325.562

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.014
    WAVPRE:  cpu time      0.1950: real time      0.2108
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135912.41 KBytes
  max/ min on nodes  :       7021.16       4338.23

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.6745: real time      8.7634


--------------------------------------- Iteration    311(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8326: real time      2.8522
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9588: real time      2.9792

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5065895E-01  (-0.4590353E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1343646 magnetization 

  free energy =  -0.179855471791E+04  energy without entropy=  -0.179854028621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.0213: real time      1.0291
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4338: real time      1.4440

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2880078E-02  (-0.3119868E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1399537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5544
  0.5544

  free energy =  -0.179855759799E+04  energy without entropy=  -0.179854196330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.1831: real time      1.1917
    ORTHCH:  cpu time      0.0644: real time      0.0647
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6032: real time      1.6144

 eigenvalue-minimisations  :  1748
 total energy-change (2. order) :-0.5397801E-03  (-0.5813492E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1296552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3734
  0.4298  0.3171

  free energy =  -0.179855813777E+04  energy without entropy=  -0.179854516679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      1.0193: real time      1.0262
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3777: real time      1.3868

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) : 0.1878937E-04  (-0.9097719E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1296552 magnetization 

  free energy =  -0.179855811898E+04  energy without entropy=  -0.179854293113E+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      0.5814: real time      0.5863
    FORCOR:  cpu time      0.1002: 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  =     -1798.55811898 eV

  energy  without entropy=    -1798.54293113  energy(sigma->0) =    -1798.55052505
 
 d Force =-0.4740179E-01[-0.105E+00, 0.101E-01]  d Energy =-0.4724907E-01-0.153E-03
 d Force =-0.7079038E+00[-0.993E+00,-0.423E+00]  d Ewald  =-0.7079559E+00 0.522E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: 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     8.676524    1.160417
  FORCE total and by dimension   20.099007    8.642942
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.558119  see above
  kinetic energy EKIN   =        12.363819
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.194300 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.011
    WAVPRE:  cpu time      0.1857: real time      0.2168
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135906.62 KBytes
  max/ min on nodes  :       7022.42       4339.12

    ORTHCH:  cpu time      0.2234: real time      0.2248
     LOOP+:  cpu time      8.7064: real time      8.8128


--------------------------------------- Iteration    312(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8975: real time      2.9189
       DOS:  cpu time      0.0013: 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      3.0200: real time      3.0424

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.2545017E-01  (-0.3615039E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1376293 magnetization 

  free energy =  -0.179853268760E+04  energy without entropy=  -0.179851795807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2319: real time      0.2333
  RMM-DIIS:  cpu time      1.0182: real time      1.0260
    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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4312: real time      1.4415

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2902419E-02  (-0.2921241E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1257839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5692
  0.5692

  free energy =  -0.179853559002E+04  energy without entropy=  -0.179852351695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2791: real time      0.2807
  RMM-DIIS:  cpu time      1.1906: real time      1.2010
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.0506: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6493: real time      1.6624

 eigenvalue-minimisations  :  1733
 total energy-change (2. order) :-0.5390406E-03  (-0.5760133E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1449168 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4495
  0.7060  0.1929

  free energy =  -0.179853612906E+04  energy without entropy=  -0.179851903782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      1.0570: real time      1.0671
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4703: real time      1.4831

 eigenvalue-minimisations  :  1457
 total energy-change (2. order) : 0.2187147E-03  (-0.9929600E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1319645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7780
  1.0732  1.0732  0.1875

  free energy =  -0.179853591035E+04  energy without entropy=  -0.179852199048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2319: real time      0.2333
  RMM-DIIS:  cpu time      0.8928: real time      0.8996
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2532: real time      1.2622

 eigenvalue-minimisations  :  1278
 total energy-change (2. order) : 0.2542381E-04  (-0.6353216E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1319645 magnetization 

  free energy =  -0.179853588492E+04  energy without entropy=  -0.179852167307E+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      0.5804: real time      0.5845
    FORCOR:  cpu time      0.1021: real time      0.1027
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.53588492 eV

  energy  without entropy=    -1798.52167307  energy(sigma->0) =    -1798.52877900
 
 d Force =-0.2218428E-01[-0.773E-01, 0.329E-01]  d Energy =-0.2223406E-01 0.498E-04
 d Force =-0.6208089E+00[-0.907E+00,-0.334E+00]  d Ewald  =-0.6208933E+00 0.844E-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     9.014050    1.174770
  FORCE total and by dimension   20.347621    8.972245
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.535885  see above
  kinetic energy EKIN   =        12.342050
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.193834 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.1846: real time      0.2226
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135893.67 KBytes
  max/ min on nodes  :       7021.08       4340.80

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time     10.1575: real time     10.2742


--------------------------------------- Iteration    313(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.8519: real time      2.8724
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9777: real time      2.9991

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.7172890E-02  (-0.3618090E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1290809 magnetization 

  free energy =  -0.179854308324E+04  energy without entropy=  -0.179852962232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      1.0805: real time      1.0881
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4911: real time      1.5012

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2426771E-02  (-0.2473529E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1380080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5562
  0.5562

  free energy =  -0.179854551001E+04  energy without entropy=  -0.179853005267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      1.1952: real time      1.2048
    ORTHCH:  cpu time      0.0555: real time      0.0559
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6053: real time      1.6173

 eigenvalue-minimisations  :  1749
 total energy-change (2. order) :-0.4730394E-03  (-0.4654832E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1234964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4382
  0.6701  0.2063

  free energy =  -0.179854598305E+04  energy without entropy=  -0.179853433342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      0.9184: real time      0.9253
    ORTHCH:  cpu time      0.0568: real time      0.0571
       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      1.3298: real time      1.3390

 eigenvalue-minimisations  :  1318
 total energy-change (2. order) : 0.1248160E-03  (-0.7224594E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1317099 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7374
  1.0030  1.0030  0.2062

  free energy =  -0.179854585823E+04  energy without entropy=  -0.179853205920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      0.8081: real time      0.8140
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1654: real time      1.1736

 eigenvalue-minimisations  :  1151
 total energy-change (2. order) : 0.2085727E-04  (-0.4415091E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1317099 magnetization 

  free energy =  -0.179854583737E+04  energy without entropy=  -0.179853188326E+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      0.5797: real time      0.5832
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1798.54583737 eV

  energy  without entropy=    -1798.53188326  energy(sigma->0) =    -1798.53886032
 
 d Force = 0.1004178E-01[-0.438E-01, 0.639E-01]  d Energy = 0.9952451E-02 0.893E-04
 d Force =-0.5244035E+00[-0.816E+00,-0.233E+00]  d Ewald  =-0.5244906E+00 0.872E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0787


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.104866    1.178781
  FORCE total and by dimension   20.417084    9.055060
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.545837  see above
  kinetic energy EKIN   =        12.352164
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.193674 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1901: real time      0.2008
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135891.35 KBytes
  max/ min on nodes  :       7020.78       4342.16

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      9.9088: real time      9.9918


--------------------------------------- Iteration    314(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8285: real time      2.8477
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9512: real time      2.9712

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.4161252E-01  (-0.2029909E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1298221 magnetization 

  free energy =  -0.179858747075E+04  energy without entropy=  -0.179857406362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.0199: real time      1.0276
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4315: real time      1.4419

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1720819E-02  (-0.1737196E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1243545 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4789
  0.4789

  free energy =  -0.179858919157E+04  energy without entropy=  -0.179857707806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.2304: real time      0.2340
  RMM-DIIS:  cpu time      1.2225: real time      1.2322
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6333: real time      1.6477

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.4795769E-03  (-0.4900419E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1320235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3675
  0.5327  0.2023

  free energy =  -0.179858967115E+04  energy without entropy=  -0.179857550967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: 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      0.8140: real time      0.8200
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1719: real time      1.1802

 eigenvalue-minimisations  :  1122
 total energy-change (2. order) : 0.2899353E-05  (-0.4340061E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1320235 magnetization 

  free energy =  -0.179858966825E+04  energy without entropy=  -0.179857661113E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0500
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6249: real time      0.6283
    FORCOR:  cpu time      0.1001: real time      0.1005
    FORHAR:  cpu time      0.0629: real time      0.0631
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.58966825 eV

  energy  without entropy=    -1798.57661113  energy(sigma->0) =    -1798.58313969
 
 d Force = 0.4370156E-01[-0.106E-01, 0.980E-01]  d Energy = 0.4383088E-01-0.129E-03
 d Force =-0.4341331E+00[-0.735E+00,-0.133E+00]  d Ewald  =-0.4342200E+00 0.870E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: 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     8.930875    1.171423
  FORCE total and by dimension   20.289639    8.874754
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.589668  see above
  kinetic energy EKIN   =        12.395555
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.194113 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1890: real time      0.1996
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135903.65 KBytes
  max/ min on nodes  :       7022.74       4342.40

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.5802: real time      8.6552


--------------------------------------- Iteration    315(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8674: real time      2.8900
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9905: real time      3.0141

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.7126002E-01  (-0.3277153E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1235728 magnetization 

  free energy =  -0.179866093117E+04  energy without entropy=  -0.179864836495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0846: real time      0.0852
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2253: real time      0.2267
  RMM-DIIS:  cpu time      1.0195: real time      1.0269
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4517: real time      1.4615

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1679022E-02  (-0.1744547E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1242811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6348
  0.6348

  free energy =  -0.179866261019E+04  energy without entropy=  -0.179865007537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      1.2206: real time      1.2293
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6313: real time      1.6426

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4042016E-03  (-0.4026541E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1246414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9439
  0.9439  0.9439

  free energy =  -0.179866301440E+04  energy without entropy=  -0.179865046909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0909: real time      0.0915
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2318: real time      0.2338
  RMM-DIIS:  cpu time      0.8487: real time      0.8557
    ORTHCH:  cpu time      0.0549: real time      0.0552
       DOS:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.2405: real time      1.2506

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.2746278E-04  (-0.4866262E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1246414 magnetization 

  free energy =  -0.179866304186E+04  energy without entropy=  -0.179865052204E+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      0.5797: real time      0.5835
    FORCOR:  cpu time      0.1002: real time      0.1005
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.66304186 eV

  energy  without entropy=    -1798.65052204  energy(sigma->0) =    -1798.65678195
 
 d Force = 0.7308712E-01[ 0.175E-01, 0.129E+00]  d Energy = 0.7337361E-01-0.286E-03
 d Force =-0.3683118E+00[-0.682E+00,-0.550E-01]  d Ewald  =-0.3683886E+00 0.768E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.1172


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.504240    1.153577
  FORCE total and by dimension   19.980538    8.444526
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.663042  see above
  kinetic energy EKIN   =        12.467993
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.195049 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.981
    WAVPRE:  cpu time      0.1864: real time      0.2202
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135910.48 KBytes
  max/ min on nodes  :       7023.45       4343.75

    ORTHCH:  cpu time      0.2256: real time      0.2269
     LOOP+:  cpu time      8.6502: real time      8.7883


--------------------------------------- Iteration    316(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0591
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7950: real time      2.8137
       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      2.9186: real time      2.9384

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.9136644E-01  (-0.1956935E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1221136 magnetization 

  free energy =  -0.179875438083E+04  energy without entropy=  -0.179874185290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0896: real time      0.0902
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2263: real time      0.2278
  RMM-DIIS:  cpu time      1.0209: real time      1.0280
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4572: real time      1.4672

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1507875E-02  (-0.1650930E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1128548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5184
  0.5184

  free energy =  -0.179875588871E+04  energy without entropy=  -0.179874581805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2278: real time      0.2295
  RMM-DIIS:  cpu time      1.2577: real time      1.2672
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0047: real time      0.0048
    CHARGE:  cpu time      0.0784: real time      0.0789
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6974: real time      1.7099

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3711872E-03  (-0.3960421E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1276649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4863
  0.7641  0.2085

  free energy =  -0.179875625989E+04  energy without entropy=  -0.179874241040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0828: real time      0.0833
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      0.8454: real time      0.8514
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2761: real time      1.2847

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) : 0.1051089E-03  (-0.5275276E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1192996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7791
  1.0654  1.0654  0.2065

  free energy =  -0.179875615479E+04  energy without entropy=  -0.179874440757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2291: real time      0.2311
  RMM-DIIS:  cpu time      0.6948: real time      0.6998
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.0515: real time      1.0594

 eigenvalue-minimisations  :   962
 total energy-change (2. order) :-0.1658904E-05  (-0.2515068E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1192996 magnetization 

  free energy =  -0.179875615644E+04  energy without entropy=  -0.179874429501E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0475: real time      0.0478
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5788: real time      0.5822
    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  =     -1798.75615644 eV

  energy  without entropy=    -1798.74429501  energy(sigma->0) =    -1798.75022573
 
 d Force = 0.9307361E-01[ 0.346E-01, 0.152E+00]  d Energy = 0.9311459E-01-0.410E-04
 d Force =-0.3394166E+00[-0.667E+00,-0.118E-01]  d Ewald  =-0.3395054E+00 0.888E-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     7.863537    1.128322
  FORCE total and by dimension   19.543107    7.802586
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.756156  see above
  kinetic energy EKIN   =        12.560203
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.195953 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.974
    WAVPRE:  cpu time      0.1908: real time      0.2002
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135930.36 KBytes
  max/ min on nodes  :       7026.77       4343.58

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      9.7716: real time      9.8502


--------------------------------------- Iteration    317(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8100: real time      2.8305
       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      2.9340: real time      2.9553

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.9813094E-01  (-0.1625052E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1121805 magnetization 

  free energy =  -0.179885428572E+04  energy without entropy=  -0.179884356965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2313: real time      0.2329
  RMM-DIIS:  cpu time      1.0204: real time      1.0271
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4306: real time      1.4401

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1624299E-02  (-0.1598511E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1233453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3504
  0.3504

  free energy =  -0.179885591002E+04  energy without entropy=  -0.179884275226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2280: real time      0.2296
  RMM-DIIS:  cpu time      1.2293: real time      1.2414
    ORTHCH:  cpu time      0.0562: real time      0.0564
       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      1.6387: real time      1.6534

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2820635E-03  (-0.3896004E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1134806 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3810
  0.5504  0.2117

  free energy =  -0.179885619209E+04  energy without entropy=  -0.179884576203E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      0.8070: real time      0.8127
    ORTHCH:  cpu time      0.0556: real time      0.0560
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.1656: real time      1.1736

 eigenvalue-minimisations  :  1127
 total energy-change (2. order) : 0.4253729E-05  (-0.4282032E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1134806 magnetization 

  free energy =  -0.179885618783E+04  energy without entropy=  -0.179884496548E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0503
    FORLOC:  cpu time      0.0387: real time      0.0388
    FORNL :  cpu time      0.5809: real time      0.5851
    FORCOR:  cpu time      0.1006: 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  =     -1798.85618783 eV

  energy  without entropy=    -1798.84496548  energy(sigma->0) =    -1798.85057666
 
 d Force = 0.9990040E-01[ 0.380E-01, 0.162E+00]  d Energy = 0.1000314E+00-0.131E-03
 d Force =-0.3550212E+00[-0.697E+00,-0.130E-01]  d Ewald  =-0.3551304E+00 0.109E-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     7.078570    1.100379
  FORCE total and by dimension   19.059119    7.018462
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.856188  see above
  kinetic energy EKIN   =        12.659197
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.196991 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.963 BETA=-0.971
    WAVPRE:  cpu time      0.1904: real time      0.1996
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135930.16 KBytes
  max/ min on nodes  :       7029.44       4343.70

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      8.5087: real time      8.6134


--------------------------------------- Iteration    318(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      2.8067: real time      2.8255
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9315: real time      2.9511

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.9142008E-01  (-0.3056936E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1132523 magnetization 

  free energy =  -0.179894761216E+04  energy without entropy=  -0.179893649907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2318: real time      0.2332
  RMM-DIIS:  cpu time      1.0571: real time      1.0727
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4671: real time      1.4852

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1792966E-02  (-0.1782832E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1054046 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3837
  0.3837

  free energy =  -0.179894940513E+04  energy without entropy=  -0.179894028758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2282: real time      0.2295
  RMM-DIIS:  cpu time      1.2110: real time      1.2201
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6198: real time      1.6315

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.3277249E-03  (-0.3951116E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1134386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3425
  0.4637  0.2214

  free energy =  -0.179894973285E+04  energy without entropy=  -0.179893847838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      0.8413: real time      0.8475
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1968: real time      1.2053

 eigenvalue-minimisations  :  1187
 total energy-change (2. order) :-0.1942310E-04  (-0.4766321E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1134386 magnetization 

  free energy =  -0.179894975228E+04  energy without entropy=  -0.179893920623E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0499
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5826: real time      0.5861
    FORCOR:  cpu time      0.0999: real time      0.1003
    FORHAR:  cpu time      0.0496: 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  =     -1798.94975228 eV

  energy  without entropy=    -1798.93920623  energy(sigma->0) =    -1798.94447925
 
 d Force = 0.9340587E-01[ 0.289E-01, 0.158E+00]  d Energy = 0.9356444E-01-0.159E-03
 d Force =-0.4129195E+00[-0.768E+00,-0.582E-01]  d Ewald  =-0.4130621E+00 0.143E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: 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     6.203971    1.073416
  FORCE total and by dimension   18.592116    6.145723
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.949752  see above
  kinetic energy EKIN   =        12.751774
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.197978 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.963 BETA=-0.971
    WAVPRE:  cpu time      0.1844: real time      0.2172
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135936.87 KBytes
  max/ min on nodes  :       7029.73       4343.30

    ORTHCH:  cpu time      0.2710: real time      0.2724
     LOOP+:  cpu time      8.5957: real time      8.7159


--------------------------------------- Iteration    319(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.9200: real time      2.9411
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0451: real time      3.0669

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.7341322E-01  (-0.2786168E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1035916 magnetization 

  free energy =  -0.179902314607E+04  energy without entropy=  -0.179901329024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2307: real time      0.2321
  RMM-DIIS:  cpu time      1.0183: real time      1.0254
    ORTHCH:  cpu time      0.0553: real time      0.0557
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0491: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4282: real time      1.4393

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1999016E-02  (-0.2086220E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1097966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4971
  0.4971

  free energy =  -0.179902514509E+04  energy without entropy=  -0.179901450354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2284: real time      0.2297
  RMM-DIIS:  cpu time      1.2043: real time      1.2127
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6132: real time      1.6240

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4373410E-03  (-0.4458239E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1064799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3263
  0.3263  0.3263

  free energy =  -0.179902558243E+04  energy without entropy=  -0.179901617215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0617
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      0.8562: real time      0.8625
    ORTHCH:  cpu time      0.0545: real time      0.0547
       DOS:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.2136: real time      1.2232

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.2230266E-04  (-0.5758137E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1064799 magnetization 

  free energy =  -0.179902560473E+04  energy without entropy=  -0.179901544198E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0499
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.6342: real time      0.6392
    FORCOR:  cpu time      0.1009: real time      0.1012
    FORHAR:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.02560473 eV

  energy  without entropy=    -1799.01544198  energy(sigma->0) =    -1799.02052335
 
 d Force = 0.7561942E-01[ 0.906E-02, 0.142E+00]  d Energy = 0.7585245E-01-0.233E-03
 d Force =-0.5060975E+00[-0.870E+00,-0.142E+00]  d Ewald  =-0.5062676E+00 0.170E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.299005    1.050852
  FORCE total and by dimension   18.201283    5.242282
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.025605  see above
  kinetic energy EKIN   =        12.826753
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.198852 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.975
    WAVPRE:  cpu time      0.1890: real time      0.2008
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135934.80 KBytes
  max/ min on nodes  :       7031.05       4341.59

    ORTHCH:  cpu time      0.2234: real time      0.2248
     LOOP+:  cpu time      8.6904: real time      8.7679


--------------------------------------- Iteration    320(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0135: real time      0.0135
     EDDAV:  cpu time      2.7749: real time      2.7948
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0509: real time      0.0513
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9028: real time      2.9238

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.4745376E-01  (-0.3210444E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1086073 magnetization 

  free energy =  -0.179907303619E+04  energy without entropy=  -0.179906322356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.0193: real time      1.0262
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4298: real time      1.4393

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2071312E-02  (-0.2243550E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1059320 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5958
  0.5958

  free energy =  -0.179907510750E+04  energy without entropy=  -0.179906526057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2272: real time      0.2285
  RMM-DIIS:  cpu time      1.2043: real time      1.2128
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0500: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6117: real time      1.6237

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4455327E-03  (-0.4511502E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1034243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8461
  0.8461  0.8461

  free energy =  -0.179907555303E+04  energy without entropy=  -0.179906595367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0901
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2265: real time      0.2279
  RMM-DIIS:  cpu time      0.8825: real time      0.8889
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2386: real time      1.2759

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) :-0.3040534E-04  (-0.6364110E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1034243 magnetization 

  free energy =  -0.179907558344E+04  energy without entropy=  -0.179906538833E+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      0.5798: real time      0.5831
    FORCOR:  cpu time      0.1004: real time      0.1010
    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  =     -1799.07558344 eV

  energy  without entropy=    -1799.06538833  energy(sigma->0) =    -1799.07048589
 
 d Force = 0.4997044E-01[-0.173E-01, 0.117E+00]  d Energy = 0.4997871E-01-0.827E-05
 d Force =-0.6199189E+00[-0.989E+00,-0.251E+00]  d Ewald  =-0.6201147E+00 0.196E-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     4.406036    1.034204
  FORCE total and by dimension   17.912944    4.349610
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.075583  see above
  kinetic energy EKIN   =        12.876301
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.199282 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   324.965
 mean temperature <T/S>/<1/S>  :   324.965

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.980
    WAVPRE:  cpu time      0.1952: real time      0.2124
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135929.86 KBytes
  max/ min on nodes  :       7032.08       4341.37

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time      8.5230: real time      8.6325


--------------------------------------- Iteration    321(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0888: real time      0.0895
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8373: real time      2.8568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0496: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9892: real time      3.0101

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1762865E-01  (-0.2784942E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0967548 magnetization 

  free energy =  -0.179909318169E+04  energy without entropy=  -0.179908392629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      1.0188: real time      1.0259
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4293: real time      1.4389

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2296363E-02  (-0.2551959E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1028717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6746
  0.6746

  free energy =  -0.179909547805E+04  energy without entropy=  -0.179908576675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      1.2802: real time      1.2891
    ORTHCH:  cpu time      0.0561: real time      0.0563
       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      1.6871: real time      1.6990

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.5733932E-03  (-0.5873038E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1014855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4571
  0.4571  0.4571

  free energy =  -0.179909605144E+04  energy without entropy=  -0.179908716922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2273: real time      0.2286
  RMM-DIIS:  cpu time      0.8881: real time      0.8944
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2440: real time      1.2525

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) :-0.3088954E-04  (-0.6670892E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1014855 magnetization 

  free energy =  -0.179909608233E+04  energy without entropy=  -0.179908642044E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0501
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5913: real time      0.5981
    FORCOR:  cpu time      0.1131: real time      0.1135
    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  =     -1799.09608233 eV

  energy  without entropy=    -1799.08642044  energy(sigma->0) =    -1799.09125138
 
 d Force = 0.2051412E-01[-0.465E-01, 0.875E-01]  d Energy = 0.2049889E-01 0.152E-04
 d Force =-0.7385023E+00[-0.111E+01,-0.369E+00]  d Ewald  =-0.7387009E+00 0.199E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1010: real time      0.1018


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.566498    1.024865
  FORCE total and by dimension   17.751175    3.508128
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.096082  see above
  kinetic energy EKIN   =        12.896635
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.199447 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.987
    WAVPRE:  cpu time      0.2160: real time      0.2281
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135923.94 KBytes
  max/ min on nodes  :       7032.63       4340.88

    ORTHCH:  cpu time      0.2225: real time      0.2238
     LOOP+:  cpu time      8.7598: real time      8.8372


--------------------------------------- Iteration    322(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7112: real time      2.7302
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8377: real time      2.8577

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1167188E-01  (-0.3623109E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1058355 magnetization 

  free energy =  -0.179908437956E+04  energy without entropy=  -0.179907479815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0958: real time      0.0964
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2261: real time      0.2275
  RMM-DIIS:  cpu time      1.0464: real time      1.0542
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4888: real time      1.4991

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2216407E-02  (-0.2337986E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1004163 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6920
  0.6920

  free energy =  -0.179908659596E+04  energy without entropy=  -0.179907748385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2298: real time      0.2311
  RMM-DIIS:  cpu time      1.2107: real time      1.2192
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6213: real time      1.6325

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4969530E-03  (-0.4916793E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1016597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4340
  0.5333  0.3347

  free energy =  -0.179908709292E+04  energy without entropy=  -0.179907716472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0611
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      0.8748: real time      0.8810
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2329: real time      1.2414

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.4115323E-04  (-0.6361630E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1016597 magnetization 

  free energy =  -0.179908713407E+04  energy without entropy=  -0.179907788238E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0489: real time      0.0492
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5803: real time      0.5836
    FORCOR:  cpu time      0.1022: real time      0.1028
    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  =     -1799.08713407 eV

  energy  without entropy=    -1799.07788238  energy(sigma->0) =    -1799.08250822
 
 d Force =-0.8918285E-02[-0.747E-01, 0.569E-01]  d Energy =-0.8948261E-02 0.300E-04
 d Force =-0.8449355E+00[-0.121E+01,-0.479E+00]  d Ewald  =-0.8451294E+00 0.194E-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     2.990164    1.021893
  FORCE total and by dimension   17.699698    2.748247
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.087134  see above
  kinetic energy EKIN   =        12.887740
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.199394 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1904: real time      0.2004
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135935.98 KBytes
  max/ min on nodes  :       7032.20       4341.66

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.5199: real time      8.6112


--------------------------------------- Iteration    323(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.6826: real time      2.7038
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0596: real time      0.0602
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.8173: real time      2.8396

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.3760391E-01  (-0.2853117E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0939180 magnetization 

  free energy =  -0.179904948901E+04  energy without entropy=  -0.179904021227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1086: real time      0.1092
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2262: real time      0.2298
  RMM-DIIS:  cpu time      1.0582: real time      1.0688
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5126: real time      1.5281

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2191239E-02  (-0.2583662E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0993993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6839
  0.6839

  free energy =  -0.179905168025E+04  energy without entropy=  -0.179904218167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0789
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2279: real time      0.2298
  RMM-DIIS:  cpu time      1.1950: real time      1.2048
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6246: real time      1.6374

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.4875513E-03  (-0.5099337E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0998513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5763
  0.5763  0.5763

  free energy =  -0.179905216780E+04  energy without entropy=  -0.179904306226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      0.9135: real time      0.9203
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2693: real time      1.2784

 eigenvalue-minimisations  :  1283
 total energy-change (2. order) :-0.3378352E-04  (-0.7146939E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0998513 magnetization 

  free energy =  -0.179905220158E+04  energy without entropy=  -0.179904247450E+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      0.5816: real time      0.5853
    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  =     -1799.05220158 eV

  energy  without entropy=    -1799.04247450  energy(sigma->0) =    -1799.04733804
 
 d Force =-0.3492175E-01[-0.987E-01, 0.288E-01]  d Energy =-0.3493249E-01 0.107E-04
 d Force =-0.9238597E+00[-0.128E+01,-0.567E+00]  d Ewald  =-0.9240464E+00 0.187E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.977310    1.024103
  FORCE total and by dimension   17.737982    2.773291
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.052202  see above
  kinetic energy EKIN   =        12.853006
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.199196 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1895: real time      0.2000
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135941.88 KBytes
  max/ min on nodes  :       7033.47       4339.96

    ORTHCH:  cpu time      0.2230: real time      0.2244
     LOOP+:  cpu time      8.5680: real time      8.6499


--------------------------------------- Iteration    324(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.6628: real time      2.6827
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.7873: real time      2.8081

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.5762014E-01  (-0.2922701E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1058418 magnetization 

  free energy =  -0.179899454766E+04  energy without entropy=  -0.179898492850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2327: real time      0.2343
  RMM-DIIS:  cpu time      1.0458: real time      1.0530
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4572: real time      1.4671

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1951445E-02  (-0.2374836E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1016234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7451
  0.7451

  free energy =  -0.179899649910E+04  energy without entropy=  -0.179898658173E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      1.2029: real time      1.2116
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6173: real time      1.6284

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.5018567E-03  (-0.5035767E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0962602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5895
  0.5895  0.5895

  free energy =  -0.179899700096E+04  energy without entropy=  -0.179898777546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2334: real time      0.2351
  RMM-DIIS:  cpu time      0.8960: real time      0.9027
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2583: real time      1.2675

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.3732348E-04  (-0.6720371E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0962602 magnetization 

  free energy =  -0.179899703828E+04  energy without entropy=  -0.179898697189E+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      0.5802: real time      0.5836
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.99703828 eV

  energy  without entropy=    -1798.98697189  energy(sigma->0) =    -1798.99200509
 
 d Force =-0.5516311E-01[-0.117E+00, 0.638E-02]  d Energy =-0.5516330E-01 0.184E-06
 d Force =-0.9611017E+00[-0.131E+01,-0.616E+00]  d Ewald  =-0.9612748E+00 0.173E-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     2.959693    1.030222
  FORCE total and by dimension   17.843976    2.790522
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.997038  see above
  kinetic energy EKIN   =        12.798147
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.198891 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.1850: real time      0.2361
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135940.15 KBytes
  max/ min on nodes  :       7031.69       4340.12

    ORTHCH:  cpu time      0.2257: real time      0.2271
     LOOP+:  cpu time      8.4567: real time      8.5689


--------------------------------------- Iteration    325(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8473: real time      2.8667
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9730: real time      2.9933

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.7078341E-01  (-0.3008389E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0933567 magnetization 

  free energy =  -0.179892621755E+04  energy without entropy=  -0.179891616861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2360: real time      0.2375
  RMM-DIIS:  cpu time      1.0550: real time      1.0628
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4704: real time      1.4807

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2238591E-02  (-0.2705399E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0979302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7089
  0.7089

  free energy =  -0.179892845614E+04  energy without entropy=  -0.179891862406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2327: real time      0.2384
  RMM-DIIS:  cpu time      1.2074: real time      1.2164
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6197: real time      1.6355

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.5667167E-03  (-0.6011579E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1021868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5580
  0.5580  0.5580

  free energy =  -0.179892902286E+04  energy without entropy=  -0.179891867085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2311: real time      0.2324
  RMM-DIIS:  cpu time      0.9207: real time      0.9279
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.2798: real time      1.2891

 eigenvalue-minimisations  :  1307
 total energy-change (2. order) :-0.2971703E-04  (-0.7265991E-04)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1021868 magnetization 

  free energy =  -0.179892905257E+04  energy without entropy=  -0.179891933645E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0496
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6195: real time      0.6230
    FORCOR:  cpu time      0.1024: real time      0.1029
    FORHAR:  cpu time      0.0734: real time      0.0737
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.92905257 eV

  energy  without entropy=    -1798.91933645  energy(sigma->0) =    -1798.92419451
 
 d Force =-0.6804702E-01[-0.127E+00,-0.923E-02]  d Energy =-0.6798571E-01-0.613E-04
 d Force =-0.9476903E+00[-0.128E+01,-0.617E+00]  d Ewald  =-0.9478537E+00 0.163E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: 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     3.003362    1.039049
  FORCE total and by dimension   17.996861    2.772709
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.929053  see above
  kinetic energy EKIN   =        12.730480
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.198573 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.1895: real time      0.2008
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135944.02 KBytes
  max/ min on nodes  :       7030.98       4340.03

    ORTHCH:  cpu time      0.2227: real time      0.2241
     LOOP+:  cpu time      8.7415: real time      8.8277


--------------------------------------- Iteration    326(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8701: real time      2.8898
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0506: real time      0.0510
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9950: real time      3.0158

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.7531575E-01  (-0.3679349E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1068792 magnetization 

  free energy =  -0.179885370710E+04  energy without entropy=  -0.179884323456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      1.0215: real time      1.0285
    ORTHCH:  cpu time      0.0564: real time      0.0566
       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      1.4329: real time      1.4424

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2122930E-02  (-0.2551126E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1036813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7170
  0.7170

  free energy =  -0.179885583003E+04  energy without entropy=  -0.179884457959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      1.2048: real time      1.2133
    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      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6145: real time      1.6255

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.5610462E-03  (-0.5410194E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0938272 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4570
  0.6282  0.2858

  free energy =  -0.179885639108E+04  energy without entropy=  -0.179884706373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      0.9573: real time      0.9640
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3132: real time      1.3229

 eigenvalue-minimisations  :  1284
 total energy-change (2. order) : 0.1051022E-04  (-0.7035747E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0938272 magnetization 

  free energy =  -0.179885638057E+04  energy without entropy=  -0.179884563400E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0487: real time      0.0490
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6200: real time      0.6235
    FORCOR:  cpu time      0.1205: real time      0.1210
    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  =     -1798.85638057 eV

  energy  without entropy=    -1798.84563400  energy(sigma->0) =    -1798.85100729
 
 d Force =-0.7265231E-01[-0.129E+00,-0.164E-01]  d Energy =-0.7267201E-01 0.197E-04
 d Force =-0.8787277E+00[-0.119E+01,-0.564E+00]  d Ewald  =-0.8788837E+00 0.156E-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     3.183468    1.048710
  FORCE total and by dimension   18.164190    2.715102
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.856381  see above
  kinetic energy EKIN   =        12.658230
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.198151 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.009
    WAVPRE:  cpu time      0.1894: real time      0.1991
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135942.39 KBytes
  max/ min on nodes  :       7031.57       4338.14

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.7507: real time      8.8219


--------------------------------------- Iteration    327(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7161: real time      2.7357
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8400: real time      2.8605

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.7141192E-01  (-0.3233071E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0953553 magnetization 

  free energy =  -0.179878497916E+04  energy without entropy=  -0.179877354045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.0194: real time      1.0265
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4319: real time      1.4416

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2136719E-02  (-0.2781397E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0962975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6813
  0.6813

  free energy =  -0.179878711587E+04  energy without entropy=  -0.179877696583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2288: real time      0.2308
  RMM-DIIS:  cpu time      1.1608: real time      1.1692
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5701: real time      1.5815

 eigenvalue-minimisations  :  1721
 total energy-change (2. order) :-0.5667330E-03  (-0.5429705E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1089093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4348
  0.6395  0.2301

  free energy =  -0.179878768261E+04  energy without entropy=  -0.179877456704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2260: real time      0.2275
  RMM-DIIS:  cpu time      0.9383: real time      0.9451
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2918: real time      1.3019

 eigenvalue-minimisations  :  1350
 total energy-change (2. order) : 0.6304531E-04  (-0.8705425E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1089093 magnetization 

  free energy =  -0.179878761956E+04  energy without entropy=  -0.179877660212E+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      0.5969: real time      0.6004
    FORCOR:  cpu time      0.1018: real time      0.1022
    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  =     -1798.78761956 eV

  energy  without entropy=    -1798.77660212  energy(sigma->0) =    -1798.78211084
 
 d Force =-0.6888083E-01[-0.123E+00,-0.152E-01]  d Energy =-0.6876101E-01-0.120E-03
 d Force =-0.7516252E+00[-0.105E+01,-0.454E+00]  d Ewald  =-0.7517680E+00 0.143E-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     3.348568    1.058320
  FORCE total and by dimension   18.330644    2.683735
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.787620  see above
  kinetic energy EKIN   =        12.589733
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.197887 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.010
    WAVPRE:  cpu time      0.1876: real time      0.2023
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135942.57 KBytes
  max/ min on nodes  :       7031.90       4338.68

    ORTHCH:  cpu time      0.2249: real time      0.2261
     LOOP+:  cpu time      8.4871: real time      8.5640


--------------------------------------- Iteration    328(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0591
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      2.7522: real time      2.7727
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8766: real time      2.8980

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.5991175E-01  (-0.2976486E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1073812 magnetization 

  free energy =  -0.179872777086E+04  energy without entropy=  -0.179871634342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2288: real time      0.2304
  RMM-DIIS:  cpu time      1.0260: real time      1.0330
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4348: real time      1.4444

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2051029E-02  (-0.2621340E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1089000 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6054
  0.6054

  free energy =  -0.179872982189E+04  energy without entropy=  -0.179871604634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.9218: real time      0.9276
  RMM-DIIS:  cpu time      1.2003: real time      1.2106
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.3028: real time      2.3200

 eigenvalue-minimisations  :  1759
 total energy-change (2. order) :-0.6484777E-03  (-0.5971463E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0911061 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4332
  0.6351  0.2313

  free energy =  -0.179873047037E+04  energy without entropy=  -0.179872102809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      0.9506: real time      0.9575
    ORTHCH:  cpu time      0.0561: real time      0.0564
       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      1.3589: real time      1.3682

 eigenvalue-minimisations  :  1349
 total energy-change (2. order) : 0.1857940E-03  (-0.8181779E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0990649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6270
  0.8207  0.8207  0.2395

  free energy =  -0.179873028457E+04  energy without entropy=  -0.179871831865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2273: real time      0.2322
  RMM-DIIS:  cpu time      0.7617: real time      0.7669
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1170: real time      1.1280

 eigenvalue-minimisations  :  1068
 total energy-change (2. order) : 0.3583462E-04  (-0.3938739E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0990649 magnetization 

  free energy =  -0.179873024874E+04  energy without entropy=  -0.179871808650E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0507
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5828: real time      0.5860
    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  =     -1798.73024874 eV

  energy  without entropy=    -1798.71808650  energy(sigma->0) =    -1798.72416762
 
 d Force =-0.5733901E-01[-0.109E+00,-0.574E-02]  d Energy =-0.5737082E-01 0.318E-04
 d Force =-0.5707706E+00[-0.852E+00,-0.290E+00]  d Ewald  =-0.5709014E+00 0.131E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.494070    1.066437
  FORCE total and by dimension   18.471235    2.675066
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.730249  see above
  kinetic energy EKIN   =        12.532715
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.197534 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.009
    WAVPRE:  cpu time      0.1838: real time      0.2249
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135949.98 KBytes
  max/ min on nodes  :       7031.52       4338.16

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time     10.4234: real time     10.5435


--------------------------------------- Iteration    329(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8593: real time      2.8806
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9813: real time      3.0036

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.4205051E-01  (-0.3323053E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0993221 magnetization 

  free energy =  -0.179868823406E+04  energy without entropy=  -0.179867473918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0857: real time      0.0863
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2256: real time      0.2272
  RMM-DIIS:  cpu time      1.0241: real time      1.0310
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4565: real time      1.4663

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2284017E-02  (-0.2596080E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0936692 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5231
  0.5231

  free energy =  -0.179869051808E+04  energy without entropy=  -0.179868024097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2265: real time      0.2280
  RMM-DIIS:  cpu time      1.2083: real time      1.2170
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6135: real time      1.6247

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.5636195E-03  (-0.6394578E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1124291 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4199
  0.6148  0.2250

  free energy =  -0.179869108170E+04  energy without entropy=  -0.179867587216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0645
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      0.9637: real time      0.9712
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3713: real time      1.3858

 eigenvalue-minimisations  :  1333
 total energy-change (2. order) : 0.1598725E-03  (-0.7593356E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1032224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5464
  0.7107  0.7107  0.2179

  free energy =  -0.179869092183E+04  energy without entropy=  -0.179867846293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2237: real time      0.2253
  RMM-DIIS:  cpu time      0.7195: real time      0.7252
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.0705: real time      1.0786

 eigenvalue-minimisations  :   990
 total energy-change (2. order) : 0.3334424E-04  (-0.3022650E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1032224 magnetization 

  free energy =  -0.179869088848E+04  energy without entropy=  -0.179867828309E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0497
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6226: real time      0.6357
    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  =     -1798.69088848 eV

  energy  without entropy=    -1798.67828309  energy(sigma->0) =    -1798.68458579
 
 d Force =-0.3939649E-01[-0.892E-01, 0.104E-01]  d Energy =-0.3936026E-01-0.362E-04
 d Force =-0.3415978E+00[-0.608E+00,-0.756E-01]  d Ewald  =-0.3417106E+00 0.113E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0755


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.621088    1.072373
  FORCE total and by dimension   18.574052    2.652598
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.690888  see above
  kinetic energy EKIN   =        12.493549
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.197339 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.008
    WAVPRE:  cpu time      0.1898: real time      0.2008
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135945.58 KBytes
  max/ min on nodes  :       7032.52       4337.95

    ORTHCH:  cpu time      0.2243: real time      0.2257
     LOOP+:  cpu time      9.8714: real time      9.9686


--------------------------------------- Iteration    330(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0678
    SETDIJ:  cpu time      0.0141: real time      0.0141
     EDDAV:  cpu time      2.8192: real time      2.8390
       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      2.9555: real time      2.9763

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1936858E-01  (-0.3674955E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1045507 magnetization 

  free energy =  -0.179867155324E+04  energy without entropy=  -0.179865872308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0801: real time      0.0808
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2259: real time      0.2272
  RMM-DIIS:  cpu time      1.0185: real time      1.0257
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4478: real time      1.4577

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2041741E-02  (-0.2056102E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1112961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4304
  0.4304

  free energy =  -0.179867359498E+04  energy without entropy=  -0.179865756088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0668
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2250: real time      0.2264
  RMM-DIIS:  cpu time      1.2146: real time      1.2238
    ORTHCH:  cpu time      0.0595: real time      0.0598
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6310: real time      1.6427

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4174128E-03  (-0.5012707E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0959098 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4052
  0.5954  0.2150

  free energy =  -0.179867401239E+04  energy without entropy=  -0.179866206050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      0.8436: real time      0.8494
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.1995: real time      1.2075

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) : 0.4879004E-04  (-0.5718113E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0959098 magnetization 

  free energy =  -0.179867396360E+04  energy without entropy=  -0.179866044100E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0496
    FORLOC:  cpu time      0.0392: real time      0.0394
    FORNL :  cpu time      0.5795: real time      0.5829
    FORCOR:  cpu time      0.0999: real time      0.1004
    FORHAR:  cpu time      0.0512: 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  =     -1798.67396360 eV

  energy  without entropy=    -1798.66044100  energy(sigma->0) =    -1798.66720230
 
 d Force =-0.1702982E-01[-0.661E-01, 0.320E-01]  d Energy =-0.1692488E-01-0.105E-03
 d Force =-0.7554500E-01[-0.329E+00, 0.178E+00]  d Ewald  =-0.7562157E-01 0.766E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.723623    1.075516
  FORCE total and by dimension   18.628487    2.649250
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.673964  see above
  kinetic energy EKIN   =        12.476637
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.197326 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   328.384
 mean temperature <T/S>/<1/S>  :   328.384

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.005
    WAVPRE:  cpu time      0.1953: real time      0.2115
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135937.09 KBytes
  max/ min on nodes  :       7031.98       4336.46

    ORTHCH:  cpu time      0.2234: real time      0.2246
     LOOP+:  cpu time      8.5755: real time      8.6520


--------------------------------------- Iteration    331(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8017: real time      2.8214
       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      2.9273: real time      2.9479

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.5524856E-02  (-0.3349625E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1004549 magnetization 

  free energy =  -0.179867953725E+04  energy without entropy=  -0.179866443418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.0210: real time      1.0287
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4307: real time      1.4417

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2113644E-02  (-0.2197959E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0949391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4232
  0.4232

  free energy =  -0.179868165089E+04  energy without entropy=  -0.179866969210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2301: real time      0.2318
  RMM-DIIS:  cpu time      1.2717: real time      1.2807
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6843: real time      1.6960

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.3917080E-03  (-0.4939984E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1092688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3487
  0.4756  0.2219

  free energy =  -0.179868204260E+04  energy without entropy=  -0.179866621147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2286: real time      0.2299
  RMM-DIIS:  cpu time      0.8875: real time      0.8939
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2448: real time      1.2533

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) : 0.3457966E-04  (-0.6239640E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1092688 magnetization 

  free energy =  -0.179868200802E+04  energy without entropy=  -0.179866780687E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0488: real time      0.0490
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5835: real time      0.5868
    FORCOR:  cpu time      0.1144: real time      0.1148
    FORHAR:  cpu time      0.0636: real time      0.0673
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.68200802 eV

  energy  without entropy=    -1798.66780687  energy(sigma->0) =    -1798.67490745
 
 d Force = 0.7845824E-02[-0.404E-01, 0.561E-01]  d Energy = 0.8044419E-02-0.199E-03
 d Force = 0.2153445E+00[-0.278E-01, 0.458E+00]  d Ewald  = 0.2153131E+00 0.315E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: 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     3.796675    1.075424
  FORCE total and by dimension   18.626889    2.708632
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.682008  see above
  kinetic energy EKIN   =        12.484469
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.197539 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.002
    WAVPRE:  cpu time      0.2104: real time      0.2460
    FEWALD:  cpu time      0.0224: real time      0.0225

 real space projection operators:
  total allocation   :     135935.11 KBytes
  max/ min on nodes  :       7031.76       4338.11

    ORTHCH:  cpu time      0.2299: real time      0.2313
     LOOP+:  cpu time      8.6976: real time      8.8059


--------------------------------------- Iteration    332(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.6692: real time      2.6877
       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      2.7948: real time      2.8141

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.3039066E-01  (-0.3147273E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1060356 magnetization 

  free energy =  -0.179871243327E+04  energy without entropy=  -0.179869794455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      1.0666: real time      1.0742
    ORTHCH:  cpu time      0.0644: real time      0.0647
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4860: real time      1.4962

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2085725E-02  (-0.2364488E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1071612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5731
  0.5731

  free energy =  -0.179871451899E+04  energy without entropy=  -0.179869827217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      1.2474: real time      1.2567
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0973: real time      0.0979
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7025: real time      1.7147

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.5761168E-03  (-0.5604694E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0951253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3795
  0.5258  0.2331

  free energy =  -0.179871509511E+04  energy without entropy=  -0.179870195447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      0.8954: real time      0.9023
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2538: real time      1.2630

 eigenvalue-minimisations  :  1263
 total energy-change (2. order) : 0.5194895E-04  (-0.6614703E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0951253 magnetization 

  free energy =  -0.179871504316E+04  energy without entropy=  -0.179869997198E+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      0.5802: real time      0.5836
    FORCOR:  cpu time      0.1006: 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  =     -1798.71504316 eV

  energy  without entropy=    -1798.69997198  energy(sigma->0) =    -1798.70750757
 
 d Force = 0.3282201E-01[-0.160E-01, 0.816E-01]  d Energy = 0.3303514E-01-0.213E-03
 d Force = 0.5157528E+00[ 0.279E+00, 0.752E+00]  d Ewald  = 0.5157842E+00-0.313E-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     3.832949    1.072584
  FORCE total and by dimension   18.577701    2.852033
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.715043  see above
  kinetic energy EKIN   =        12.517158
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.197885 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.1905: real time      0.2017
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135946.48 KBytes
  max/ min on nodes  :       7033.15       4337.57

    ORTHCH:  cpu time      0.2270: real time      0.2284
     LOOP+:  cpu time      8.5769: real time      8.6498


--------------------------------------- Iteration    333(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8486: real time      2.8698
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9719: real time      2.9940

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.5283498E-01  (-0.3617446E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0965759 magnetization 

  free energy =  -0.179876793009E+04  energy without entropy=  -0.179875175240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0785
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      1.0753: real time      1.0826
    ORTHCH:  cpu time      0.0555: real time      0.0557
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5012: real time      1.5121

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2256366E-02  (-0.2752903E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0970612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6340
  0.6340

  free energy =  -0.179877018646E+04  energy without entropy=  -0.179875590860E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0584
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      1.1721: real time      1.1807
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5787: real time      1.5900

 eigenvalue-minimisations  :  1738
 total energy-change (2. order) :-0.6394151E-03  (-0.6265091E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1117360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4132
  0.5973  0.2291

  free energy =  -0.179877082587E+04  energy without entropy=  -0.179875275236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      0.9938: real time      1.0010
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3532: real time      1.3627

 eigenvalue-minimisations  :  1350
 total energy-change (2. order) : 0.8371050E-04  (-0.8527126E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1117360 magnetization 

  free energy =  -0.179877074216E+04  energy without entropy=  -0.179875534422E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0672: real time      0.0676
    FORLOC:  cpu time      0.0431: real time      0.0432
    FORNL :  cpu time      0.6453: real time      0.6547
    FORCOR:  cpu time      0.1238: real time      0.1242
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.77074216 eV

  energy  without entropy=    -1798.75534422  energy(sigma->0) =    -1798.76304319
 
 d Force = 0.5540923E-01[ 0.582E-02, 0.105E+00]  d Energy = 0.5569900E-01-0.290E-03
 d Force = 0.8116510E+00[ 0.578E+00, 0.104E+01]  d Ewald  = 0.8117502E+00-0.992E-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     3.826897    1.066895
  FORCE total and by dimension   18.479166    2.948552
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.770742  see above
  kinetic energy EKIN   =        12.572318
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.198424 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.996
    WAVPRE:  cpu time      0.1857: real time      0.2437
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135942.52 KBytes
  max/ min on nodes  :       7032.51       4336.60

    ORTHCH:  cpu time      0.2222: real time      0.2235
     LOOP+:  cpu time      8.8475: real time      8.9758


--------------------------------------- Iteration    334(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7648: real time      2.7844
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8895: real time      2.9100

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.7101834E-01  (-0.3764181E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1060319 magnetization 

  free energy =  -0.179884184421E+04  energy without entropy=  -0.179882657828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0617
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      1.0580: real time      1.0664
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4699: real time      1.4820

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2038746E-02  (-0.2738110E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1067389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7068
  0.7068

  free energy =  -0.179884388296E+04  energy without entropy=  -0.179882649881E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2272: real time      0.2285
  RMM-DIIS:  cpu time      1.1719: real time      1.1803
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5794: real time      1.5903

 eigenvalue-minimisations  :  1733
 total energy-change (2. order) :-0.6613685E-03  (-0.5865760E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0907067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4620
  0.6901  0.2339

  free energy =  -0.179884454433E+04  energy without entropy=  -0.179883158690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      0.9251: real time      0.9328
    ORTHCH:  cpu time      0.0555: real time      0.0558
       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      1.3322: real time      1.3423

 eigenvalue-minimisations  :  1340
 total energy-change (2. order) : 0.1613584E-03  (-0.8223718E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0987669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6183
  0.8059  0.8059  0.2431

  free energy =  -0.179884438297E+04  energy without entropy=  -0.179882845267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      0.7411: real time      0.7464
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.0974: real time      1.1049

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) : 0.4144594E-04  (-0.3543785E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0987669 magnetization 

  free energy =  -0.179884434152E+04  energy without entropy=  -0.179882823463E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5823: real time      0.5857
    FORCOR:  cpu time      0.1305: real time      0.1309
    FORHAR:  cpu time      0.0540: real time      0.0541
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.84434152 eV

  energy  without entropy=    -1798.82823463  energy(sigma->0) =    -1798.83628808
 
 d Force = 0.7348762E-01[ 0.222E-01, 0.125E+00]  d Energy = 0.7359936E-01-0.112E-03
 d Force = 0.1088054E+01[ 0.855E+00, 0.132E+01]  d Ewald  = 0.1088235E+01-0.181E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.772898    1.059485
  FORCE total and by dimension   18.350810    2.992343
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.844342  see above
  kinetic energy EKIN   =        12.645480
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.198861 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.1945: real time      0.2113
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135945.36 KBytes
  max/ min on nodes  :       7032.23       4335.05

    ORTHCH:  cpu time      0.2267: real time      0.2280
     LOOP+:  cpu time      9.7492: real time      9.8396


--------------------------------------- Iteration    335(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0593
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.8002: real time      2.8203
       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      2.9243: real time      2.9453

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.8282770E-01  (-0.3300935E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0936788 magnetization 

  free energy =  -0.179892721067E+04  energy without entropy=  -0.179891036611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2280: real time      0.2296
  RMM-DIIS:  cpu time      1.0164: real time      1.0236
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4247: real time      1.4347

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2087840E-02  (-0.2630083E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0929932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6695
  0.6695

  free energy =  -0.179892929852E+04  energy without entropy=  -0.179891493500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2242: real time      0.2286
  RMM-DIIS:  cpu time      1.1909: real time      1.1998
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5958: real time      1.6103

 eigenvalue-minimisations  :  1759
 total energy-change (2. order) :-0.6130407E-03  (-0.5643598E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1113580 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4529
  0.6825  0.2233

  free energy =  -0.179892991156E+04  energy without entropy=  -0.179891051459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2268: real time      0.2285
  RMM-DIIS:  cpu time      0.9153: real time      0.9226
    ORTHCH:  cpu time      0.0559: real time      0.0564
       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      1.3232: real time      1.3334

 eigenvalue-minimisations  :  1273
 total energy-change (2. order) : 0.1737642E-03  (-0.7304719E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1013084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5103
  0.6571  0.6571  0.2166

  free energy =  -0.179892973779E+04  energy without entropy=  -0.179891381828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2259: real time      0.2276
  RMM-DIIS:  cpu time      0.6891: real time      0.6944
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.0427: real time      1.0506

 eigenvalue-minimisations  :   956
 total energy-change (2. order) : 0.3301488E-04  (-0.2286132E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1013084 magnetization 

  free energy =  -0.179892970478E+04  energy without entropy=  -0.179891369002E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0480: real time      0.0483
    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      0.1015
    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  =     -1798.92970478 eV

  energy  without entropy=    -1798.91369002  energy(sigma->0) =    -1798.92169740
 
 d Force = 0.8516370E-01[ 0.318E-01, 0.139E+00]  d Energy = 0.8536325E-01-0.200E-03
 d Force = 0.1333465E+01[ 0.110E+01, 0.157E+01]  d Ewald  = 0.1333729E+01-0.264E-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     3.666139    1.051037
  FORCE total and by dimension   18.204503    2.978879
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.929705  see above
  kinetic energy EKIN   =        12.730273
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.199432 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.992
    WAVPRE:  cpu time      0.1855: real time      0.2102
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135955.32 KBytes
  max/ min on nodes  :       7029.67       4334.64

    ORTHCH:  cpu time      0.2261: real time      0.2274
     LOOP+:  cpu time      9.6767: real time      9.7741


--------------------------------------- Iteration    336(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7568: real time      2.7757
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8833: real time      2.9031

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.8692434E-01  (-0.3015371E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1001782 magnetization 

  free energy =  -0.179901666213E+04  energy without entropy=  -0.179900107547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0639
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.0344: real time      1.0421
    ORTHCH:  cpu time      0.0734: real time      0.0737
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4611: real time      1.4758

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2158796E-02  (-0.2365272E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1011437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6475
  0.6475

  free energy =  -0.179901882092E+04  energy without entropy=  -0.179900183130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0256: real time      0.0258
    EDDIAG:  cpu time      0.2268: real time      0.2284
  RMM-DIIS:  cpu time      1.2474: real time      1.2563
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6682: real time      1.6798

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5655195E-03  (-0.5622912E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0916939 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4112
  0.5648  0.2575

  free energy =  -0.179901938644E+04  energy without entropy=  -0.179900497169E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2278: real time      0.2291
  RMM-DIIS:  cpu time      0.8536: real time      0.8602
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2103: real time      1.2191

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) : 0.2440767E-04  (-0.5916762E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0916939 magnetization 

  free energy =  -0.179901936204E+04  energy without entropy=  -0.179900322113E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5811: real time      0.5843
    FORCOR:  cpu time      0.1013: 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  =     -1799.01936204 eV

  energy  without entropy=    -1799.00322113  energy(sigma->0) =    -1799.01129159
 
 d Force = 0.8928891E-01[ 0.334E-01, 0.145E+00]  d Energy = 0.8965726E-01-0.368E-03
 d Force = 0.1537607E+01[ 0.130E+01, 0.178E+01]  d Ewald  = 0.1537948E+01-0.341E-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     3.501028    1.042846
  FORCE total and by dimension   18.062623    2.903259
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.019362  see above
  kinetic energy EKIN   =        12.819192
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.200170 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1906: real time      0.2003
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135960.02 KBytes
  max/ min on nodes  :       7029.39       4333.41

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time      8.5629: real time      8.6378


--------------------------------------- Iteration    337(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      2.7856: real time      2.8050
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9111: real time      2.9314

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.8325134E-01  (-0.3044310E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0891062 magnetization 

  free energy =  -0.179910263779E+04  energy without entropy=  -0.179908654601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0860: real time      0.0865
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2305: real time      0.2321
  RMM-DIIS:  cpu time      1.0168: real time      1.0235
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4536: real time      1.4631

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2049988E-02  (-0.2572843E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0926012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6659
  0.6659

  free energy =  -0.179910468777E+04  energy without entropy=  -0.179908954051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.2199: real time      1.2283
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6284: real time      1.6392

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.5425047E-03  (-0.5651237E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1010480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4637
  0.4637  0.4637

  free energy =  -0.179910523028E+04  energy without entropy=  -0.179908828416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2271: real time      0.2286
  RMM-DIIS:  cpu time      0.9029: real time      0.9091
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2572: real time      1.2659

 eigenvalue-minimisations  :  1254
 total energy-change (2. order) : 0.2008914E-05  (-0.6395041E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1010480 magnetization 

  free energy =  -0.179910522827E+04  energy without entropy=  -0.179908998791E+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      0.5825: real time      0.5857
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1799.10522827 eV

  energy  without entropy=    -1799.08998791  energy(sigma->0) =    -1799.09760809
 
 d Force = 0.8542275E-01[ 0.270E-01, 0.144E+00]  d Energy = 0.8586623E-01-0.443E-03
 d Force = 0.1695032E+01[ 0.145E+01, 0.194E+01]  d Ewald  = 0.1695440E+01-0.407E-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     3.276801    1.036047
  FORCE total and by dimension   17.944868    2.766502
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.105228  see above
  kinetic energy EKIN   =        12.904293
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.200936 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1857: real time      0.2369
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135955.22 KBytes
  max/ min on nodes  :       7031.51       4331.23

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.5847: real time      8.6953


--------------------------------------- Iteration    338(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0609
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8180: real time      2.8367
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9427: real time      2.9624

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.7179503E-01  (-0.3378323E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0985066 magnetization 

  free energy =  -0.179917702531E+04  energy without entropy=  -0.179916187100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2327: real time      0.2341
  RMM-DIIS:  cpu time      1.0189: real time      1.0256
    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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4328: real time      1.4420

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2184655E-02  (-0.2778918E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0922507 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6749
  0.6749

  free energy =  -0.179917920996E+04  energy without entropy=  -0.179916490278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      1.2003: real time      1.2154
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6098: real time      1.6274

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.4722629E-03  (-0.5228928E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0949016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4995
  0.4995  0.4995

  free energy =  -0.179917968223E+04  energy without entropy=  -0.179916370856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      0.9174: real time      0.9239
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2709: real time      1.2799

 eigenvalue-minimisations  :  1309
 total energy-change (2. order) :-0.1677026E-04  (-0.7271956E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0949016 magnetization 

  free energy =  -0.179917969900E+04  energy without entropy=  -0.179916511800E+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      0.5796: real time      0.5831
    FORCOR:  cpu time      0.1006: real time      0.1010
    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  =     -1799.17969900 eV

  energy  without entropy=    -1799.16511800  energy(sigma->0) =    -1799.17240850
 
 d Force = 0.7403914E-01[ 0.132E-01, 0.135E+00]  d Energy = 0.7447073E-01-0.432E-03
 d Force = 0.1803227E+01[ 0.155E+01, 0.206E+01]  d Ewald  = 0.1803678E+01-0.450E-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     3.012311    1.031939
  FORCE total and by dimension   17.873713    2.568791
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.179699  see above
  kinetic energy EKIN   =        12.978109
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.201590 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1853: real time      0.2303
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135954.73 KBytes
  max/ min on nodes  :       7031.38       4328.43

    ORTHCH:  cpu time      0.2240: real time      0.2255
     LOOP+:  cpu time      8.5882: real time      8.6988


--------------------------------------- Iteration    339(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.0568: real time      3.0773
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0510: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.1804: real time      3.2020

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.5428765E-01  (-0.3053407E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0823570 magnetization 

  free energy =  -0.179923396987E+04  energy without entropy=  -0.179921981695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      1.0192: real time      1.0261
    ORTHCH:  cpu time      0.0565: real time      0.0568
       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      1.4292: real time      1.4386

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2051157E-02  (-0.3216260E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0923015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6945
  0.6945

  free energy =  -0.179923602103E+04  energy without entropy=  -0.179922089216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      1.1647: real time      1.1729
    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      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5745: real time      1.5851

 eigenvalue-minimisations  :  1717
 total energy-change (2. order) :-0.5142848E-03  (-0.6072843E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0893452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4983
  0.4983  0.4983

  free energy =  -0.179923653532E+04  energy without entropy=  -0.179922357548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2267: real time      0.2281
  RMM-DIIS:  cpu time      0.9530: real time      0.9595
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3081: real time      1.3169

 eigenvalue-minimisations  :  1353
 total energy-change (2. order) : 0.2722695E-04  (-0.8493452E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0893452 magnetization 

  free energy =  -0.179923650809E+04  energy without entropy=  -0.179922179601E+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      0.6227: real time      0.6266
    FORCOR:  cpu time      0.0995: real time      0.1044
    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  =     -1799.23650809 eV

  energy  without entropy=    -1799.22179601  energy(sigma->0) =    -1799.22915205
 
 d Force = 0.5634015E-01[-0.661E-02, 0.119E+00]  d Energy = 0.5680909E-01-0.469E-03
 d Force = 0.1864643E+01[ 0.160E+01, 0.213E+01]  d Ewald  = 0.1865118E+01-0.475E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0865: 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     2.947842    1.031411
  FORCE total and by dimension   17.864567    2.314756
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.236508  see above
  kinetic energy EKIN   =        13.034364
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.202144 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1833: real time      0.2169
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135951.58 KBytes
  max/ min on nodes  :       7030.98       4327.49

    ORTHCH:  cpu time      0.2212: real time      0.2224
     LOOP+:  cpu time      8.8754: real time      8.9837


--------------------------------------- Iteration    340(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8067: real time      2.8270
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9299: real time      2.9511

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.3286377E-01  (-0.2929271E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0966216 magnetization 

  free energy =  -0.179926939909E+04  energy without entropy=  -0.179925660527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2306: real time      0.2320
  RMM-DIIS:  cpu time      1.0202: real time      1.0271
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4337: real time      1.4430

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1346159E-02  (-0.3466242E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0901370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8001
  0.8001

  free energy =  -0.179927074525E+04  energy without entropy=  -0.179925814225E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      1.1952: real time      1.2034
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6066: real time      1.6176

 eigenvalue-minimisations  :  1762
 total energy-change (2. order) :-0.6831495E-03  (-0.7650179E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0897636 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6158
  0.6158  0.6158

  free energy =  -0.179927142840E+04  energy without entropy=  -0.179925776122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2295: real time      0.2308
  RMM-DIIS:  cpu time      0.9641: real time      0.9707
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3214: real time      1.3303

 eigenvalue-minimisations  :  1386
 total energy-change (2. order) : 0.4880596E-04  (-0.8513196E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0897636 magnetization 

  free energy =  -0.179927137959E+04  energy without entropy=  -0.179925890878E+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      0.5806: real time      0.5841
    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  =     -1799.27137959 eV

  energy  without entropy=    -1799.25890878  energy(sigma->0) =    -1799.26514418
 
 d Force = 0.3438245E-01[-0.300E-01, 0.988E-01]  d Energy = 0.3487150E-01-0.489E-03
 d Force = 0.1886173E+01[ 0.161E+01, 0.216E+01]  d Ewald  = 0.1886630E+01-0.457E-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     3.003631    1.036403
  FORCE total and by dimension   17.951027    2.714130
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.271380  see above
  kinetic energy EKIN   =        13.068855
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.202525 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   330.551
 mean temperature <T/S>/<1/S>  :   330.551

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1940: real time      0.2136
    FEWALD:  cpu time      0.0085: real time      0.0085

 real space projection operators:
  total allocation   :     135941.88 KBytes
  max/ min on nodes  :       7030.52       4325.00

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.6343: real time      8.7160


--------------------------------------- Iteration    341(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8329: real time      2.8528
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9576: real time      2.9785

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.9629517E-02  (-0.3368262E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0824725 magnetization 

  free energy =  -0.179928105791E+04  energy without entropy=  -0.179926760926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2339: real time      0.2360
  RMM-DIIS:  cpu time      1.0214: real time      1.0285
    ORTHCH:  cpu time      0.0561: real time      0.0564
       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      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4360: real time      1.4464

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1577949E-02  (-0.3669899E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0770018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7049
  0.7049

  free energy =  -0.179928263586E+04  energy without entropy=  -0.179927380878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2312: real time      0.2328
  RMM-DIIS:  cpu time      1.2059: real time      1.2144
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6177: real time      1.6287

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5279791E-03  (-0.7616536E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0964220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5262
  0.6746  0.3779

  free energy =  -0.179928316384E+04  energy without entropy=  -0.179926860358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2476: real time      0.2490
  RMM-DIIS:  cpu time      1.0046: real time      1.0114
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4329: real time      1.4424

 eigenvalue-minimisations  :  1445
 total energy-change (2. order) : 0.1592156E-03  (-0.1062684E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0862957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5173
  0.6315  0.6315  0.2889

  free energy =  -0.179928300463E+04  energy without entropy=  -0.179927219756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2309: real time      0.2323
  RMM-DIIS:  cpu time      0.7729: real time      0.7838
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1314: real time      1.1446

 eigenvalue-minimisations  :   991
 total energy-change (2. order) : 0.4658056E-04  (-0.2859007E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0862957 magnetization 

  free energy =  -0.179928295805E+04  energy without entropy=  -0.179927159188E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0797: real time      0.0800
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6077: real time      0.6113
    FORCOR:  cpu time      0.1006: real time      0.1009
    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  =     -1799.28295805 eV

  energy  without entropy=    -1799.27159188  energy(sigma->0) =    -1799.27727496
 
 d Force = 0.1121859E-01[-0.538E-01, 0.762E-01]  d Energy = 0.1157846E-01-0.360E-03
 d Force = 0.1874328E+01[ 0.160E+01, 0.215E+01]  d Ewald  = 0.1874752E+01-0.424E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: 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     3.485042    1.045753
  FORCE total and by dimension   18.112979    3.456909
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.282958  see above
  kinetic energy EKIN   =        13.080356
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.202602 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1843: real time      0.2201
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135940.43 KBytes
  max/ min on nodes  :       7031.77       4319.95

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      9.9638: real time     10.0846


--------------------------------------- Iteration    342(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7396: real time      2.7584
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8630: real time      2.8827

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1321436E-01  (-0.2992906E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0866882 magnetization 

  free energy =  -0.179926979026E+04  energy without entropy=  -0.179926046296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2675: real time      0.2697
  RMM-DIIS:  cpu time      1.0159: real time      1.0228
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4642: real time      1.4744

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2558233E-02  (-0.3301982E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0874748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7304
  0.7304

  free energy =  -0.179927234850E+04  energy without entropy=  -0.179926155081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      1.1937: real time      1.2019
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6014: real time      1.6121

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.6102792E-03  (-0.6802007E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0812570 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4994
  0.4994  0.4994

  free energy =  -0.179927295878E+04  energy without entropy=  -0.179926373961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0824: real time      0.0829
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2241: real time      0.2256
  RMM-DIIS:  cpu time      0.9333: real time      0.9396
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3083: real time      1.3170

 eigenvalue-minimisations  :  1310
 total energy-change (2. order) :-0.2686553E-05  (-0.7770729E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0812570 magnetization 

  free energy =  -0.179927296146E+04  energy without entropy=  -0.179926283718E+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      0.5823: real time      0.5856
    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  =     -1799.27296146 eV

  energy  without entropy=    -1799.26283718  energy(sigma->0) =    -1799.26789932
 
 d Force =-0.1041849E-01[-0.756E-01, 0.547E-01]  d Energy =-0.9996582E-02-0.422E-03
 d Force = 0.1839876E+01[ 0.156E+01, 0.212E+01]  d Ewald  = 0.1840251E+01-0.375E-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     4.196989    1.059863
  FORCE total and by dimension   18.357370    4.153786
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.272961  see above
  kinetic energy EKIN   =        13.070399
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.202563 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
    WAVPRE:  cpu time      0.1906: real time      0.2018
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135942.38 KBytes
  max/ min on nodes  :       7032.80       4317.82

    ORTHCH:  cpu time      0.2232: real time      0.2246
     LOOP+:  cpu time      8.5778: real time      8.6501


--------------------------------------- Iteration    343(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8593: real time      2.8788
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0663: real time      0.0666
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9996: real time      3.0199

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.2985441E-01  (-0.4136322E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0770105 magnetization 

  free energy =  -0.179924310436E+04  energy without entropy=  -0.179923504270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0656
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      1.0370: real time      1.0441
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0500: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4463: real time      1.4616

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2482067E-02  (-0.3369313E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0829586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6999
  0.6999

  free energy =  -0.179924558643E+04  energy without entropy=  -0.179923684497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2267: real time      0.2282
  RMM-DIIS:  cpu time      1.1713: real time      1.1795
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.5785: real time      1.5892

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.5509470E-03  (-0.6101357E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0820773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6126
  0.6126  0.6126

  free energy =  -0.179924613738E+04  energy without entropy=  -0.179923844992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      0.9374: real time      0.9442
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2917: real time      1.3006

 eigenvalue-minimisations  :  1343
 total energy-change (2. order) : 0.8732968E-06  (-0.8161149E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0820773 magnetization 

  free energy =  -0.179924613651E+04  energy without entropy=  -0.179923746671E+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      0.5808: real time      0.5843
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0519: 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  =     -1799.24613651 eV

  energy  without entropy=    -1799.23746671  energy(sigma->0) =    -1799.24180161
 
 d Force =-0.2732750E-01[-0.913E-01, 0.367E-01]  d Energy =-0.2682496E-01-0.503E-03
 d Force = 0.1792271E+01[ 0.151E+01, 0.207E+01]  d Ewald  = 0.1792589E+01-0.319E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.813378    1.076320
  FORCE total and by dimension   18.642410    4.755133
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.246137  see above
  kinetic energy EKIN   =        13.043645
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.202492 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.1849: real time      0.2345
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135955.74 KBytes
  max/ min on nodes  :       7032.46       4317.55

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      8.6512: real time      8.7911


--------------------------------------- Iteration    344(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7167: real time      2.7350
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8401: real time      2.8592

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3951944E-01  (-0.3537092E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0847236 magnetization 

  free energy =  -0.179920661794E+04  energy without entropy=  -0.179919991428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1111: real time      0.1117
    SETDIJ:  cpu time      0.0116: real time      0.0120
    EDDIAG:  cpu time      0.2269: real time      0.2284
  RMM-DIIS:  cpu time      1.0194: real time      1.0264
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4793: real time      1.4893

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2355688E-02  (-0.3193301E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0793121 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6892
  0.6892

  free energy =  -0.179920897363E+04  energy without entropy=  -0.179920316809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2259: real time      0.2276
  RMM-DIIS:  cpu time      1.1820: real time      1.1912
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5887: real time      1.6006

 eigenvalue-minimisations  :  1738
 total energy-change (2. order) :-0.5012050E-03  (-0.5675367E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0809026 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5947
  0.5947  0.5947

  free energy =  -0.179920947483E+04  energy without entropy=  -0.179920252248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2277: real time      0.2293
  RMM-DIIS:  cpu time      0.9401: real time      0.9466
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2971: real time      1.3062

 eigenvalue-minimisations  :  1335
 total energy-change (2. order) : 0.1544868E-05  (-0.7691277E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0809026 magnetization 

  free energy =  -0.179920947329E+04  energy without entropy=  -0.179920329349E+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      0.5892: real time      0.5925
    FORCOR:  cpu time      0.1019: 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  =     -1799.20947329 eV

  energy  without entropy=    -1799.20329349  energy(sigma->0) =    -1799.20638339
 
 d Force =-0.3703768E-01[-0.996E-01, 0.255E-01]  d Energy =-0.3666322E-01-0.374E-03
 d Force = 0.1738222E+01[ 0.146E+01, 0.202E+01]  d Ewald  = 0.1738480E+01-0.258E-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     5.286984    1.093291
  FORCE total and by dimension   18.936356    5.213955
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.209473  see above
  kinetic energy EKIN   =        13.007218
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.202256 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.008
    WAVPRE:  cpu time      0.2153: real time      0.2271
    FEWALD:  cpu time      0.0129: real time      0.0129

 real space projection operators:
  total allocation   :     135950.70 KBytes
  max/ min on nodes  :       7030.81       4317.66

    ORTHCH:  cpu time      0.2263: real time      0.2275
     LOOP+:  cpu time      8.5858: real time      8.6585


--------------------------------------- Iteration    345(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8958: real time      2.9187
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.0207: real time      3.0445

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.4173713E-01  (-0.3535039E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0751843 magnetization 

  free energy =  -0.179916773771E+04  energy without entropy=  -0.179916288074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2323: real time      0.2337
  RMM-DIIS:  cpu time      1.0183: real time      1.0250
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4317: real time      1.4409

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2649754E-02  (-0.3147868E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0788874 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6566
  0.6566

  free energy =  -0.179917038746E+04  energy without entropy=  -0.179916535845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2317: real time      0.2333
  RMM-DIIS:  cpu time      1.1559: real time      1.1640
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5670: real time      1.5777

 eigenvalue-minimisations  :  1710
 total energy-change (2. order) :-0.4236204E-03  (-0.5019901E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0792767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6001
  0.6001  0.6001

  free energy =  -0.179917081108E+04  energy without entropy=  -0.179916613384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2311: real time      0.2324
  RMM-DIIS:  cpu time      0.9894: real time      0.9969
    ORTHCH:  cpu time      0.0577: real time      0.0581
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3485: real time      1.3583

 eigenvalue-minimisations  :  1359
 total energy-change (2. order) :-0.1293820E-04  (-0.7608966E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0792767 magnetization 

  free energy =  -0.179917082402E+04  energy without entropy=  -0.179916591603E+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      0.5813: real time      0.5846
    FORCOR:  cpu time      0.1020: real time      0.1048
    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  =     -1799.17082402 eV

  energy  without entropy=    -1799.16591603  energy(sigma->0) =    -1799.16837002
 
 d Force =-0.3895674E-01[-0.100E+00, 0.221E-01]  d Energy =-0.3864927E-01-0.307E-03
 d Force = 0.1680528E+01[ 0.140E+01, 0.196E+01]  d Ewald  = 0.1680742E+01-0.214E-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     5.581744    1.107855
  FORCE total and by dimension   19.188618    5.492635
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.170824  see above
  kinetic energy EKIN   =        12.968807
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.202017 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.1944: real time      0.2349
    FEWALD:  cpu time      0.0117: real time      0.0118

 real space projection operators:
  total allocation   :     135943.53 KBytes
  max/ min on nodes  :       7028.73       4317.80

    ORTHCH:  cpu time      0.2623: real time      0.2640
     LOOP+:  cpu time      8.7674: real time      8.8762


--------------------------------------- Iteration    346(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0627
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.7901: real time      2.8093
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9212: real time      2.9413

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.3680240E-01  (-0.2952777E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0809796 magnetization 

  free energy =  -0.179913400868E+04  energy without entropy=  -0.179913057852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      1.0152: real time      1.0226
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4284: real time      1.4384

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2546934E-02  (-0.3314724E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0763044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6999
  0.6999

  free energy =  -0.179913655561E+04  energy without entropy=  -0.179913362372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2279: real time      0.2295
  RMM-DIIS:  cpu time      1.2239: real time      1.2345
    ORTHCH:  cpu time      0.0561: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0491: real time      0.0493
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6292: real time      1.6427

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.6053082E-03  (-0.6771212E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0758470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7469
  0.7469  0.7469

  free energy =  -0.179913716092E+04  energy without entropy=  -0.179913378919E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2272: real time      0.2287
  RMM-DIIS:  cpu time      1.0428: real time      1.0507
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3973: real time      1.4085

 eigenvalue-minimisations  :  1404
 total energy-change (2. order) : 0.2097373E-04  (-0.8151746E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0758470 magnetization 

  free energy =  -0.179913713994E+04  energy without entropy=  -0.179913401233E+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      0.5822: real time      0.5860
    FORCOR:  cpu time      0.1002: real time      0.1012
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.13713994 eV

  energy  without entropy=    -1799.13401233  energy(sigma->0) =    -1799.13557614
 
 d Force =-0.3401863E-01[-0.941E-01, 0.260E-01]  d Energy =-0.3368407E-01-0.335E-03
 d Force = 0.1620047E+01[ 0.134E+01, 0.190E+01]  d Ewald  = 0.1620231E+01-0.185E-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     5.676459    1.118278
  FORCE total and by dimension   19.369137    5.568498
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.137140  see above
  kinetic energy EKIN   =        12.935206
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.201934 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1894: real time      0.2024
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135941.22 KBytes
  max/ min on nodes  :       7028.49       4317.24

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.7143: real time      8.7941


--------------------------------------- Iteration    347(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0587
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7619: real time      2.7828
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.8854: real time      2.9073

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.2679239E-01  (-0.4044250E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0713064 magnetization 

  free energy =  -0.179911036853E+04  energy without entropy=  -0.179910831766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      1.0197: real time      1.0273
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4314: real time      1.4416

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2554266E-02  (-0.3129911E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0746095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7577
  0.7577

  free energy =  -0.179911292280E+04  energy without entropy=  -0.179911075240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.1775: real time      1.1871
    ORTHCH:  cpu time      0.0546: real time      0.0552
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5880: real time      1.6005

 eigenvalue-minimisations  :  1749
 total energy-change (2. order) :-0.5205194E-03  (-0.5581743E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0756552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7771
  0.7771  0.7771

  free energy =  -0.179911344331E+04  energy without entropy=  -0.179911139839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.0010: real time      1.0083
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.3570: real time      1.3667

 eigenvalue-minimisations  :  1372
 total energy-change (2. order) : 0.8510178E-06  (-0.7871064E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0756552 magnetization 

  free energy =  -0.179911344246E+04  energy without entropy=  -0.179911135257E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0484: real time      0.0489
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5802: real time      0.5840
    FORCOR:  cpu time      0.1003: real time      0.1007
    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  =     -1799.11344246 eV

  energy  without entropy=    -1799.11135257  energy(sigma->0) =    -1799.11239752
 
 d Force =-0.2396969E-01[-0.833E-01, 0.353E-01]  d Energy =-0.2369748E-01-0.272E-03
 d Force = 0.1552954E+01[ 0.128E+01, 0.183E+01]  d Ewald  = 0.1553111E+01-0.157E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.557593    1.123194
  FORCE total and by dimension   19.454290    5.424711
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.113442  see above
  kinetic energy EKIN   =        12.911461
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.201981 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1893: real time      0.2044
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135940.78 KBytes
  max/ min on nodes  :       7029.28       4317.29

    ORTHCH:  cpu time      0.2229: real time      0.2241
     LOOP+:  cpu time      8.5960: real time      8.7180


--------------------------------------- Iteration    348(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7187: real time      2.7377
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8424: real time      2.8622

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1426863E-01  (-0.3119793E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0757351 magnetization 

  free energy =  -0.179909917468E+04  energy without entropy=  -0.179909802406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.0869: real time      1.0942
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4972: real time      1.5071

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2473634E-02  (-0.2644205E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0727467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6605
  0.6605

  free energy =  -0.179910164832E+04  energy without entropy=  -0.179910066047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      1.1836: real time      1.1948
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0042: real time      0.0042
    CHARGE:  cpu time      0.0777: real time      0.0780
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6230: real time      1.6369

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4232823E-03  (-0.4652402E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0717759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6236
  0.6236  0.6236

  free energy =  -0.179910207160E+04  energy without entropy=  -0.179910100762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      0.9061: real time      0.9126
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2626: real time      1.2713

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.2833413E-04  (-0.6720925E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0717759 magnetization 

  free energy =  -0.179910209994E+04  energy without entropy=  -0.179910102156E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5820: real time      0.5852
    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  =     -1799.10209994 eV

  energy  without entropy=    -1799.10102156  energy(sigma->0) =    -1799.10156075
 
 d Force =-0.1170270E-01[-0.713E-01, 0.479E-01]  d Energy =-0.1134253E-01-0.360E-03
 d Force = 0.1474692E+01[ 0.120E+01, 0.175E+01]  d Ewald  = 0.1474834E+01-0.142E-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     5.245656    1.122819
  FORCE total and by dimension   19.447799    5.078349
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.102100  see above
  kinetic energy EKIN   =        12.899806
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.202294 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1892: real time      0.2004
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135934.47 KBytes
  max/ min on nodes  :       7030.61       4319.82

    ORTHCH:  cpu time      0.2232: real time      0.2244
     LOOP+:  cpu time      8.5633: real time      8.6380


--------------------------------------- Iteration    349(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8730: real time      2.8931
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9978: real time      3.0187

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.2616201E-02  (-0.2805099E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0680001 magnetization 

  free energy =  -0.179909945540E+04  energy without entropy=  -0.179909897351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      1.0192: real time      1.0265
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4304: real time      1.4403

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2341772E-02  (-0.2582434E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0708083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5966
  0.5966

  free energy =  -0.179910179717E+04  energy without entropy=  -0.179910128887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      1.2063: real time      1.2149
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6154: real time      1.6265

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.4843092E-03  (-0.5224117E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0721162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6794
  0.6794  0.6794

  free energy =  -0.179910228148E+04  energy without entropy=  -0.179910178771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0976: real time      0.0981
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2253: real time      0.2269
  RMM-DIIS:  cpu time      0.9124: real time      0.9187
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3040: real time      1.3127

 eigenvalue-minimisations  :  1294
 total energy-change (2. order) : 0.2903893E-05  (-0.6485611E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0721162 magnetization 

  free energy =  -0.179910227858E+04  energy without entropy=  -0.179910179286E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0513
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6018: real time      0.6062
    FORCOR:  cpu time      0.1068: real time      0.1072
    FORHAR:  cpu time      0.0529: real time      0.0531
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.10227858 eV

  energy  without entropy=    -1799.10179286  energy(sigma->0) =    -1799.10203572
 
 d Force =-0.2105212E-03[-0.607E-01, 0.603E-01]  d Energy = 0.1786416E-03-0.389E-03
 d Force = 0.1380561E+01[ 0.110E+01, 0.166E+01]  d Ewald  = 0.1380669E+01-0.108E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0840: 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     4.769386    1.118022
  FORCE total and by dimension   19.364711    4.631891
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.102279  see above
  kinetic energy EKIN   =        12.899498
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.202781 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.2155: real time      0.2641
    FEWALD:  cpu time      0.0092: real time      0.0093

 real space projection operators:
  total allocation   :     135932.85 KBytes
  max/ min on nodes  :       7029.60       4317.67

    ORTHCH:  cpu time      0.2546: real time      0.2561
     LOOP+:  cpu time      8.7825: real time      8.9050


--------------------------------------- Iteration    350(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time      3.2552: real time      3.2764
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0490: real time      0.0492
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.3804: real time      3.4025

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.6178376E-02  (-0.3894525E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0725861 magnetization 

  free energy =  -0.179910845986E+04  energy without entropy=  -0.179910828958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0662
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2299: real time      0.2316
  RMM-DIIS:  cpu time      1.0176: real time      1.0251
    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      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4296: real time      1.4447

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2334533E-02  (-0.2786321E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0695186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6503
  0.6503

  free energy =  -0.179911079439E+04  energy without entropy=  -0.179911065499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2272: real time      0.2287
  RMM-DIIS:  cpu time      1.2035: real time      1.2122
    ORTHCH:  cpu time      0.0569: real time      0.0571
       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      1.6103: real time      1.6216

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.5489874E-03  (-0.5687027E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0677197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9228
  0.9228  0.9228

  free energy =  -0.179911134338E+04  energy without entropy=  -0.179911119787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.0383: real time      1.0455
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.3965: real time      1.4059

 eigenvalue-minimisations  :  1500
 total energy-change (2. order) : 0.1595468E-04  (-0.8608956E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0677197 magnetization 

  free energy =  -0.179911132742E+04  energy without entropy=  -0.179911116839E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0501
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5844: real time      0.5876
    FORCOR:  cpu time      0.1018: 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  =     -1799.11132742 eV

  energy  without entropy=    -1799.11116839  energy(sigma->0) =    -1799.11124791
 
 d Force = 0.8734012E-02[-0.527E-01, 0.701E-01]  d Energy = 0.9048846E-02-0.315E-03
 d Force = 0.1268887E+01[ 0.987E+00, 0.155E+01]  d Ewald  = 0.1268962E+01-0.754E-04


--------------------------------------------------------------------------------------------------------


    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     4.634073    1.110865
  FORCE total and by dimension   19.240740    4.563465
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.111327  see above
  kinetic energy EKIN   =        12.908063
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.203264 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   335.648
 mean temperature <T/S>/<1/S>  :   335.648

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1923: real time      0.2428
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135927.22 KBytes
  max/ min on nodes  :       7029.20       4318.50

    ORTHCH:  cpu time      0.2229: real time      0.2241
     LOOP+:  cpu time      9.1596: real time      9.2770


--------------------------------------- Iteration    351(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7423: real time      2.7610
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8652: real time      2.8848

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.1157430E-01  (-0.3700616E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0644621 magnetization 

  free energy =  -0.179912291768E+04  energy without entropy=  -0.179912287956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0921
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      1.0199: real time      1.0278
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4620: real time      1.4723

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2366669E-02  (-0.2575200E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0664887 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6544
  0.6544

  free energy =  -0.179912528435E+04  energy without entropy=  -0.179912524728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2310: real time      0.2326
  RMM-DIIS:  cpu time      1.2174: real time      1.2257
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0531: real time      0.0534
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6315: real time      1.6425

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5044845E-03  (-0.5130507E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0677219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7550
  0.7550  0.7550

  free energy =  -0.179912578883E+04  energy without entropy=  -0.179912575170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0699
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3380: real time      0.3397
  RMM-DIIS:  cpu time      1.0781: real time      1.0851
    ORTHCH:  cpu time      0.0662: real time      0.0666
       DOS:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      1.5664: real time      1.5762

 eigenvalue-minimisations  :  1295
 total energy-change (2. order) :-0.2152126E-04  (-0.7001470E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0677219 magnetization 

  free energy =  -0.179912581035E+04  energy without entropy=  -0.179912577308E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0676: real time      0.0679
    FORLOC:  cpu time      0.0425: real time      0.0427
    FORNL :  cpu time      0.5821: real time      0.5909
    FORCOR:  cpu time      0.1015: real time      0.1018
    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  =     -1799.12581035 eV

  energy  without entropy=    -1799.12577308  energy(sigma->0) =    -1799.12579172
 
 d Force = 0.1419123E-01[-0.484E-01, 0.768E-01]  d Energy = 0.1448293E-01-0.292E-03
 d Force = 0.1141416E+01[ 0.859E+00, 0.142E+01]  d Ewald  = 0.1141436E+01-0.200E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.1025


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.443626    1.103076
  FORCE total and by dimension   19.105828    4.375841
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.125810  see above
  kinetic energy EKIN   =        12.922081
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.203729 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1857: real time      0.2222
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135935.40 KBytes
  max/ min on nodes  :       7027.41       4318.30

    ORTHCH:  cpu time      0.2234: real time      0.2246
     LOOP+:  cpu time      8.8819: real time      9.0122


--------------------------------------- Iteration    352(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8218: real time      2.8409
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9462: real time      2.9663

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1395450E-01  (-0.2966792E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0660649 magnetization 

  free energy =  -0.179913974334E+04  energy without entropy=  -0.179913973756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.0437: real time      1.0513
    ORTHCH:  cpu time      0.0659: real time      0.0662
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4616: real time      1.4717

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2283955E-02  (-0.2342018E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0649845 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6503
  0.6503

  free energy =  -0.179914202729E+04  energy without entropy=  -0.179914202127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.2346: real time      1.2442
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6431: real time      1.6551

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4975251E-03  (-0.5070368E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0641611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6748
  0.6748  0.6748

  free energy =  -0.179914252482E+04  energy without entropy=  -0.179914251858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2902: real time      0.2917
  RMM-DIIS:  cpu time      0.8917: real time      0.8981
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3100: real time      1.3188

 eigenvalue-minimisations  :  1255
 total energy-change (2. order) :-0.3840823E-04  (-0.6246797E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0641611 magnetization 

  free energy =  -0.179914256322E+04  energy without entropy=  -0.179914255688E+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      0.5808: real time      0.5844
    FORCOR:  cpu time      0.0999: real time      0.1003
    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  =     -1799.14256322 eV

  energy  without entropy=    -1799.14255688  energy(sigma->0) =    -1799.14256005
 
 d Force = 0.1643591E-01[-0.468E-01, 0.797E-01]  d Energy = 0.1675287E-01-0.317E-03
 d Force = 0.1003202E+01[ 0.721E+00, 0.129E+01]  d Ewald  = 0.1003161E+01 0.405E-04


--------------------------------------------------------------------------------------------------------


    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     4.397003    1.096208
  FORCE total and by dimension   18.986886    4.081553
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.142563  see above
  kinetic energy EKIN   =        12.938392
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.204171 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1901: real time      0.2016
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135927.46 KBytes
  max/ min on nodes  :       7022.95       4318.70

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.6964: real time      8.7698


--------------------------------------- Iteration    353(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.6862: real time      2.7048
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8115: real time      2.8309

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1451277E-01  (-0.3116756E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0616282 magnetization 

  free energy =  -0.179915703759E+04  energy without entropy=  -0.179915703676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      1.0879: real time      1.0958
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4964: real time      1.5068

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2221583E-02  (-0.2330936E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0629232 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6956
  0.6956

  free energy =  -0.179915925917E+04  energy without entropy=  -0.179915925837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3124: real time      0.3140
  RMM-DIIS:  cpu time      1.2139: real time      1.2226
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0504: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7052: real time      1.7179

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4789865E-03  (-0.4896051E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0635975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7513
  0.7513  0.7513

  free energy =  -0.179915973816E+04  energy without entropy=  -0.179915973735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2274: real time      0.2292
  RMM-DIIS:  cpu time      0.8795: real time      0.8855
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2341: real time      1.2426

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.2925974E-04  (-0.6232200E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0635975 magnetization 

  free energy =  -0.179915976742E+04  energy without entropy=  -0.179915976659E+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      0.5786: real time      0.5822
    FORCOR:  cpu time      0.1003: real time      0.1006
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.15976742 eV

  energy  without entropy=    -1799.15976659  energy(sigma->0) =    -1799.15976700
 
 d Force = 0.1690066E-01[-0.465E-01, 0.803E-01]  d Energy = 0.1720419E-01-0.304E-03
 d Force = 0.8624307E+00[ 0.581E+00, 0.114E+01]  d Ewald  = 0.8623307E+00 0.100E-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     4.718297    1.091249
  FORCE total and by dimension   18.900984    3.699881
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.159767  see above
  kinetic energy EKIN   =        12.955240
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.204527 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1900: real time      0.2017
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135929.93 KBytes
  max/ min on nodes  :       7024.41       4319.28

    ORTHCH:  cpu time      0.2250: real time      0.2263
     LOOP+:  cpu time      8.5846: real time      8.6595


--------------------------------------- Iteration    354(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0617
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.6878: real time      2.7059
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8124: real time      2.8314

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1468863E-01  (-0.3192081E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0628409 magnetization 

  free energy =  -0.179917442678E+04  energy without entropy=  -0.179917442671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      1.0172: real time      1.0240
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0011: 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      1.4285: real time      1.4378

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2163624E-02  (-0.2265809E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0608918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6403
  0.6403

  free energy =  -0.179917659041E+04  energy without entropy=  -0.179917659034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2263: real time      0.2276
  RMM-DIIS:  cpu time      1.2296: real time      1.2404
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6352: real time      1.6484

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4464782E-03  (-0.4557528E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0596347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7066
  0.7066  0.7066

  free energy =  -0.179917703689E+04  energy without entropy=  -0.179917703682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0615
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2260: real time      0.2275
  RMM-DIIS:  cpu time      0.8839: real time      0.8903
    ORTHCH:  cpu time      0.0555: real time      0.0559
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2377: real time      1.2477

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.2910401E-04  (-0.6134229E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0596347 magnetization 

  free energy =  -0.179917706599E+04  energy without entropy=  -0.179917706592E+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      0.5808: real time      0.5846
    FORCOR:  cpu time      0.1012: real time      0.1017
    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  =     -1799.17706599 eV

  energy  without entropy=    -1799.17706592  energy(sigma->0) =    -1799.17706595
 
 d Force = 0.1705402E-01[-0.461E-01, 0.802E-01]  d Energy = 0.1729858E-01-0.245E-03
 d Force = 0.7281802E+00[ 0.449E+00, 0.101E+01]  d Ewald  = 0.7280375E+00 0.143E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: 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     4.944272    1.087922
  FORCE total and by dimension   18.843364    3.250301
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.177066  see above
  kinetic energy EKIN   =        12.972304
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.204762 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1860: real time      0.2043
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135937.59 KBytes
  max/ min on nodes  :       7021.78       4319.35

    ORTHCH:  cpu time      0.2241: real time      0.2253
     LOOP+:  cpu time      8.4500: real time      8.5323


--------------------------------------- Iteration    355(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.8009: real time      2.8202
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9261: real time      2.9463

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1586671E-01  (-0.3107359E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0560235 magnetization 

  free energy =  -0.179919290360E+04  energy without entropy=  -0.179919290360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      1.0510: real time      1.0585
    ORTHCH:  cpu time      0.0739: real time      0.0743
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0052: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      1.4925: real time      1.5027

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2075727E-02  (-0.2163988E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0578447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5428
  0.5428

  free energy =  -0.179919497933E+04  energy without entropy=  -0.179919497932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0645: real time      0.0650
    SETDIJ:  cpu time      0.0156: real time      0.0156
    EDDIAG:  cpu time      0.3609: real time      0.3627
  RMM-DIIS:  cpu time      1.3770: real time      1.3979
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.9257: real time      1.9494

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4733195E-03  (-0.4816259E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0589491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6649
  0.6649  0.6649

  free energy =  -0.179919545265E+04  energy without entropy=  -0.179919545264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2252: real time      0.2267
  RMM-DIIS:  cpu time      0.8715: real time      0.8777
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2239: real time      1.2324

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.2229090E-04  (-0.5669959E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0589491 magnetization 

  free energy =  -0.179919547494E+04  energy without entropy=  -0.179919547493E+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      0.5766: real time      0.5850
    FORCOR:  cpu time      0.1009: real time      0.1012
    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  =     -1799.19547494 eV

  energy  without entropy=    -1799.19547493  energy(sigma->0) =    -1799.19547494
 
 d Force = 0.1813280E-01[-0.444E-01, 0.807E-01]  d Energy = 0.1840895E-01-0.276E-03
 d Force = 0.6092006E+00[ 0.334E+00, 0.885E+00]  d Ewald  = 0.6090261E+00 0.175E-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     5.068085    1.085720
  FORCE total and by dimension   18.805216    3.323198
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.195475  see above
  kinetic energy EKIN   =        12.990474
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.205001 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1860: real time      0.2490
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135942.60 KBytes
  max/ min on nodes  :       7022.16       4319.77

    ORTHCH:  cpu time      0.2531: real time      0.2550
     LOOP+:  cpu time      8.9283: real time      9.0711


--------------------------------------- Iteration    356(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.6633: real time      2.6812
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.7886: real time      2.8073

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.1852162E-01  (-0.3423628E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0575166 magnetization 

  free energy =  -0.179921397426E+04  energy without entropy=  -0.179921397426E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2300: real time      0.2313
  RMM-DIIS:  cpu time      1.0199: real time      1.0270
    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      0.0512
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4314: real time      1.4409

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2138804E-02  (-0.2273922E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0557345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5551
  0.5551

  free energy =  -0.179921611307E+04  energy without entropy=  -0.179921611307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0925
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2241: real time      0.2254
  RMM-DIIS:  cpu time      1.2065: real time      1.2173
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6438: real time      1.6569

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4939561E-03  (-0.4991272E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0543945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7795
  0.7795  0.7795

  free energy =  -0.179921660702E+04  energy without entropy=  -0.179921660702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      0.9367: real time      0.9437
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2961: real time      1.3054

 eigenvalue-minimisations  :  1302
 total energy-change (2. order) :-0.1977504E-04  (-0.6880029E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0543945 magnetization 

  free energy =  -0.179921662680E+04  energy without entropy=  -0.179921662680E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0572: real time      0.0573
    FORNL :  cpu time      0.5803: real time      0.5835
    FORCOR:  cpu time      0.1012: real time      0.1015
    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  =     -1799.21662680 eV

  energy  without entropy=    -1799.21662680  energy(sigma->0) =    -1799.21662680
 
 d Force = 0.2096538E-01[-0.407E-01, 0.826E-01]  d Energy = 0.2115186E-01-0.186E-03
 d Force = 0.5120743E+00[ 0.240E+00, 0.784E+00]  d Ewald  = 0.5118831E+00 0.191E-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     5.090637    1.084066
  FORCE total and by dimension   18.776573    3.377133
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.216627  see above
  kinetic energy EKIN   =        13.011472
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.205155 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2383: real time      0.2488
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135940.81 KBytes
  max/ min on nodes  :       7023.48       4317.22

    ORTHCH:  cpu time      0.2382: real time      0.2395
     LOOP+:  cpu time      8.5790: real time      8.6510


--------------------------------------- Iteration    357(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.5923: real time      2.6111
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.7158: real time      2.7355

 eigenvalue-minimisations  :  2580
 total energy-change (2. order) :-0.2308193E-01  (-0.3398778E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0502570 magnetization 

  free energy =  -0.179923968896E+04  energy without entropy=  -0.179923968896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0653
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      1.0204: real time      1.0275
    ORTHCH:  cpu time      0.0557: real time      0.0559
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0514: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4331: real time      1.4479

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2065041E-02  (-0.2185677E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0521092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5926
  0.5926

  free energy =  -0.179924175400E+04  energy without entropy=  -0.179924175400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0586
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      1.2113: real time      1.2200
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6219: real time      1.6329

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4688317E-03  (-0.4659532E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0532002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7996
  0.7996  0.7996

  free energy =  -0.179924222283E+04  energy without entropy=  -0.179924222283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2345: real time      0.2359
  RMM-DIIS:  cpu time      0.9101: real time      0.9165
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2715: real time      1.2801

 eigenvalue-minimisations  :  1265
 total energy-change (2. order) :-0.2711261E-04  (-0.6500759E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0532002 magnetization 

  free energy =  -0.179924224994E+04  energy without entropy=  -0.179924224994E+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      0.5806: real time      0.5842
    FORCOR:  cpu time      0.1012: real time      0.1015
    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  =     -1799.24224994 eV

  energy  without entropy=    -1799.24224994  energy(sigma->0) =    -1799.24224994
 
 d Force = 0.2542515E-01[-0.357E-01, 0.866E-01]  d Energy = 0.2562315E-01-0.198E-03
 d Force = 0.4408653E+00[ 0.171E+00, 0.710E+00]  d Ewald  = 0.4406638E+00 0.201E-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     5.020446    1.081839
  FORCE total and by dimension   18.738000    3.385295
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.242250  see above
  kinetic energy EKIN   =        13.036886
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.205364 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      0.2006
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135941.68 KBytes
  max/ min on nodes  :       7022.93       4318.48

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.3805: real time      8.4564


--------------------------------------- Iteration    358(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0885: real time      0.0891
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.6690: real time      2.6878
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8206: real time      2.8403

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.2858288E-01  (-0.3265073E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0509172 magnetization 

  free energy =  -0.179927080571E+04  energy without entropy=  -0.179927080571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1140: real time      0.1146
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2256: real time      0.2271
  RMM-DIIS:  cpu time      1.0181: real time      1.0252
    ORTHCH:  cpu time      0.0543: real time      0.0546
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4768: real time      1.4867

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1903277E-02  (-0.1992395E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0496355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6703
  0.6703

  free energy =  -0.179927270899E+04  energy without entropy=  -0.179927270899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0605
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2460: real time      0.2475
  RMM-DIIS:  cpu time      1.2555: real time      1.2641
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6807: real time      1.6921

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4249416E-03  (-0.4233217E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0485625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6875
  0.6875  0.6875

  free energy =  -0.179927313393E+04  energy without entropy=  -0.179927313393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2323: real time      0.2337
  RMM-DIIS:  cpu time      0.8535: real time      0.8597
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2135: real time      1.2219

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.3127249E-04  (-0.5231743E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0485625 magnetization 

  free energy =  -0.179927316520E+04  energy without entropy=  -0.179927316520E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0517
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5826: real time      0.5859
    FORCOR:  cpu time      0.1017: real time      0.1022
    FORHAR:  cpu time      0.0789: real time      0.0791
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.27316520 eV

  energy  without entropy=    -1799.27316520  energy(sigma->0) =    -1799.27316520
 
 d Force = 0.3069914E-01[-0.301E-01, 0.915E-01]  d Energy = 0.3091526E-01-0.216E-03
 d Force = 0.3966976E+00[ 0.128E+00, 0.665E+00]  d Ewald  = 0.3965115E+00 0.186E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0868: 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     4.870956    1.078722
  FORCE total and by dimension   18.684005    3.349899
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.273165  see above
  kinetic energy EKIN   =        13.067510
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.205655 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1883: real time      0.2004
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135936.38 KBytes
  max/ min on nodes  :       7021.11       4318.70

    ORTHCH:  cpu time      0.2261: real time      0.2274
     LOOP+:  cpu time      8.5737: real time      8.6465


--------------------------------------- Iteration    359(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.5788: real time      2.5969
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.7022: real time      2.7212

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.3308241E-01  (-0.3401352E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0442008 magnetization 

  free energy =  -0.179930621634E+04  energy without entropy=  -0.179930621634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2333: real time      0.2348
  RMM-DIIS:  cpu time      1.0570: real time      1.0653
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0766: real time      0.0768
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4962: real time      1.5070

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2187755E-02  (-0.2257002E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0458751 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7276
  0.7276

  free energy =  -0.179930840410E+04  energy without entropy=  -0.179930840410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2621: real time      0.2636
  RMM-DIIS:  cpu time      1.2728: real time      1.2830
    ORTHCH:  cpu time      0.0736: real time      0.0741
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7321: real time      1.7455

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5484389E-03  (-0.5439667E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0465430 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6649
  0.6649  0.6649

  free energy =  -0.179930895254E+04  energy without entropy=  -0.179930895254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2348: real time      0.2363
  RMM-DIIS:  cpu time      0.8655: real time      0.8719
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2285: real time      1.2372

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.5120522E-04  (-0.6289709E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0465430 magnetization 

  free energy =  -0.179930900374E+04  energy without entropy=  -0.179930900374E+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      0.5794: real time      0.5830
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0497: real time      0.0533
    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  =     -1799.30900374 eV

  energy  without entropy=    -1799.30900374  energy(sigma->0) =    -1799.30900374
 
 d Force = 0.3561207E-01[-0.253E-01, 0.965E-01]  d Energy = 0.3583854E-01-0.226E-03
 d Force = 0.3788126E+00[ 0.110E+00, 0.647E+00]  d Ewald  = 0.3786385E+00 0.174E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.661587    1.074893
  FORCE total and by dimension   18.617687    3.277616
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.309004  see above
  kinetic energy EKIN   =        13.102988
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.206016 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1853: real time      0.2247
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135924.53 KBytes
  max/ min on nodes  :       7021.86       4318.23

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.4935: real time      8.6002


--------------------------------------- Iteration    360(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.6765: real time      2.6946
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8002: real time      2.8191

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) :-0.3646011E-01  (-0.4069751E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0435733 magnetization 

  free energy =  -0.179934541265E+04  energy without entropy=  -0.179934541265E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0586
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2445: real time      0.2461
  RMM-DIIS:  cpu time      1.0662: real time      1.0735
    ORTHCH:  cpu time      0.0567: 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      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4900: real time      1.5001

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2261564E-02  (-0.2349916E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0423177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6674
  0.6674

  free energy =  -0.179934767421E+04  energy without entropy=  -0.179934767421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0615
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2271: real time      0.2287
  RMM-DIIS:  cpu time      1.2108: real time      1.2200
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6178: real time      1.6303

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5149559E-03  (-0.5078199E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0412555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6441
  0.6441  0.6441

  free energy =  -0.179934818917E+04  energy without entropy=  -0.179934818917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0601
    SETDIJ:  cpu time      0.0105: real time      0.0106
    EDDIAG:  cpu time      0.2274: real time      0.2290
  RMM-DIIS:  cpu time      0.8826: real time      0.8887
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2362: real time      1.2456

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.4444924E-04  (-0.6350039E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0412555 magnetization 

  free energy =  -0.179934823362E+04  energy without entropy=  -0.179934823362E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0499
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5813: real time      0.5845
    FORCOR:  cpu time      0.1003: real time      0.1006
    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  =     -1799.34823362 eV

  energy  without entropy=    -1799.34823362  energy(sigma->0) =    -1799.34823362
 
 d Force = 0.3894420E-01[-0.223E-01, 0.100E+00]  d Energy = 0.3922987E-01-0.286E-03
 d Force = 0.3844340E+00[ 0.114E+00, 0.655E+00]  d Ewald  = 0.3842721E+00 0.162E-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     4.411274    1.070676
  FORCE total and by dimension   18.544660    3.273238
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.348234  see above
  kinetic energy EKIN   =        13.141754
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.206479 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   336.721
 mean temperature <T/S>/<1/S>  :   336.721

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1940: real time      0.2120
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135925.78 KBytes
  max/ min on nodes  :       7019.24       4319.58

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.4869: real time      8.5660


--------------------------------------- Iteration    361(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7236: real time      2.7425
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8467: real time      2.8665

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.3774509E-01  (-0.3576135E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0354701 magnetization 

  free energy =  -0.179938593426E+04  energy without entropy=  -0.179938593426E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2319: real time      0.2333
  RMM-DIIS:  cpu time      1.0162: real time      1.0230
    ORTHCH:  cpu time      0.0921: real time      0.0925
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4646: real time      1.4739

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1975446E-02  (-0.2058192E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0378138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5731
  0.5731

  free energy =  -0.179938790970E+04  energy without entropy=  -0.179938790970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3169: real time      0.3187
  RMM-DIIS:  cpu time      1.2077: real time      1.2164
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7039: real time      1.7154

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4816957E-03  (-0.4815890E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0390133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6898
  0.6898  0.6898

  free energy =  -0.179938839140E+04  energy without entropy=  -0.179938839140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0609
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      0.8617: real time      0.8683
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2198: real time      1.2295

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.3433756E-04  (-0.5737561E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0390133 magnetization 

  free energy =  -0.179938842574E+04  energy without entropy=  -0.179938842574E+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      0.5785: real time      0.5818
    FORCOR:  cpu time      0.1000: real time      0.1004
    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  =     -1799.38842574 eV

  energy  without entropy=    -1799.38842574  energy(sigma->0) =    -1799.38842574
 
 d Force = 0.3996508E-01[-0.219E-01, 0.102E+00]  d Energy = 0.4019212E-01-0.227E-03
 d Force = 0.4107913E+00[ 0.137E+00, 0.685E+00]  d Ewald  = 0.4106422E+00 0.149E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: 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     4.139935    1.066743
  FORCE total and by dimension   18.476522    3.386681
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.388426  see above
  kinetic energy EKIN   =        13.181526
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.206900 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.986
    WAVPRE:  cpu time      0.1905: real time      0.2016
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135920.97 KBytes
  max/ min on nodes  :       7016.95       4321.34

    ORTHCH:  cpu time      0.2212: real time      0.2224
     LOOP+:  cpu time      8.5678: real time      8.6423


--------------------------------------- Iteration    362(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0667
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.2781: real time      3.4080
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.4092: real time      3.5399

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.3616746E-01  (-0.3512095E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0359492 magnetization 

  free energy =  -0.179942455886E+04  energy without entropy=  -0.179942455886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0612
    SETDIJ:  cpu time      0.0295: real time      0.0325
    EDDIAG:  cpu time      0.2619: real time      0.2780
  RMM-DIIS:  cpu time      1.0322: real time      1.0548
    ORTHCH:  cpu time      0.0553: real time      0.0555
       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      1.4922: real time      1.5349

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2030545E-02  (-0.2162973E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0345650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5894
  0.5894

  free energy =  -0.179942658941E+04  energy without entropy=  -0.179942658941E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2274: real time      0.2302
  RMM-DIIS:  cpu time      1.2050: real time      1.2133
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6127: real time      1.6249

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4656590E-03  (-0.4688894E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0333737 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7690
  0.7690  0.7690

  free energy =  -0.179942705507E+04  energy without entropy=  -0.179942705507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      0.8797: real time      0.8882
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2357: real time      1.2463

 eigenvalue-minimisations  :  1259
 total energy-change (2. order) :-0.2055473E-04  (-0.6292337E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0333737 magnetization 

  free energy =  -0.179942707562E+04  energy without entropy=  -0.179942707562E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.6148: real time      0.6189
    FORCOR:  cpu time      0.1007: 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  =     -1799.42707562 eV

  energy  without entropy=    -1799.42707562  energy(sigma->0) =    -1799.42707562
 
 d Force = 0.3845219E-01[-0.238E-01, 0.101E+00]  d Energy = 0.3864989E-01-0.198E-03
 d Force = 0.4547610E+00[ 0.176E+00, 0.734E+00]  d Ewald  = 0.4546234E+00 0.138E-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     3.866276    1.063898
  FORCE total and by dimension   18.427256    3.459810
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.427076  see above
  kinetic energy EKIN   =        13.219799
  kin. lattice  EKIN_LAT=         0.000000  (temperature  342.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.207277 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.988
    WAVPRE:  cpu time      0.1863: real time      0.5968
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135928.40 KBytes
  max/ min on nodes  :       7016.48       4321.81

    ORTHCH:  cpu time      0.2233: real time      0.2247
     LOOP+:  cpu time      9.1206: real time      9.7370


--------------------------------------- Iteration    363(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7034: real time      2.7223
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8277: real time      2.8474

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.3235026E-01  (-0.2634614E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0274295 magnetization 

  free energy =  -0.179945940533E+04  energy without entropy=  -0.179945940533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2306: real time      0.2319
  RMM-DIIS:  cpu time      1.0231: real time      1.0299
    ORTHCH:  cpu time      0.0656: real time      0.0659
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4449: real time      1.4542

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1952950E-02  (-0.2038823E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0299116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5737
  0.5737

  free energy =  -0.179946135828E+04  energy without entropy=  -0.179946135828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0871: real time      0.0876
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.7123: real time      0.7147
  RMM-DIIS:  cpu time      1.6411: real time      1.6531
    ORTHCH:  cpu time      0.0565: real time      0.0577
       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      2.5605: real time      2.5770

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4892345E-03  (-0.4909361E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0313201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7303
  0.7303  0.7303

  free energy =  -0.179946184751E+04  energy without entropy=  -0.179946184751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0922
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2319: real time      0.2333
  RMM-DIIS:  cpu time      0.8717: real time      0.8835
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2635: real time      1.2775

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.2884629E-04  (-0.5772624E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0313201 magnetization 

  free energy =  -0.179946187636E+04  energy without entropy=  -0.179946187636E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5806: real time      0.5845
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1799.46187636 eV

  energy  without entropy=    -1799.46187636  energy(sigma->0) =    -1799.46187636
 
 d Force = 0.3457449E-01[-0.282E-01, 0.973E-01]  d Energy = 0.3480073E-01-0.226E-03
 d Force = 0.5136197E+00[ 0.229E+00, 0.798E+00]  d Ewald  = 0.5134983E+00 0.121E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: 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     3.602034    1.062646
  FORCE total and by dimension   18.405563    3.495974
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.461876  see above
  kinetic energy EKIN   =        13.254234
  kin. lattice  EKIN_LAT=         0.000000  (temperature  342.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.207643 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1832: real time      0.2219
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135943.09 KBytes
  max/ min on nodes  :       7013.85       4322.88

    ORTHCH:  cpu time      0.2232: real time      0.2244
     LOOP+:  cpu time      9.4275: real time      9.5469


--------------------------------------- Iteration    364(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8133: real time      2.8321
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9361: real time      2.9558

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.2656081E-01  (-0.3078965E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0282038 magnetization 

  free energy =  -0.179948840832E+04  energy without entropy=  -0.179948840832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0650
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      1.0185: real time      1.0259
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4296: real time      1.4439

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2101018E-02  (-0.2203802E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0269743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6277
  0.6277

  free energy =  -0.179949050934E+04  energy without entropy=  -0.179949050934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      1.2092: real time      1.2179
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6173: real time      1.6283

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.5182954E-03  (-0.5224131E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0258237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7115
  0.7115  0.7115

  free energy =  -0.179949102763E+04  energy without entropy=  -0.179949102763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2269: real time      0.2282
  RMM-DIIS:  cpu time      0.8878: real time      0.8940
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2421: real time      1.2505

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.2736576E-04  (-0.5913221E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0258237 magnetization 

  free energy =  -0.179949105500E+04  energy without entropy=  -0.179949105500E+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      0.5809: real time      0.5843
    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  =     -1799.49105500 eV

  energy  without entropy=    -1799.49105500  energy(sigma->0) =    -1799.49105500
 
 d Force = 0.2894119E-01[-0.339E-01, 0.918E-01]  d Energy = 0.2917864E-01-0.237E-03
 d Force = 0.5847920E+00[ 0.294E+00, 0.876E+00]  d Ewald  = 0.5846922E+00 0.998E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.531980    1.063154
  FORCE total and by dimension   18.414368    3.503157
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.491055  see above
  kinetic energy EKIN   =        13.283077
  kin. lattice  EKIN_LAT=         0.000000  (temperature  343.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.207978 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1894: real time      0.2005
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135933.90 KBytes
  max/ min on nodes  :       7010.27       4322.87

    ORTHCH:  cpu time      0.2227: real time      0.2239
     LOOP+:  cpu time      8.5621: real time      8.6370


--------------------------------------- Iteration    365(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.7774: real time      2.7974
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0671: real time      0.0676
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9180: real time      2.9390

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.2033817E-01  (-0.2712090E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0202906 magnetization 

  free energy =  -0.179951136580E+04  energy without entropy=  -0.179951136580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1009: real time      0.1016
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2250: real time      0.2264
  RMM-DIIS:  cpu time      1.0161: real time      1.0234
    ORTHCH:  cpu time      0.0567: real time      0.0569
       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      1.4639: real time      1.4738

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1806808E-02  (-0.1889419E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0225474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6608
  0.6608

  free energy =  -0.179951317261E+04  energy without entropy=  -0.179951317261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2300: real time      0.2313
  RMM-DIIS:  cpu time      1.2256: real time      1.2343
    ORTHCH:  cpu time      0.0574: real time      0.0582
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0502: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6364: real time      1.6483

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4058730E-03  (-0.4075340E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0237189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6798
  0.6798  0.6798

  free energy =  -0.179951357848E+04  energy without entropy=  -0.179951357848E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      0.8416: real time      0.8480
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1980: real time      1.2067

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.3071738E-04  (-0.4843458E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0237189 magnetization 

  free energy =  -0.179951360920E+04  energy without entropy=  -0.179951360920E+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      0.5814: real time      0.5848
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0488: real time      0.0530
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.51360920 eV

  energy  without entropy=    -1799.51360920  energy(sigma->0) =    -1799.51360920
 
 d Force = 0.2237316E-01[-0.405E-01, 0.853E-01]  d Energy = 0.2255421E-01-0.181E-03
 d Force = 0.6653432E+00[ 0.367E+00, 0.964E+00]  d Ewald  = 0.6652770E+00 0.661E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0756


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.520904    1.064985
  FORCE total and by dimension   18.446085    3.491052
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.513609  see above
  kinetic energy EKIN   =        13.305382
  kin. lattice  EKIN_LAT=         0.000000  (temperature  344.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.208227 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1861: real time      0.2245
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135945.25 KBytes
  max/ min on nodes  :       7008.79       4325.98

    ORTHCH:  cpu time      0.2227: real time      0.2240
     LOOP+:  cpu time      8.5483: real time      8.6540


--------------------------------------- Iteration    366(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7045: real time      2.7233
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8277: real time      2.8473

 eigenvalue-minimisations  :  2604
 total energy-change (2. order) :-0.1300098E-01  (-0.2577106E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0207594 magnetization 

  free energy =  -0.179952657947E+04  energy without entropy=  -0.179952657947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2398: real time      0.2413
  RMM-DIIS:  cpu time      1.0518: real time      1.0589
    ORTHCH:  cpu time      0.0563: real time      0.0566
       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      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4726: real time      1.4823

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1983683E-02  (-0.2086782E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0197402 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6480
  0.6480

  free energy =  -0.179952856315E+04  energy without entropy=  -0.179952856315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2276: real time      0.2295
  RMM-DIIS:  cpu time      1.2022: real time      1.2109
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6092: real time      1.6209

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4370362E-03  (-0.4385721E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0188713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6779
  0.6779  0.6779

  free energy =  -0.179952900019E+04  energy without entropy=  -0.179952900019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2286: real time      0.2299
  RMM-DIIS:  cpu time      0.8532: real time      0.8592
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2098: real time      1.2180

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.3233996E-04  (-0.5805342E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0188713 magnetization 

  free energy =  -0.179952903253E+04  energy without entropy=  -0.179952903253E+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      0.5798: real time      0.5833
    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  =     -1799.52903253 eV

  energy  without entropy=    -1799.52903253  energy(sigma->0) =    -1799.52903253
 
 d Force = 0.1524155E-01[-0.477E-01, 0.782E-01]  d Energy = 0.1542333E-01-0.182E-03
 d Force = 0.7513968E+00[ 0.445E+00, 0.106E+01]  d Ewald  = 0.7513749E+00 0.218E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.493184    1.067181
  FORCE total and by dimension   18.484118    3.462719
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.529033  see above
  kinetic energy EKIN   =        13.320556
  kin. lattice  EKIN_LAT=         0.000000  (temperature  344.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.208477 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1876: real time      0.2033
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135946.90 KBytes
  max/ min on nodes  :       7007.67       4326.62

    ORTHCH:  cpu time      0.2229: real time      0.2243
     LOOP+:  cpu time      8.4531: real time      8.5284


--------------------------------------- Iteration    367(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8026: real time      2.8210
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9261: real time      2.9453

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.5109841E-02  (-0.2917450E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0130921 magnetization 

  free energy =  -0.179953411003E+04  energy without entropy=  -0.179953411003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0614
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2296: real time      0.2315
  RMM-DIIS:  cpu time      1.0179: real time      1.0251
    ORTHCH:  cpu time      0.0556: real time      0.0558
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4284: real time      1.4395

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2197682E-02  (-0.2295677E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0158621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6224
  0.6224

  free energy =  -0.179953630771E+04  energy without entropy=  -0.179953630771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      1.2102: real time      1.2188
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6194: real time      1.6306

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.5041106E-03  (-0.4931098E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0174538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7313
  0.7313  0.7313

  free energy =  -0.179953681182E+04  energy without entropy=  -0.179953681182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2289: real time      0.2307
  RMM-DIIS:  cpu time      0.8586: real time      0.8646
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2157: real time      1.2243

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.3958779E-04  (-0.6276193E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0174538 magnetization 

  free energy =  -0.179953685141E+04  energy without entropy=  -0.179953685141E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0512
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5792: real time      0.5826
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1799.53685141 eV

  energy  without entropy=    -1799.53685141  energy(sigma->0) =    -1799.53685141
 
 d Force = 0.7579239E-02[-0.553E-01, 0.705E-01]  d Energy = 0.7818881E-02-0.240E-03
 d Force = 0.8379484E+00[ 0.523E+00, 0.115E+01]  d Ewald  = 0.8380039E+00-0.555E-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     3.577393    1.068704
  FORCE total and by dimension   18.510505    3.418765
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.536851  see above
  kinetic energy EKIN   =        13.328031
  kin. lattice  EKIN_LAT=         0.000000  (temperature  344.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.208821 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1898: real time      0.2003
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135956.41 KBytes
  max/ min on nodes  :       7008.27       4327.20

    ORTHCH:  cpu time      0.2233: real time      0.2247
     LOOP+:  cpu time      8.5275: real time      8.5984


--------------------------------------- Iteration    368(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7713: real time      2.7904
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.8960: real time      2.9159

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.3845157E-02  (-0.2782753E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0157126 magnetization 

  free energy =  -0.179953296666E+04  energy without entropy=  -0.179953296666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      1.0160: real time      1.0232
    ORTHCH:  cpu time      0.0550: real time      0.0554
       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      1.4262: real time      1.4360

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2359484E-02  (-0.2479967E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0144682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5678
  0.5678

  free energy =  -0.179953532615E+04  energy without entropy=  -0.179953532615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2270: real time      0.2291
  RMM-DIIS:  cpu time      1.2164: real time      1.2244
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6217: real time      1.6338

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.5904495E-03  (-0.5877494E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0135212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6725
  0.6725  0.6725

  free energy =  -0.179953591660E+04  energy without entropy=  -0.179953591660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2271: real time      0.2284
  RMM-DIIS:  cpu time      0.8918: real time      0.8978
    ORTHCH:  cpu time      0.0724: real time      0.0728
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2627: real time      1.2709

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.3381720E-04  (-0.6715598E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0135212 magnetization 

  free energy =  -0.179953595041E+04  energy without entropy=  -0.179953595041E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5951: real time      0.5985
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1799.53595041 eV

  energy  without entropy=    -1799.53595041  energy(sigma->0) =    -1799.53595041
 
 d Force =-0.1214627E-02[-0.644E-01, 0.620E-01]  d Energy =-0.9009937E-03-0.314E-03
 d Force = 0.9185642E+00[ 0.594E+00, 0.124E+01]  d Ewald  = 0.9186887E+00-0.124E-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     3.624632    1.069045
  FORCE total and by dimension   18.516401    3.368728
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.535950  see above
  kinetic energy EKIN   =        13.326659
  kin. lattice  EKIN_LAT=         0.000000  (temperature  344.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.209292 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1884: real time      0.1995
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135959.48 KBytes
  max/ min on nodes  :       7010.69       4328.36

    ORTHCH:  cpu time      0.2236: real time      0.2248
     LOOP+:  cpu time      8.5590: real time      8.6307


--------------------------------------- Iteration    369(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.7732: real time      2.7921
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8971: real time      2.9168

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1479152E-01  (-0.3204216E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0090679 magnetization 

  free energy =  -0.179952112508E+04  energy without entropy=  -0.179952112508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.0186: real time      1.0252
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4266: real time      1.4356

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2250209E-02  (-0.2360459E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0115137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5128
  0.5128

  free energy =  -0.179952337529E+04  energy without entropy=  -0.179952337529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2281: real time      0.2294
  RMM-DIIS:  cpu time      1.2171: real time      1.2260
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6227: real time      1.6342

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.5580956E-03  (-0.5536185E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0131343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7299
  0.7299  0.7299

  free energy =  -0.179952393338E+04  energy without entropy=  -0.179952393338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2673: real time      0.2689
  RMM-DIIS:  cpu time      0.9037: real time      0.9099
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2985: real time      1.3070

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.3840650E-04  (-0.6527336E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0131343 magnetization 

  free energy =  -0.179952397179E+04  energy without entropy=  -0.179952397179E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5799: real time      0.5832
    FORCOR:  cpu time      0.1009: 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  =     -1799.52397179 eV

  energy  without entropy=    -1799.52397179  energy(sigma->0) =    -1799.52397179
 
 d Force =-0.1241531E-01[-0.765E-01, 0.516E-01]  d Energy =-0.1197863E-01-0.437E-03
 d Force = 0.9869226E+00[ 0.652E+00, 0.132E+01]  d Ewald  = 0.9871209E+00-0.198E-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     3.582595    1.067885
  FORCE total and by dimension   18.496314    3.314693
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.523972  see above
  kinetic energy EKIN   =        13.314026
  kin. lattice  EKIN_LAT=         0.000000  (temperature  344.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.209945 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1894: real time      0.2007
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135954.80 KBytes
  max/ min on nodes  :       7008.70       4326.91

    ORTHCH:  cpu time      0.2236: real time      0.2248
     LOOP+:  cpu time      8.5807: real time      8.6507


--------------------------------------- Iteration    370(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      4.6929: real time      4.7187
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.8168: real time      4.8434

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2958148E-01  (-0.3259458E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0113078 magnetization 

  free energy =  -0.179949435191E+04  energy without entropy=  -0.179949435191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0809: real time      0.0815
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2245: real time      0.2259
  RMM-DIIS:  cpu time      1.0786: real time      1.0857
    ORTHCH:  cpu time      0.0552: real time      0.0555
       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      1.5050: real time      1.5148

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2175559E-02  (-0.2337488E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0109741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7108
  0.7108

  free energy =  -0.179949652747E+04  energy without entropy=  -0.179949652747E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      1.2117: real time      1.2204
    ORTHCH:  cpu time      0.0579: real time      0.0587
       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      1.6208: real time      1.6325

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5345307E-03  (-0.5231035E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0107632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8382
  0.8382  0.8382

  free energy =  -0.179949706200E+04  energy without entropy=  -0.179949706200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2274: real time      0.2287
  RMM-DIIS:  cpu time      0.8765: real time      0.8828
    ORTHCH:  cpu time      0.0556: real time      0.0558
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2319: real time      1.2404

 eigenvalue-minimisations  :  1254
 total energy-change (2. order) :-0.3638380E-04  (-0.6540475E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0107632 magnetization 

  free energy =  -0.179949709838E+04  energy without entropy=  -0.179949709838E+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      0.5810: real time      0.5842
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0500: 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  =     -1799.49709838 eV

  energy  without entropy=    -1799.49709838  energy(sigma->0) =    -1799.49709838
 
 d Force =-0.2721384E-01[-0.923E-01, 0.379E-01]  d Energy =-0.2687341E-01-0.340E-03
 d Force = 0.1037218E+01[ 0.692E+00, 0.138E+01]  d Ewald  = 0.1037470E+01-0.251E-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     3.499323    1.065779
  FORCE total and by dimension   18.459840    3.262295
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.497098  see above
  kinetic energy EKIN   =        13.286560
  kin. lattice  EKIN_LAT=         0.000000  (temperature  343.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.210538 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   343.657
 mean temperature <T/S>/<1/S>  :   343.657

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.986
    WAVPRE:  cpu time      0.1928: real time      0.2425
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135958.44 KBytes
  max/ min on nodes  :       7011.08       4327.67

    ORTHCH:  cpu time      0.2227: real time      0.2240
     LOOP+:  cpu time     10.5151: real time     10.6361


--------------------------------------- Iteration    371(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7827: real time      2.8013
       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      2.9061: real time      2.9256

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.4828627E-01  (-0.2166154E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0090428 magnetization 

  free energy =  -0.179944877573E+04  energy without entropy=  -0.179944877573E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0654
    SETDIJ:  cpu time      0.0111: real time      0.0113
    EDDIAG:  cpu time      0.2304: real time      0.2317
  RMM-DIIS:  cpu time      1.0718: real time      1.0786
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4824: real time      1.4961

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1865214E-02  (-0.1950002E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0108378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7540
  0.7540

  free energy =  -0.179945064094E+04  energy without entropy=  -0.179945064094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0859: real time      0.0865
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2304: real time      0.2320
  RMM-DIIS:  cpu time      1.2069: real time      1.2149
    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      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6434: real time      1.6542

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3967934E-03  (-0.3960247E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0117174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8180
  0.8180  0.8180

  free energy =  -0.179945103774E+04  energy without entropy=  -0.179945103774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      0.8367: real time      0.8432
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1926: real time      1.2012

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.3782684E-04  (-0.5169645E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0117174 magnetization 

  free energy =  -0.179945107556E+04  energy without entropy=  -0.179945107556E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0511
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5804: real time      0.5838
    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  =     -1799.45107556 eV

  energy  without entropy=    -1799.45107556  energy(sigma->0) =    -1799.45107556
 
 d Force =-0.4637660E-01[-0.113E+00, 0.200E-01]  d Energy =-0.4602282E-01-0.354E-03
 d Force = 0.1065834E+01[ 0.710E+00, 0.142E+01]  d Ewald  = 0.1066125E+01-0.291E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.804656    1.063600
  FORCE total and by dimension   18.422099    3.200859
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.451076  see above
  kinetic energy EKIN   =        13.239941
  kin. lattice  EKIN_LAT=         0.000000  (temperature  342.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.211134 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.984
    WAVPRE:  cpu time      0.2016: real time      0.2215
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135955.69 KBytes
  max/ min on nodes  :       7013.50       4324.18

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.5755: real time      8.6584


--------------------------------------- Iteration    372(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8202: real time      2.8393
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9441: real time      2.9641

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.7182667E-01  (-0.1978751E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0120685 magnetization 

  free energy =  -0.179937921107E+04  energy without entropy=  -0.179937921107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0809: real time      0.0815
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      1.1175: real time      1.1254
    ORTHCH:  cpu time      0.0549: real time      0.0552
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5474: real time      1.5579

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1835148E-02  (-0.1892558E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0116581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7036
  0.7036

  free energy =  -0.179938104622E+04  energy without entropy=  -0.179938104622E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0582
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2289: real time      0.2302
  RMM-DIIS:  cpu time      1.2106: real time      1.2187
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6175: real time      1.6279

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.3824801E-03  (-0.3817037E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0114230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6099
  0.6099  0.6099

  free energy =  -0.179938142870E+04  energy without entropy=  -0.179938142870E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2341: real time      0.2355
  RMM-DIIS:  cpu time      0.8309: real time      0.8366
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      1.1963: real time      1.2042

 eigenvalue-minimisations  :  1179
 total energy-change (2. order) :-0.3955515E-04  (-0.4865277E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0114230 magnetization 

  free energy =  -0.179938146825E+04  energy without entropy=  -0.179938146825E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0800: real time      0.0803
    FORLOC:  cpu time      0.0410: real time      0.0411
    FORNL :  cpu time      0.5806: real time      0.5843
    FORCOR:  cpu time      0.1015: real time      0.1048
    FORHAR:  cpu time      0.0864: real time      0.1194
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.38146825 eV

  energy  without entropy=    -1799.38146825  energy(sigma->0) =    -1799.38146825
 
 d Force =-0.7001213E-01[-0.138E+00,-0.241E-02]  d Energy =-0.6960731E-01-0.405E-03
 d Force = 0.1072928E+01[ 0.708E+00, 0.144E+01]  d Ewald  = 0.1073224E+01-0.297E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0825: 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     4.102753    1.062986
  FORCE total and by dimension   18.411452    3.147433
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.381468  see above
  kinetic energy EKIN   =        13.169755
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.211713 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.984
    WAVPRE:  cpu time      0.1837: real time      0.2273
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135953.69 KBytes
  max/ min on nodes  :       7011.84       4320.78

    ORTHCH:  cpu time      0.2242: real time      0.2254
     LOOP+:  cpu time      8.7134: real time      8.8525


--------------------------------------- Iteration    373(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time      2.8655: real time      2.8850
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9903: real time      3.0107

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.9933009E-01  (-0.2075595E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0112782 magnetization 

  free energy =  -0.179928209860E+04  energy without entropy=  -0.179928209860E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0587
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2292: real time      0.2305
  RMM-DIIS:  cpu time      1.0186: real time      1.0252
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0509: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4260: real time      1.4353

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2162876E-02  (-0.2221307E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0133546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5189
  0.5189

  free energy =  -0.179928426148E+04  energy without entropy=  -0.179928426148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2267: real time      0.2280
  RMM-DIIS:  cpu time      1.2127: real time      1.2212
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6180: real time      1.6289

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.5193426E-03  (-0.5178213E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0147120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5890
  0.5890  0.5890

  free energy =  -0.179928478082E+04  energy without entropy=  -0.179928478082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2722: real time      0.2737
  RMM-DIIS:  cpu time      0.8774: real time      0.8839
    ORTHCH:  cpu time      0.0539: real time      0.0542
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.2762: real time      1.2850

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.4220272E-04  (-0.5699439E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0147120 magnetization 

  free energy =  -0.179928482302E+04  energy without entropy=  -0.179928482302E+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      0.6241: real time      0.6276
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1799.28482302 eV

  energy  without entropy=    -1799.28482302  energy(sigma->0) =    -1799.28482302
 
 d Force =-0.9723501E-01[-0.166E+00,-0.286E-01]  d Energy =-0.9664523E-01-0.590E-03
 d Force = 0.1062407E+01[ 0.692E+00, 0.143E+01]  d Ewald  = 0.1062690E+01-0.283E-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     4.378896    1.065117
  FORCE total and by dimension   18.448362    3.266962
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.284823  see above
  kinetic energy EKIN   =        13.072469
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.212354 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.987
    WAVPRE:  cpu time      0.1897: real time      0.2008
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135954.61 KBytes
  max/ min on nodes  :       7012.12       4319.31

    ORTHCH:  cpu time      0.2211: real time      0.2224
     LOOP+:  cpu time      8.6909: real time      8.7621


--------------------------------------- Iteration    374(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7295: real time      2.7498
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8530: real time      2.8742

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1280681E+00  (-0.3204181E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0178728 magnetization 

  free energy =  -0.179915671271E+04  energy without entropy=  -0.179915671271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0618
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2337: real time      0.2351
  RMM-DIIS:  cpu time      1.0174: real time      1.0244
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4325: real time      1.4429

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2179461E-02  (-0.2277808E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0168815 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4730
  0.4730

  free energy =  -0.179915889218E+04  energy without entropy=  -0.179915889218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2267: real time      0.2281
  RMM-DIIS:  cpu time      1.2157: real time      1.2242
    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      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6223: real time      1.6334

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4780321E-03  (-0.4753739E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0162917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7602
  0.7602  0.7602

  free energy =  -0.179915937021E+04  energy without entropy=  -0.179915937021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2270: real time      0.2285
  RMM-DIIS:  cpu time      0.8837: real time      0.8901
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2389: real time      1.2475

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.2706505E-04  (-0.6338537E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0162917 magnetization 

  free energy =  -0.179915939727E+04  energy without entropy=  -0.179915939727E+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      0.6283: real time      0.6317
    FORCOR:  cpu time      0.1007: real time      0.1041
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.15939727 eV

  energy  without entropy=    -1799.15939727  energy(sigma->0) =    -1799.15939727
 
 d Force =-0.1259766E+00[-0.195E+00,-0.573E-01]  d Energy =-0.1254258E+00-0.551E-03
 d Force = 0.1042063E+01[ 0.668E+00, 0.142E+01]  d Ewald  = 0.1042296E+01-0.233E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.1038


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.622382    1.070971
  FORCE total and by dimension   18.549758    3.456551
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.159397  see above
  kinetic energy EKIN   =        12.946602
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.212796 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.1848: real time      0.2234
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135961.70 KBytes
  max/ min on nodes  :       7009.71       4318.95

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      8.5266: real time      8.6576


--------------------------------------- Iteration    375(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7670: real time      2.7865
       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      2.8922: real time      2.9126

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1554623E+00  (-0.3317998E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0186315 magnetization 

  free energy =  -0.179900390790E+04  energy without entropy=  -0.179900390789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0612
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2277: real time      0.2292
  RMM-DIIS:  cpu time      1.0272: real time      1.0339
    ORTHCH:  cpu time      0.0947: real time      0.0950
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0593: real time      0.0595
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4849: real time      1.4949

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2174997E-02  (-0.2269972E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0205187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4983
  0.4983

  free energy =  -0.179900608289E+04  energy without entropy=  -0.179900608289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2452: real time      0.2466
  RMM-DIIS:  cpu time      1.1957: real time      1.2040
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6204: real time      1.6313

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4329758E-03  (-0.4331421E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0217264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7955
  0.7955  0.7955

  free energy =  -0.179900651587E+04  energy without entropy=  -0.179900651586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      0.8999: real time      0.9060
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2587: real time      1.2670

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.3107804E-04  (-0.6254199E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0217264 magnetization 

  free energy =  -0.179900654695E+04  energy without entropy=  -0.179900654694E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0499
    FORLOC:  cpu time      0.0388: real time      0.0393
    FORNL :  cpu time      0.5779: real time      0.5811
    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  =     -1799.00654695 eV

  energy  without entropy=    -1799.00654694  energy(sigma->0) =    -1799.00654694
 
 d Force =-0.1532926E+00[-0.221E+00,-0.853E-01]  d Energy =-0.1528503E+00-0.442E-03
 d Force = 0.1022478E+01[ 0.649E+00, 0.140E+01]  d Ewald  = 0.1022651E+01-0.173E-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     4.813901    1.080630
  FORCE total and by dimension   18.717062    3.615328
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.006547  see above
  kinetic energy EKIN   =        12.793591
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.212956 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1895: real time      0.2001
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135961.65 KBytes
  max/ min on nodes  :       7009.38       4319.38

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      8.5903: real time      8.6620


--------------------------------------- Iteration    376(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      2.7088: real time      2.7275
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8329: real time      2.8523

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1787439E+00  (-0.2356673E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0272998 magnetization 

  free energy =  -0.179882777193E+04  energy without entropy=  -0.179882777188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0105: real time      0.0106
    EDDIAG:  cpu time      0.2311: real time      0.2332
  RMM-DIIS:  cpu time      1.0479: real time      1.0548
    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      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4594: real time      1.4696

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2270919E-02  (-0.2337048E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0264371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6161
  0.6161

  free energy =  -0.179883004285E+04  energy without entropy=  -0.179883004279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      1.2157: real time      1.2244
    ORTHCH:  cpu time      0.0549: real time      0.0552
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6247: real time      1.6358

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.5365100E-03  (-0.5374251E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0259993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7370
  0.7370  0.7370

  free energy =  -0.179883057936E+04  energy without entropy=  -0.179883057930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      0.8629: real time      0.8693
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2193: real time      1.2281

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.4055644E-04  (-0.6015837E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0259993 magnetization 

  free energy =  -0.179883061991E+04  energy without entropy=  -0.179883061986E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5818: real time      0.5852
    FORCOR:  cpu time      0.1008: real time      0.1011
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.83061991 eV

  energy  without entropy=    -1798.83061986  energy(sigma->0) =    -1798.83061989
 
 d Force =-0.1762664E+00[-0.243E+00,-0.110E+00]  d Energy =-0.1759270E+00-0.339E-03
 d Force = 0.1016031E+01[ 0.647E+00, 0.139E+01]  d Ewald  = 0.1016147E+01-0.116E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: 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     4.937695    1.093499
  FORCE total and by dimension   18.939965    3.833916
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.830620  see above
  kinetic energy EKIN   =        12.617768
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.212852 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1841: real time      0.2094
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135955.37 KBytes
  max/ min on nodes  :       7011.75       4318.91

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      8.4698: real time      8.5611


--------------------------------------- Iteration    377(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8455: real time      2.8648
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0580: real time      0.0582
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9787: real time      2.9987

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1948217E+00  (-0.2866654E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0326911 magnetization 

  free energy =  -0.179863575770E+04  energy without entropy=  -0.179863575734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0897: real time      0.0903
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2232: real time      0.2245
  RMM-DIIS:  cpu time      1.0151: real time      1.0219
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0512: real time      0.0520
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4498: real time      1.4595

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2274813E-02  (-0.2361771E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0331782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7823
  0.7823

  free energy =  -0.179863803251E+04  energy without entropy=  -0.179863803215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2240: real time      0.2279
  RMM-DIIS:  cpu time      1.2139: real time      1.2223
    ORTHCH:  cpu time      0.0564: 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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6172: real time      1.6303

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.5413530E-03  (-0.5356348E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0334651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7750
  0.7750  0.7750

  free energy =  -0.179863857386E+04  energy without entropy=  -0.179863857352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2264: real time      0.2277
  RMM-DIIS:  cpu time      0.8741: real time      0.8802
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2283: real time      1.2364

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) :-0.5023125E-04  (-0.6296794E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0334651 magnetization 

  free energy =  -0.179863862410E+04  energy without entropy=  -0.179863862377E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5780: real time      0.5814
    FORCOR:  cpu time      0.1006: real time      0.1009
    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  =     -1798.63862410 eV

  energy  without entropy=    -1798.63862377  energy(sigma->0) =    -1798.63862393
 
 d Force =-0.1923578E+00[-0.257E+00,-0.128E+00]  d Energy =-0.1919958E+00-0.362E-03
 d Force = 0.1034689E+01[ 0.673E+00, 0.140E+01]  d Ewald  = 0.1034754E+01-0.651E-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     4.981330    1.108287
  FORCE total and by dimension   19.196099    4.220974
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.638624  see above
  kinetic energy EKIN   =        12.425968
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.212656 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.005
    WAVPRE:  cpu time      0.1895: real time      0.2007
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135954.68 KBytes
  max/ min on nodes  :       7011.48       4320.55

    ORTHCH:  cpu time      0.2233: real time      0.2245
     LOOP+:  cpu time      8.6099: real time      8.6829


--------------------------------------- Iteration    378(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7135: real time      2.7321
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8374: real time      2.8568

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2018164E+00  (-0.2897770E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0418040 magnetization 

  free energy =  -0.179843675749E+04  energy without entropy=  -0.179843675589E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0652
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      1.0402: real time      1.0476
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4495: real time      1.4648

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2079915E-02  (-0.2157154E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0403868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7166
  0.7166

  free energy =  -0.179843883741E+04  energy without entropy=  -0.179843883569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2264: real time      0.2279
  RMM-DIIS:  cpu time      1.2030: real time      1.2125
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6086: real time      1.6207

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4450892E-03  (-0.4443055E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0396872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6317
  0.6317  0.6317

  free energy =  -0.179843928250E+04  energy without entropy=  -0.179843928087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2258: real time      0.2275
  RMM-DIIS:  cpu time      0.8658: real time      0.8721
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2199: real time      1.2288

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.4764662E-04  (-0.5805628E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0396872 magnetization 

  free energy =  -0.179843933014E+04  energy without entropy=  -0.179843932855E+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      0.5863: real time      0.5895
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1798.43933014 eV

  energy  without entropy=    -1798.43932855  energy(sigma->0) =    -1798.43932935
 
 d Force =-0.1996340E+00[-0.262E+00,-0.137E+00]  d Energy =-0.1992940E+00-0.340E-03
 d Force = 0.1088331E+01[ 0.737E+00, 0.144E+01]  d Ewald  = 0.1088359E+01-0.289E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0741: real time      0.0744


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.941394    1.123547
  FORCE total and by dimension   19.460407    4.499771
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.439330  see above
  kinetic energy EKIN   =        12.226947
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.212383 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.1870: real time      0.2053
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135947.35 KBytes
  max/ min on nodes  :       7010.83       4321.92

    ORTHCH:  cpu time      0.2660: real time      0.2673
     LOOP+:  cpu time      8.4977: real time      8.5822


--------------------------------------- Iteration    379(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0722: real time      0.0727
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8164: real time      2.8354
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9547: real time      2.9746

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1986598E+00  (-0.2302600E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0469793 magnetization 

  free energy =  -0.179824062266E+04  energy without entropy=  -0.179824061694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0882: real time      0.0888
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2292: real time      0.2305
  RMM-DIIS:  cpu time      1.0201: real time      1.0270
    ORTHCH:  cpu time      0.0562: real time      0.0565
       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      1.4586: real time      1.4680

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1683071E-02  (-0.1723848E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0480206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4982
  0.4982

  free energy =  -0.179824230573E+04  energy without entropy=  -0.179824229990E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2312: real time      0.2330
  RMM-DIIS:  cpu time      1.1993: real time      1.2233
    ORTHCH:  cpu time      0.0555: real time      0.0559
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6096: real time      1.6365

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3507823E-03  (-0.3537982E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0487444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6368
  0.6368  0.6368

  free energy =  -0.179824265651E+04  energy without entropy=  -0.179824265076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      0.8859: real time      0.8926
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2437: real time      1.2526

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.3151490E-04  (-0.4588687E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0487444 magnetization 

  free energy =  -0.179824268803E+04  energy without entropy=  -0.179824268237E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.6504: real time      0.6540
    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  =     -1798.24268803 eV

  energy  without entropy=    -1798.24268237  energy(sigma->0) =    -1798.24268520
 
 d Force =-0.1970096E+00[-0.257E+00,-0.137E+00]  d Energy =-0.1966421E+00-0.367E-03
 d Force = 0.1183187E+01[ 0.844E+00, 0.152E+01]  d Ewald  = 0.1183208E+01-0.218E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0753


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.810368    1.137715
  FORCE total and by dimension   19.705797    4.649212
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.242688  see above
  kinetic energy EKIN   =        12.030541
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.212147 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.008
    WAVPRE:  cpu time      0.1860: real time      0.2328
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135944.77 KBytes
  max/ min on nodes  :       7008.39       4319.66

    ORTHCH:  cpu time      0.2667: real time      0.2682
     LOOP+:  cpu time      8.7111: real time      8.8324


--------------------------------------- Iteration    380(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7860: real time      2.8055
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9083: real time      2.9287

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1861507E+00  (-0.2047135E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0586499 magnetization 

  free energy =  -0.179805650582E+04  energy without entropy=  -0.179805649014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2346: real time      0.2362
  RMM-DIIS:  cpu time      1.0184: real time      1.0258
    ORTHCH:  cpu time      0.0552: real time      0.0554
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4340: real time      1.4441

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1576616E-02  (-0.1669197E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0570620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5561
  0.5561

  free energy =  -0.179805808244E+04  energy without entropy=  -0.179805806510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2326: real time      0.2340
  RMM-DIIS:  cpu time      1.2466: real time      1.2578
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6585: real time      1.6722

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3498612E-03  (-0.3555334E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0560771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8522
  0.8522  0.8522

  free energy =  -0.179805843230E+04  energy without entropy=  -0.179805841564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2303: real time      0.2327
  RMM-DIIS:  cpu time      0.9073: real time      0.9135
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2654: real time      1.2750

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.1764773E-04  (-0.4810547E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0560771 magnetization 

  free energy =  -0.179805844995E+04  energy without entropy=  -0.179805843378E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0504
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5810: real time      0.5843
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.05844995 eV

  energy  without entropy=    -1798.05843378  energy(sigma->0) =    -1798.05844186
 
 d Force =-0.1845297E+00[-0.242E+00,-0.127E+00]  d Energy =-0.1842381E+00-0.292E-03
 d Force = 0.1321300E+01[ 0.993E+00, 0.165E+01]  d Ewald  = 0.1321326E+01-0.258E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: 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     4.666643    1.149538
  FORCE total and by dimension   19.910579    4.656473
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.058450  see above
  kinetic energy EKIN   =        11.846543
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.211907 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   326.969
 mean temperature <T/S>/<1/S>  :   326.969

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.007
    WAVPRE:  cpu time      0.1928: real time      0.2366
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135934.38 KBytes
  max/ min on nodes  :       7006.86       4316.28

    ORTHCH:  cpu time      0.2236: real time      0.2248
     LOOP+:  cpu time      8.6071: real time      8.7236


--------------------------------------- Iteration    381(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.6502: real time      2.6681
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.7747: real time      2.7935

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.1653148E+00  (-0.2129114E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0649504 magnetization 

  free energy =  -0.179789311755E+04  energy without entropy=  -0.179789308063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.0202: real time      1.0272
    ORTHCH:  cpu time      0.0558: real time      0.0560
       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      1.4305: real time      1.4407

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1768710E-02  (-0.1872086E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0658153 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6716
  0.6716

  free energy =  -0.179789488626E+04  energy without entropy=  -0.179789484819E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2323: real time      0.2337
  RMM-DIIS:  cpu time      1.2238: real time      1.2332
    ORTHCH:  cpu time      0.0567: 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      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6367: real time      1.6484

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4467713E-03  (-0.4521801E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0662503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8237
  0.8237  0.8237

  free energy =  -0.179789533303E+04  energy without entropy=  -0.179789529551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2269: real time      0.2283
  RMM-DIIS:  cpu time      0.8612: real time      0.8676
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2164: real time      1.2250

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.3469991E-04  (-0.5695004E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0662503 magnetization 

  free energy =  -0.179789536773E+04  energy without entropy=  -0.179789533017E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0502
    FORLOC:  cpu time      0.0496: real time      0.0497
    FORNL :  cpu time      0.6329: real time      0.6367
    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  =     -1797.89536773 eV

  energy  without entropy=    -1797.89533017  energy(sigma->0) =    -1797.89534895
 
 d Force =-0.1633977E+00[-0.219E+00,-0.108E+00]  d Energy =-0.1630822E+00-0.315E-03
 d Force = 0.1499806E+01[ 0.118E+01, 0.182E+01]  d Ewald  = 0.1499851E+01-0.449E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: 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     4.534220    1.158419
  FORCE total and by dimension   20.064411    4.521457
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.895368  see above
  kinetic energy EKIN   =        11.683572
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.211796 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.1881: real time      0.2018
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135931.53 KBytes
  max/ min on nodes  :       7005.97       4316.33

    ORTHCH:  cpu time      0.2213: real time      0.2227
     LOOP+:  cpu time      8.4551: real time      8.5302


--------------------------------------- Iteration    382(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7837: real time      2.8047
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9165: real time      2.9384

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.1370573E+00  (-0.2278073E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0759160 magnetization 

  free energy =  -0.179775827573E+04  energy without entropy=  -0.179775820175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0612
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2272: real time      0.2287
  RMM-DIIS:  cpu time      1.0761: real time      1.0835
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4848: real time      1.4962

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1642627E-02  (-0.1684440E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0745712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7008
  0.7008

  free energy =  -0.179775991836E+04  energy without entropy=  -0.179775984360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      1.2206: real time      1.2292
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6277: real time      1.6387

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4177072E-03  (-0.4211308E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0737029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6630
  0.6630  0.6630

  free energy =  -0.179776033606E+04  energy without entropy=  -0.179776026219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2260: real time      0.2275
  RMM-DIIS:  cpu time      0.8470: real time      0.8863
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2021: real time      1.2437

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.3355395E-04  (-0.4385982E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0737029 magnetization 

  free energy =  -0.179776036962E+04  energy without entropy=  -0.179776029575E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0498
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5803: real time      0.5836
    FORCOR:  cpu time      0.1007: 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  =     -1797.76036962 eV

  energy  without entropy=    -1797.76029575  energy(sigma->0) =    -1797.76033268
 
 d Force =-0.1352678E+00[-0.189E+00,-0.816E-01]  d Energy =-0.1349981E+00-0.270E-03
 d Force = 0.1712018E+01[ 0.140E+01, 0.202E+01]  d Ewald  = 0.1712087E+01-0.685E-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     4.802387    1.163796
  FORCE total and by dimension   20.157546    4.252697
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.760370  see above
  kinetic energy EKIN   =        11.548592
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.211777 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1876: real time      0.2036
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135926.34 KBytes
  max/ min on nodes  :       7006.03       4314.76

    ORTHCH:  cpu time      0.2222: real time      0.2236
     LOOP+:  cpu time      8.5645: real time      8.6766


--------------------------------------- Iteration    383(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8105: real time      2.8304
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9335: real time      2.9542

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1040261E+00  (-0.2766827E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0819182 magnetization 

  free energy =  -0.179765630995E+04  energy without entropy=  -0.179765618497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      1.0178: real time      1.0247
    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      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4293: real time      1.4386

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1617191E-02  (-0.1674351E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0832148 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6849
  0.6849

  free energy =  -0.179765792714E+04  energy without entropy=  -0.179765780052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.2206: real time      1.2299
    ORTHCH:  cpu time      0.0569: real time      0.0572
       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      1.6308: real time      1.6426

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.3812558E-03  (-0.3803319E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0839209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6310
  0.6310  0.6310

  free energy =  -0.179765830840E+04  energy without entropy=  -0.179765818202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      0.8383: real time      0.8442
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1952: real time      1.2034

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.3357502E-04  (-0.4383084E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0839209 magnetization 

  free energy =  -0.179765834197E+04  energy without entropy=  -0.179765821512E+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      0.5790: real time      0.5825
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.65834197 eV

  energy  without entropy=    -1797.65821512  energy(sigma->0) =    -1797.65827854
 
 d Force =-0.1023261E+00[-0.155E+00,-0.495E-01]  d Energy =-0.1020276E+00-0.298E-03
 d Force = 0.1947361E+01[ 0.165E+01, 0.225E+01]  d Ewald  = 0.1947451E+01-0.901E-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     5.050827    1.165962
  FORCE total and by dimension   20.195055    4.364706
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.658342  see above
  kinetic energy EKIN   =        11.446419
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.211923 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1844: real time      0.2256
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135926.32 KBytes
  max/ min on nodes  :       7005.54       4312.76

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      8.5209: real time      8.6210


--------------------------------------- Iteration    384(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.9733: real time      2.9933
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0989: real time      3.1197

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.6828653E-01  (-0.2034607E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0939591 magnetization 

  free energy =  -0.179759002187E+04  energy without entropy=  -0.179758982861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0828: real time      0.0833
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.0137: real time      1.0215
    ORTHCH:  cpu time      0.0563: real time      0.0566
       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      1.4476: real time      1.4581

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1397548E-02  (-0.1452594E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0922972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5749
  0.5749

  free energy =  -0.179759141942E+04  energy without entropy=  -0.179759122056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      1.2107: real time      1.2193
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6184: real time      1.6296

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.3233131E-03  (-0.3268919E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0910437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6738
  0.6738  0.6738

  free energy =  -0.179759174273E+04  energy without entropy=  -0.179759154578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      0.8000: real time      0.8057
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1585: real time      1.1665

 eigenvalue-minimisations  :  1140
 total energy-change (2. order) :-0.2348462E-04  (-0.3946540E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0910437 magnetization 

  free energy =  -0.179759176621E+04  energy without entropy=  -0.179759156729E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0386: real time      0.0392
    FORNL :  cpu time      0.5801: real time      0.5835
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.59176621 eV

  energy  without entropy=    -1797.59156729  energy(sigma->0) =    -1797.59166675
 
 d Force =-0.6683820E-01[-0.119E+00,-0.145E-01]  d Energy =-0.6657576E-01-0.262E-03
 d Force = 0.2193256E+01[ 0.189E+01, 0.249E+01]  d Ewald  = 0.2193369E+01-0.113E-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     5.211435    1.165048
  FORCE total and by dimension   20.179215    4.482723
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.591766  see above
  kinetic energy EKIN   =        11.379596
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.212170 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1815: real time      0.2487
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135929.51 KBytes
  max/ min on nodes  :       7006.19       4311.07

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      8.6535: real time      8.7828


--------------------------------------- Iteration    385(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7930: real time      2.8131
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9171: real time      2.9380

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.3237562E-01  (-0.1536420E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0971745 magnetization 

  free energy =  -0.179755936711E+04  energy without entropy=  -0.179755908599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0665
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      1.0199: real time      1.0268
    ORTHCH:  cpu time      0.0558: real time      0.0561
       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      1.4322: real time      1.4462

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1437985E-02  (-0.1506522E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0995941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5642
  0.5642

  free energy =  -0.179756080509E+04  energy without entropy=  -0.179756052887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      1.2134: real time      1.2228
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6201: real time      1.6319

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.3954682E-03  (-0.4002407E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1012197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7485
  0.7485  0.7485

  free energy =  -0.179756120056E+04  energy without entropy=  -0.179756091906E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      0.8073: real time      0.8131
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1654: real time      1.1733

 eigenvalue-minimisations  :  1145
 total energy-change (2. order) :-0.2122181E-04  (-0.4219732E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1012197 magnetization 

  free energy =  -0.179756122178E+04  energy without entropy=  -0.179756094142E+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      0.6339: real time      0.6374
    FORCOR:  cpu time      0.1007: real time      0.1010
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.56122178 eV

  energy  without entropy=    -1797.56094142  energy(sigma->0) =    -1797.56108160
 
 d Force =-0.3074264E-01[-0.831E-01, 0.216E-01]  d Energy =-0.3054443E-01-0.198E-03
 d Force = 0.2435529E+01[ 0.214E+01, 0.273E+01]  d Ewald  = 0.2435643E+01-0.114E-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     5.274131    1.161289
  FORCE total and by dimension   20.114118    4.501893
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.561222  see above
  kinetic energy EKIN   =        11.348741
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.212481 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1890: real time      0.2018
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135931.97 KBytes
  max/ min on nodes  :       7007.16       4310.67

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.5246: real time      8.6048


--------------------------------------- Iteration    386(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7770: real time      2.8277
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9007: real time      2.9522

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2331576E-02  (-0.2185757E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1094915 magnetization 

  free energy =  -0.179756353214E+04  energy without entropy=  -0.179756315674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0892: real time      0.0898
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2256: real time      0.2270
  RMM-DIIS:  cpu time      1.0174: real time      1.0242
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4536: real time      1.4629

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1467495E-02  (-0.1537496E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1083830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6208
  0.6208

  free energy =  -0.179756499963E+04  energy without entropy=  -0.179756461234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2275: real time      0.2288
  RMM-DIIS:  cpu time      1.2518: real time      1.2603
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6594: real time      1.6703

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3558723E-03  (-0.3586462E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1072871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7722
  0.7722  0.7722

  free energy =  -0.179756535550E+04  energy without entropy=  -0.179756497432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      0.8562: real time      0.8628
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2106: real time      1.2193

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) :-0.2211558E-04  (-0.4363486E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1072871 magnetization 

  free energy =  -0.179756537762E+04  energy without entropy=  -0.179756498753E+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      0.6070: real time      0.6158
    FORCOR:  cpu time      0.1063: real time      0.1067
    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  =     -1797.56537762 eV

  energy  without entropy=    -1797.56498753  energy(sigma->0) =    -1797.56518257
 
 d Force = 0.3960295E-02[-0.489E-01, 0.568E-01]  d Energy = 0.4155836E-02-0.196E-03
 d Force = 0.2659253E+01[ 0.236E+01, 0.296E+01]  d Ewald  = 0.2659364E+01-0.112E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.1018


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.235058    1.155030
  FORCE total and by dimension   20.005711    4.421016
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.565378  see above
  kinetic energy EKIN   =        11.352471
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.212907 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1853: real time      0.2227
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135935.49 KBytes
  max/ min on nodes  :       7005.36       4310.86

    ORTHCH:  cpu time      0.2235: real time      0.2247
     LOOP+:  cpu time      8.6179: real time      8.7608


--------------------------------------- Iteration    387(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7150: real time      2.7338
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8387: real time      2.8583

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.3380913E-01  (-0.2225229E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1127601 magnetization 

  free energy =  -0.179759916464E+04  energy without entropy=  -0.179759866719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.0181: real time      1.0250
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4302: real time      1.4396

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1469348E-02  (-0.1527666E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1150617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6602
  0.6602

  free energy =  -0.179760063399E+04  energy without entropy=  -0.179760016738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      1.2579: real time      1.2667
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6651: real time      1.6766

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3332054E-03  (-0.3342347E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1169054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6940
  0.6940  0.6940

  free energy =  -0.179760096719E+04  energy without entropy=  -0.179760046887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0583
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2857: real time      0.2873
  RMM-DIIS:  cpu time      0.8167: real time      0.8224
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2295: real time      1.2374

 eigenvalue-minimisations  :  1146
 total energy-change (2. order) :-0.2862367E-04  (-0.4045440E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1169054 magnetization 

  free energy =  -0.179760099581E+04  energy without entropy=  -0.179760051524E+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      0.5791: real time      0.5833
    FORCOR:  cpu time      0.1016: real time      0.1021
    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  =     -1797.60099581 eV

  energy  without entropy=    -1797.60051524  energy(sigma->0) =    -1797.60075553
 
 d Force = 0.3549669E-01[-0.181E-01, 0.891E-01]  d Energy = 0.3561819E-01-0.122E-03
 d Force = 0.2849833E+01[ 0.254E+01, 0.316E+01]  d Ewald  = 0.2849940E+01-0.107E-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     5.097363    1.146625
  FORCE total and by dimension   19.860130    4.244615
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.600996  see above
  kinetic energy EKIN   =        11.387639
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.213357 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1900: real time      0.2021
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135932.48 KBytes
  max/ min on nodes  :       7003.71       4311.30

    ORTHCH:  cpu time      0.2220: real time      0.2233
     LOOP+:  cpu time      8.5004: real time      8.5727


--------------------------------------- Iteration    388(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.6734: real time      2.6919
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.7992: real time      2.8185

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.6057932E-01  (-0.2387664E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1240684 magnetization 

  free energy =  -0.179766154651E+04  energy without entropy=  -0.179766092125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0625
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2318: real time      0.2332
  RMM-DIIS:  cpu time      1.0175: real time      1.0246
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4328: real time      1.4433

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1595222E-02  (-0.1648630E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1228957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6201
  0.6201

  free energy =  -0.179766314173E+04  energy without entropy=  -0.179766252107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   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      0.2322
  RMM-DIIS:  cpu time      1.2107: real time      1.2196
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6213: real time      1.6329

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3769137E-03  (-0.3775843E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1221060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5871
  0.5871  0.5871

  free energy =  -0.179766351865E+04  energy without entropy=  -0.179766289825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      0.8529: real time      0.8588
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2100: real time      1.2182

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.2983146E-04  (-0.4230783E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1221060 magnetization 

  free energy =  -0.179766354848E+04  energy without entropy=  -0.179766292630E+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      0.5817: real time      0.5853
    FORCOR:  cpu time      0.1006: real time      0.1009
    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  =     -1797.66354848 eV

  energy  without entropy=    -1797.66292630  energy(sigma->0) =    -1797.66323739
 
 d Force = 0.6242762E-01[ 0.762E-02, 0.117E+00]  d Energy = 0.6255266E-01-0.125E-03
 d Force = 0.2994029E+01[ 0.268E+01, 0.331E+01]  d Ewald  = 0.2994123E+01-0.938E-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     4.867365    1.136484
  FORCE total and by dimension   19.684479    3.983729
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.663548  see above
  kinetic energy EKIN   =        11.449658
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.213891 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1907: real time      0.2067
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135934.91 KBytes
  max/ min on nodes  :       7004.39       4310.36

    ORTHCH:  cpu time      0.2243: real time      0.2255
     LOOP+:  cpu time      8.4021: real time      8.4797


--------------------------------------- Iteration    389(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8186: real time      2.8389
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.9426: real time      2.9638

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.8179470E-01  (-0.2138304E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1248182 magnetization 

  free energy =  -0.179774531335E+04  energy without entropy=  -0.179774457334E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0618
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2865: real time      0.2880
  RMM-DIIS:  cpu time      1.0313: real time      1.0383
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4987: real time      1.5096

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1599331E-02  (-0.1672300E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1285865 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5478
  0.5478

  free energy =  -0.179774691268E+04  energy without entropy=  -0.179774617082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2283: real time      0.2296
  RMM-DIIS:  cpu time      1.2118: real time      1.2201
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6201: real time      1.6309

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3814088E-03  (-0.3846816E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1310752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6365
  0.6365  0.6365

  free energy =  -0.179774729409E+04  energy without entropy=  -0.179774653564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2671: real time      0.2688
  RMM-DIIS:  cpu time      0.8420: real time      0.8477
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2388: real time      1.2471

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.2554366E-04  (-0.4447948E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1310752 magnetization 

  free energy =  -0.179774731963E+04  energy without entropy=  -0.179774656310E+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      0.5776: real time      0.5810
    FORCOR:  cpu time      0.1015: 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  =     -1797.74731963 eV

  energy  without entropy=    -1797.74656310  energy(sigma->0) =    -1797.74694137
 
 d Force = 0.8356256E-01[ 0.274E-01, 0.140E+00]  d Energy = 0.8377115E-01-0.209E-03
 d Force = 0.3080634E+01[ 0.275E+01, 0.341E+01]  d Ewald  = 0.3080705E+01-0.709E-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     4.555160    1.125010
  FORCE total and by dimension   19.485738    3.650657
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.747320  see above
  kinetic energy EKIN   =        11.532751
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.214568 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1893: real time      0.2018
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135933.59 KBytes
  max/ min on nodes  :       7005.77       4308.16

    ORTHCH:  cpu time      0.2219: real time      0.2233
     LOOP+:  cpu time      8.6333: real time      8.7060


--------------------------------------- Iteration    390(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.9396: real time      2.9601
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0639: real time      3.0852

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.9612409E-01  (-0.2281905E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1384758 magnetization 

  free energy =  -0.179784341818E+04  energy without entropy=  -0.179784249573E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.0168: real time      1.0239
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4293: real time      1.4390

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1733823E-02  (-0.1855555E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1368419 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5904
  0.5904

  free energy =  -0.179784515200E+04  energy without entropy=  -0.179784424745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2275: real time      0.2291
  RMM-DIIS:  cpu time      1.2113: real time      1.2198
    ORTHCH:  cpu time      0.0586: real time      0.0588
       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      1.6199: real time      1.6310

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4283528E-03  (-0.4345042E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1357279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7444
  0.7444  0.7444

  free energy =  -0.179784558036E+04  energy without entropy=  -0.179784465450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2281: real time      0.2294
  RMM-DIIS:  cpu time      0.8572: real time      0.8632
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2133: real time      1.2215

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.1924350E-04  (-0.5071449E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1357279 magnetization 

  free energy =  -0.179784559960E+04  energy without entropy=  -0.179784469532E+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      0.5801: real time      0.5844
    FORCOR:  cpu time      0.1007: 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  =     -1797.84559960 eV

  energy  without entropy=    -1797.84469532  energy(sigma->0) =    -1797.84514746
 
 d Force = 0.9809106E-01[ 0.404E-01, 0.156E+00]  d Energy = 0.9827997E-01-0.189E-03
 d Force = 0.3101143E+01[ 0.276E+01, 0.344E+01]  d Ewald  = 0.3101196E+01-0.523E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0736: 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     4.173313    1.112724
  FORCE total and by dimension   19.272945    3.478267
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.845600  see above
  kinetic energy EKIN   =        11.630334
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.215266 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   296.928
 mean temperature <T/S>/<1/S>  :   296.928

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1915: real time      0.2225
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135934.73 KBytes
  max/ min on nodes  :       7003.95       4307.97

    ORTHCH:  cpu time      0.2243: real time      0.2255
     LOOP+:  cpu time      8.6635: real time      8.7878


--------------------------------------- Iteration    391(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.9141: real time      2.9336
       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      3.0366: real time      3.0569

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1034473E+00  (-0.2440649E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1375390 magnetization 

  free energy =  -0.179794902761E+04  energy without entropy=  -0.179794795908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0909: real time      0.0920
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2260: real time      0.2274
  RMM-DIIS:  cpu time      1.0172: real time      1.0244
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4557: real time      1.4658

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1758770E-02  (-0.1853524E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1418430 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5994
  0.5994

  free energy =  -0.179795078638E+04  energy without entropy=  -0.179794967122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2278: real time      0.2316
  RMM-DIIS:  cpu time      1.2076: real time      1.2160
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0495: real time      0.0499
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6145: real time      1.6279

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3880467E-03  (-0.3889714E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1439039 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7101
  0.7101  0.7101

  free energy =  -0.179795117443E+04  energy without entropy=  -0.179795008705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      0.8422: real time      0.8480
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1983: real time      1.2065

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.2803132E-04  (-0.5001022E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1439039 magnetization 

  free energy =  -0.179795120246E+04  energy without entropy=  -0.179795006634E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5799: real time      0.5834
    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      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.95120246 eV

  energy  without entropy=    -1797.95006634  energy(sigma->0) =    -1797.95063440
 
 d Force = 0.1054214E+00[ 0.461E-01, 0.165E+00]  d Energy = 0.1056029E+00-0.181E-03
 d Force = 0.3050203E+01[ 0.270E+01, 0.340E+01]  d Ewald  = 0.3050230E+01-0.270E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0787


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.736268    1.100169
  FORCE total and by dimension   19.055481    3.433671
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.951202  see above
  kinetic energy EKIN   =        11.735236
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.215967 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.1893: real time      0.2030
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135939.76 KBytes
  max/ min on nodes  :       7004.57       4309.36

    ORTHCH:  cpu time      0.2231: real time      0.2243
     LOOP+:  cpu time      8.6429: real time      8.7201


--------------------------------------- Iteration    392(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8587: real time      2.8783
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9822: real time      3.0027

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1034440E+00  (-0.2019231E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1504422 magnetization 

  free energy =  -0.179805461842E+04  energy without entropy=  -0.179805325592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0661
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      1.0163: real time      1.0239
    ORTHCH:  cpu time      0.0563: 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      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4276: real time      1.4446

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1660360E-02  (-0.1735643E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1480894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6123
  0.6123

  free energy =  -0.179805627878E+04  energy without entropy=  -0.179805512388E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.2056: real time      1.2146
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6143: real time      1.6258

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3620493E-03  (-0.3746969E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1488620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5127
  0.5127  0.5127

  free energy =  -0.179805664083E+04  energy without entropy=  -0.179805527976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2489: real time      0.2503
  RMM-DIIS:  cpu time      0.8656: real time      0.8718
    ORTHCH:  cpu time      0.0557: real time      0.0559
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2429: real time      1.2513

 eigenvalue-minimisations  :  1181
 total energy-change (2. order) :-0.3279239E-04  (-0.4687195E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1488620 magnetization 

  free energy =  -0.179805667362E+04  energy without entropy=  -0.179805541420E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0587: real time      0.0590
    FORLOC:  cpu time      0.0424: real time      0.0425
    FORNL :  cpu time      0.5806: real time      0.5840
    FORCOR:  cpu time      0.1020: real time      0.1023
    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  =     -1798.05667362 eV

  energy  without entropy=    -1798.05541420  energy(sigma->0) =    -1798.05604391
 
 d Force = 0.1053115E+00[ 0.444E-01, 0.166E+00]  d Energy = 0.1054712E+00-0.160E-03
 d Force = 0.2926179E+01[ 0.256E+01, 0.329E+01]  d Ewald  = 0.2926186E+01-0.768E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0748: 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     3.496538    1.087999
  FORCE total and by dimension   18.844690    3.378620
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.056674  see above
  kinetic energy EKIN   =        11.840040
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.216634 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1853: real time      0.2294
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135949.29 KBytes
  max/ min on nodes  :       7005.98       4309.37

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.6118: real time      8.7266


--------------------------------------- Iteration    393(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8436: real time      2.8636
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9680: real time      2.9889

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.9566266E-01  (-0.1853461E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1498936 magnetization 

  free energy =  -0.179815230348E+04  energy without entropy=  -0.179815081389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0866: real time      0.0873
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2258: real time      0.2272
  RMM-DIIS:  cpu time      1.0129: real time      1.0201
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4448: real time      1.4547

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1911035E-02  (-0.1995044E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1549280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6220
  0.6220

  free energy =  -0.179815421452E+04  energy without entropy=  -0.179815256103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.2262: real time      0.2278
  RMM-DIIS:  cpu time      1.2419: real time      1.2510
    ORTHCH:  cpu time      0.0584: real time      0.0586
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0048: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      1.6527: real time      1.6647

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4852080E-03  (-0.4921981E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1561425 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5268
  0.5268  0.5268

  free energy =  -0.179815469972E+04  energy without entropy=  -0.179815321834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0834: real time      0.0840
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      0.8676: real time      0.8752
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2497: real time      1.2597

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.3498517E-04  (-0.5037729E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1561425 magnetization 

  free energy =  -0.179815473471E+04  energy without entropy=  -0.179815314470E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0648: real time      0.0651
    FORLOC:  cpu time      0.0583: real time      0.0585
    FORNL :  cpu time      0.5820: real time      0.5855
    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      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.15473471 eV

  energy  without entropy=    -1798.15314470  energy(sigma->0) =    -1798.15393970
 
 d Force = 0.9785397E-01[ 0.353E-01, 0.160E+00]  d Energy = 0.9806109E-01-0.207E-03
 d Force = 0.2730398E+01[ 0.236E+01, 0.310E+01]  d Ewald  = 0.2730389E+01 0.929E-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     3.467706    1.076685
  FORCE total and by dimension   18.648729    3.307110
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.154735  see above
  kinetic energy EKIN   =        11.937423
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.217312 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1909: real time      0.2054
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135939.56 KBytes
  max/ min on nodes  :       7006.37       4306.61

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.6904: real time      8.7679


--------------------------------------- Iteration    394(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.8310: real time      2.8505
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9568: real time      2.9772

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.8123528E-01  (-0.2593354E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1631000 magnetization 

  free energy =  -0.179823593500E+04  energy without entropy=  -0.179823409565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2332: real time      0.2348
  RMM-DIIS:  cpu time      1.0746: real time      1.0819
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4888: real time      1.4988

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2192189E-02  (-0.2325283E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1605427 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6023
  0.6023

  free energy =  -0.179823812719E+04  energy without entropy=  -0.179823647574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.2770: real time      1.2862
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0490: real time      0.0492
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6844: real time      1.6962

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.5203604E-03  (-0.5286621E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1609931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5139
  0.5139  0.5139

  free energy =  -0.179823864755E+04  energy without entropy=  -0.179823675815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2279: real time      0.2292
  RMM-DIIS:  cpu time      0.8599: real time      0.8677
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2151: real time      1.2250

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.3713712E-04  (-0.5774586E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1609931 magnetization 

  free energy =  -0.179823868469E+04  energy without entropy=  -0.179823694732E+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      0.5799: real time      0.5839
    FORCOR:  cpu time      0.0994: real time      0.1040
    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  =     -1798.23868469 eV

  energy  without entropy=    -1798.23694732  energy(sigma->0) =    -1798.23781600
 
 d Force = 0.8370889E-01[ 0.198E-01, 0.148E+00]  d Energy = 0.8394998E-01-0.241E-03
 d Force = 0.2468556E+01[ 0.209E+01, 0.285E+01]  d Ewald  = 0.2468530E+01 0.258E-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     3.424102    1.066608
  FORCE total and by dimension   18.474201    3.251520
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.238685  see above
  kinetic energy EKIN   =        12.020713
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.217971 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1847: real time      0.2232
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135941.54 KBytes
  max/ min on nodes  :       7006.91       4305.54

    ORTHCH:  cpu time      0.2227: real time      0.2241
     LOOP+:  cpu time      8.6742: real time      8.7805


--------------------------------------- Iteration    395(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8558: real time      2.8755
       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      2.9815: real time      3.0020

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) :-0.6144086E-01  (-0.2770612E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1607007 magnetization 

  free energy =  -0.179830008841E+04  energy without entropy=  -0.179829805397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0613
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2306: real time      0.2320
  RMM-DIIS:  cpu time      1.0213: real time      1.0284
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0515: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4333: real time      1.4438

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1999706E-02  (-0.2185980E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1670096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6225
  0.6225

  free energy =  -0.179830208812E+04  energy without entropy=  -0.179829976384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2310: real time      0.2324
  RMM-DIIS:  cpu time      1.2323: real time      1.2411
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6427: real time      1.6539

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4733548E-03  (-0.4802562E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1678875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4917
  0.4917  0.4917

  free energy =  -0.179830256148E+04  energy without entropy=  -0.179830058808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2281: real time      0.2294
  RMM-DIIS:  cpu time      0.8620: real time      0.8681
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2180: real time      1.2263

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.3074942E-04  (-0.5418011E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1678875 magnetization 

  free energy =  -0.179830259222E+04  energy without entropy=  -0.179830040842E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5785: real time      0.5820
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0491: 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  =     -1798.30259222 eV

  energy  without entropy=    -1798.30040842  energy(sigma->0) =    -1798.30150032
 
 d Force = 0.6364628E-01[-0.151E-02, 0.129E+00]  d Energy = 0.6390753E-01-0.261E-03
 d Force = 0.2148217E+01[ 0.176E+01, 0.254E+01]  d Ewald  = 0.2148183E+01 0.339E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0751: 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     3.364165    1.058006
  FORCE total and by dimension   18.325197    3.186486
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.302592  see above
  kinetic energy EKIN   =        12.084013
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.218579 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.1893: real time      0.2010
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135938.04 KBytes
  max/ min on nodes  :       7005.91       4304.27

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.6080: real time      8.6816


--------------------------------------- Iteration    396(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.9836: real time      3.5436
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.1079: real time      3.6688

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.3606305E-01  (-0.3544021E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1768065 magnetization 

  free energy =  -0.179833862453E+04  energy without entropy=  -0.179833604909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2334: real time      0.2348
  RMM-DIIS:  cpu time      1.0191: real time      1.0262
    ORTHCH:  cpu time      0.0561: real time      0.0564
       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      1.4325: real time      1.4431

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2224085E-02  (-0.2479832E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1721163 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6412
  0.6412

  free energy =  -0.179834084861E+04  energy without entropy=  -0.179833874780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1032: real time      0.1037
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2363: real time      0.2378
  RMM-DIIS:  cpu time      1.1957: real time      1.2042
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6542: real time      1.6654

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.4702804E-03  (-0.4924644E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1735545 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4691
  0.4691  0.4691

  free energy =  -0.179834131889E+04  energy without entropy=  -0.179833863326E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2333: real time      0.2347
  RMM-DIIS:  cpu time      0.8928: real time      0.8994
    ORTHCH:  cpu time      0.0538: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2517: real time      1.2639

 eigenvalue-minimisations  :  1274
 total energy-change (2. order) :-0.3227440E-04  (-0.6695990E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1735545 magnetization 

  free energy =  -0.179834135117E+04  energy without entropy=  -0.179833899066E+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      0.5825: real time      0.5859
    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  =     -1798.34135117 eV

  energy  without entropy=    -1798.33899066  energy(sigma->0) =    -1798.34017091
 
 d Force = 0.3847426E-01[-0.277E-01, 0.105E+00]  d Energy = 0.3875894E-01-0.285E-03
 d Force = 0.1780956E+01[ 0.139E+01, 0.218E+01]  d Ewald  = 0.1780898E+01 0.578E-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     3.296103    1.051336
  FORCE total and by dimension   18.209679    3.115370
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.341351  see above
  kinetic energy EKIN   =        12.122227
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.219124 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1866: real time      0.5829
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135932.23 KBytes
  max/ min on nodes  :       7004.87       4304.41

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.7855: real time      9.7874


--------------------------------------- Iteration    397(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.7576: real time      2.7763
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8835: real time      2.9032

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6618973E-02  (-0.2997663E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1712470 magnetization 

  free energy =  -0.179834793787E+04  energy without entropy=  -0.179834532158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      1.0221: real time      1.0295
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4346: real time      1.4445

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2558692E-02  (-0.2841462E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1796723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6339
  0.6339

  free energy =  -0.179835049656E+04  energy without entropy=  -0.179834725845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2328: real time      0.2342
  RMM-DIIS:  cpu time      1.2091: real time      1.2191
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6219: real time      1.6346

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.6616819E-03  (-0.6809079E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1790686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4633
  0.4633  0.4633

  free energy =  -0.179835115824E+04  energy without entropy=  -0.179834868203E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2334: real time      0.2349
  RMM-DIIS:  cpu time      0.9448: real time      0.9527
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3061: real time      1.3163

 eigenvalue-minimisations  :  1294
 total energy-change (2. order) :-0.2584835E-04  (-0.7187760E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1790686 magnetization 

  free energy =  -0.179835118409E+04  energy without entropy=  -0.179834831002E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0501
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5789: real time      0.5825
    FORCOR:  cpu time      0.1118: real time      0.1122
    FORHAR:  cpu time      0.0755: real time      0.0757
    MIXING:  cpu time      0.0030: real time      0.0030
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.35118409 eV

  energy  without entropy=    -1798.34831002  energy(sigma->0) =    -1798.34974705
 
 d Force = 0.9591764E-02[-0.572E-01, 0.764E-01]  d Energy = 0.9832921E-02-0.241E-03
 d Force = 0.1379116E+01[ 0.982E+00, 0.178E+01]  d Ewald  = 0.1379052E+01 0.640E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.252487    1.046999
  FORCE total and by dimension   18.134561    3.064479
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.351184  see above
  kinetic energy EKIN   =        12.131666
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.219518 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1959: real time      0.2350
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135936.59 KBytes
  max/ min on nodes  :       7005.08       4302.50

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.6272: real time      8.7284


--------------------------------------- Iteration    398(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7284: real time      2.7476
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8532: real time      2.8733

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2480697E-01  (-0.4316411E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1891351 magnetization 

  free energy =  -0.179832635127E+04  energy without entropy=  -0.179832296303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0802: real time      0.0807
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2299: real time      0.2312
  RMM-DIIS:  cpu time      1.0185: real time      1.0255
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4495: real time      1.4589

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2973439E-02  (-0.3300526E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1831919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6601
  0.6601

  free energy =  -0.179832932471E+04  energy without entropy=  -0.179832658748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2323: real time      0.2339
  RMM-DIIS:  cpu time      1.2060: real time      1.2147
    ORTHCH:  cpu time      0.0565: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6177: real time      1.6299

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.6724453E-03  (-0.6957565E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1851274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4586
  0.4586  0.4586

  free energy =  -0.179832999716E+04  energy without entropy=  -0.179832643632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2301: real time      0.2317
  RMM-DIIS:  cpu time      0.9249: real time      0.9315
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2829: real time      1.2919

 eigenvalue-minimisations  :  1332
 total energy-change (2. order) :-0.4102102E-04  (-0.8935637E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1851274 magnetization 

  free energy =  -0.179833003818E+04  energy without entropy=  -0.179832694829E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0509
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5818: real time      0.5853
    FORCOR:  cpu time      0.0995: real time      0.1042
    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  =     -1798.33003818 eV

  energy  without entropy=    -1798.32694829  energy(sigma->0) =    -1798.32849323
 
 d Force =-0.2144642E-01[-0.886E-01, 0.457E-01]  d Energy =-0.2114591E-01-0.301E-03
 d Force = 0.9579407E+00[ 0.562E+00, 0.135E+01]  d Ewald  = 0.9578620E+00 0.788E-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     3.215703    1.044996
  FORCE total and by dimension   18.099867    3.051142
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.330038  see above
  kinetic energy EKIN   =        12.110178
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.219860 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1853: real time      0.2274
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135943.09 KBytes
  max/ min on nodes  :       7003.05       4306.41

    ORTHCH:  cpu time      0.2661: real time      0.2675
     LOOP+:  cpu time      8.5784: real time      8.6860


--------------------------------------- Iteration    399(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8330: real time      2.8533
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9565: real time      2.9777

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) : 0.5564730E-01  (-0.3442350E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1831035 magnetization 

  free energy =  -0.179827434986E+04  energy without entropy=  -0.179827096563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0644
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2294: real time      0.2307
  RMM-DIIS:  cpu time      1.0275: real time      1.0345
    ORTHCH:  cpu time      0.0558: real time      0.0563
       DOS:  cpu time      0.0007: real time      0.0019
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4366: real time      1.4517

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2398931E-02  (-0.2794666E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1907413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6632
  0.6632

  free energy =  -0.179827674879E+04  energy without entropy=  -0.179827280529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2322: real time      0.2336
  RMM-DIIS:  cpu time      1.2181: real time      1.2258
    ORTHCH:  cpu time      0.0556: real time      0.0558
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6298: real time      1.6399

 eigenvalue-minimisations  :  1753
 total energy-change (2. order) :-0.5043036E-03  (-0.5276177E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1901588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4783
  0.4783  0.4783

  free energy =  -0.179827725309E+04  energy without entropy=  -0.179827406195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0581
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      0.9107: real time      0.9169
    ORTHCH:  cpu time      0.0576: real time      0.0578
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2690: real time      1.2774

 eigenvalue-minimisations  :  1301
 total energy-change (2. order) :-0.2572627E-04  (-0.7128692E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1901588 magnetization 

  free energy =  -0.179827727882E+04  energy without entropy=  -0.179827363133E+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      0.6335: real time      0.6370
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0495: 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  =     -1798.27727882 eV

  energy  without entropy=    -1798.27363133  energy(sigma->0) =    -1798.27545507
 
 d Force =-0.5309205E-01[-0.120E+00, 0.140E-01]  d Energy =-0.5275936E-01-0.333E-03
 d Force = 0.5321936E+00[ 0.142E+00, 0.922E+00]  d Ewald  = 0.5321104E+00 0.833E-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     3.175025    1.045313
  FORCE total and by dimension   18.105353    3.015980
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.277279  see above
  kinetic energy EKIN   =        12.057164
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.220114 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1889: real time      0.2009
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135945.41 KBytes
  max/ min on nodes  :       7002.49       4307.16

    ORTHCH:  cpu time      0.2233: real time      0.2247
     LOOP+:  cpu time      8.6826: real time      8.7618


--------------------------------------- Iteration    400(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8728: real time      2.8922
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0549: real time      0.0552
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0038: real time      3.0241

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) : 0.8635904E-01  (-0.2718127E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.2023086 magnetization 

  free energy =  -0.179819089405E+04  energy without entropy=  -0.179818677894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0817: real time      0.0822
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2255: real time      0.2269
  RMM-DIIS:  cpu time      1.1297: real time      1.1375
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5605: real time      1.5707

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2378144E-02  (-0.3038521E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1954652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6982
  0.6982

  free energy =  -0.179819327219E+04  energy without entropy=  -0.179818958415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2261: real time      0.2274
  RMM-DIIS:  cpu time      1.2326: real time      1.2432
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6384: real time      1.6513

 eigenvalue-minimisations  :  1757
 total energy-change (2. order) :-0.5778128E-03  (-0.6134479E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1955550 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5439
  0.5439  0.5439

  free energy =  -0.179819385000E+04  energy without entropy=  -0.179818951747E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2266: real time      0.2282
  RMM-DIIS:  cpu time      0.9333: real time      0.9401
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2884: real time      1.2975

 eigenvalue-minimisations  :  1335
 total energy-change (2. order) :-0.1809200E-04  (-0.7752536E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1955550 magnetization 

  free energy =  -0.179819386810E+04  energy without entropy=  -0.179819007507E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0388: real time      0.0389
    FORNL :  cpu time      0.5789: real time      0.5824
    FORCOR:  cpu time      0.1000: real time      0.1004
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.19386810 eV

  energy  without entropy=    -1798.19007507  energy(sigma->0) =    -1798.19197158
 
 d Force =-0.8368488E-01[-0.150E+00,-0.170E-01]  d Energy =-0.8341072E-01-0.274E-03
 d Force = 0.1177570E+00[-0.263E+00, 0.499E+00]  d Ewald  = 0.1176677E+00 0.893E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0743: 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     3.233229    1.048036
  FORCE total and by dimension   18.152517    3.032286
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.193868  see above
  kinetic energy EKIN   =        11.973681
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.220187 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   310.519
 mean temperature <T/S>/<1/S>  :   310.519

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1946: real time      0.2251
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135963.92 KBytes
  max/ min on nodes  :       7001.45       4308.98

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.8293: real time      8.9311


--------------------------------------- Iteration    401(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.8650: real time      2.8846
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0723: real time      0.0726
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      3.0126: real time      3.0331

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1142679E+00  (-0.3873051E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1921297 magnetization 

  free energy =  -0.179807958212E+04  energy without entropy=  -0.179807543461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0627: real time      0.0632
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2497: real time      0.2510
  RMM-DIIS:  cpu time      1.0146: real time      1.0214
    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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4479: real time      1.4571

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2695961E-02  (-0.3303477E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2005707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6976
  0.6976

  free energy =  -0.179808227808E+04  energy without entropy=  -0.179807742670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2294: real time      0.2332
  RMM-DIIS:  cpu time      1.1853: real time      1.1939
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5949: real time      1.6088

 eigenvalue-minimisations  :  1755
 total energy-change (2. order) :-0.6288237E-03  (-0.6541089E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1995089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4827
  0.4827  0.4827

  free energy =  -0.179808290691E+04  energy without entropy=  -0.179807911639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2472: real time      0.2486
  RMM-DIIS:  cpu time      1.0211: real time      1.0317
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3966: real time      1.4094

 eigenvalue-minimisations  :  1364
 total energy-change (2. order) :-0.2103084E-04  (-0.8768952E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1995089 magnetization 

  free energy =  -0.179808292794E+04  energy without entropy=  -0.179807847437E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0501
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5793: real time      0.5824
    FORCOR:  cpu time      0.1003: real time      0.1007
    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  =     -1798.08292794 eV

  energy  without entropy=    -1798.07847437  energy(sigma->0) =    -1798.08070115
 
 d Force =-0.1112698E+00[-0.177E+00,-0.456E-01]  d Energy =-0.1109402E+00-0.330E-03
 d Force =-0.2709932E+00[-0.640E+00, 0.976E-01]  d Ewald  =-0.2710724E+00 0.792E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.245975    1.053129
  FORCE total and by dimension   18.240724    3.038496
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.082928  see above
  kinetic energy EKIN   =        11.862731
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.220197 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1901: real time      0.2025
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135950.64 KBytes
  max/ min on nodes  :       7000.43       4308.13

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.7891: real time      8.8740


--------------------------------------- Iteration    402(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7734: real time      2.7925
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8967: real time      2.9167

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1371284E+00  (-0.3974934E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2120023 magnetization 

  free energy =  -0.179794577850E+04  energy without entropy=  -0.179794083431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0614
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.1169: real time      1.1256
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5288: real time      1.5405

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2805843E-02  (-0.3404465E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2038785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6810
  0.6810

  free energy =  -0.179794858434E+04  energy without entropy=  -0.179794436256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2259: real time      0.2272
  RMM-DIIS:  cpu time      1.1679: real time      1.1772
    ORTHCH:  cpu time      0.0562: real time      0.0566
       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      1.5744: real time      1.5863

 eigenvalue-minimisations  :  1734
 total energy-change (2. order) :-0.5898508E-03  (-0.6382269E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2052710 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4691
  0.4691  0.4691

  free energy =  -0.179794917419E+04  energy without entropy=  -0.179794386884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      0.9669: real time      0.9741
    ORTHCH:  cpu time      0.0552: real time      0.0554
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.3228: real time      1.3321

 eigenvalue-minimisations  :  1399
 total energy-change (2. order) :-0.2748887E-04  (-0.9286626E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2052710 magnetization 

  free energy =  -0.179794920168E+04  energy without entropy=  -0.179794461817E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0504
    FORLOC:  cpu time      0.0472: real time      0.0473
    FORNL :  cpu time      0.5792: real time      0.5838
    FORCOR:  cpu time      0.0999: real time      0.1002
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.94920168 eV

  energy  without entropy=    -1797.94461817  energy(sigma->0) =    -1797.94690992
 
 d Force =-0.1340835E+00[-0.199E+00,-0.696E-01]  d Energy =-0.1337263E+00-0.357E-03
 d Force =-0.6201622E+00[-0.974E+00,-0.267E+00]  d Ewald  =-0.6202425E+00 0.804E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1039: real time      0.1246


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.214268    1.060281
  FORCE total and by dimension   18.364597    2.983251
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.949202  see above
  kinetic energy EKIN   =        11.729075
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.220127 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.005
    WAVPRE:  cpu time      0.1866: real time      0.2226
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135943.72 KBytes
  max/ min on nodes  :       6998.16       4309.12

    ORTHCH:  cpu time      0.2432: real time      0.2445
     LOOP+:  cpu time      8.7117: real time      8.8321


--------------------------------------- Iteration    403(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8031: real time      2.8222
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9268: real time      2.9467

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1532207E+00  (-0.3779466E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2010964 magnetization 

  free energy =  -0.179779595344E+04  energy without entropy=  -0.179779114422E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0844: real time      0.0855
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.0183: real time      1.0252
    ORTHCH:  cpu time      0.0569: real time      0.0575
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4538: real time      1.4642

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2463005E-02  (-0.3231357E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2092402 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6913
  0.6913

  free energy =  -0.179779841645E+04  energy without entropy=  -0.179779277825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      1.1583: real time      1.1662
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5631: real time      1.5735

 eigenvalue-minimisations  :  1717
 total energy-change (2. order) :-0.5445558E-03  (-0.5857135E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2072754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4903
  0.4903  0.4903

  free energy =  -0.179779896100E+04  energy without entropy=  -0.179779458559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2265: real time      0.2279
  RMM-DIIS:  cpu time      0.9687: real time      0.9765
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3239: real time      1.3339

 eigenvalue-minimisations  :  1387
 total energy-change (2. order) :-0.6741320E-05  (-0.8741257E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2072754 magnetization 

  free energy =  -0.179779896774E+04  energy without entropy=  -0.179779375827E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0541: real time      0.0544
    FORLOC:  cpu time      0.0545: real time      0.0547
    FORNL :  cpu time      0.5786: real time      0.5820
    FORCOR:  cpu time      0.1009: real time      0.1012
    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  =     -1797.79896774 eV

  energy  without entropy=    -1797.79375827  energy(sigma->0) =    -1797.79636301
 
 d Force =-0.1505083E+00[-0.213E+00,-0.878E-01]  d Energy =-0.1502339E+00-0.274E-03
 d Force =-0.9190640E+00[-0.126E+01,-0.583E+00]  d Ewald  =-0.9191310E+00 0.670E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.260576    1.068851
  FORCE total and by dimension   18.513046    2.870981
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.798968  see above
  kinetic energy EKIN   =        11.579079
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.219888 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.008
    WAVPRE:  cpu time      0.1892: real time      0.2027
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135937.70 KBytes
  max/ min on nodes  :       6994.65       4307.91

    ORTHCH:  cpu time      0.2229: real time      0.2243
     LOOP+:  cpu time      8.6215: real time      8.6967


--------------------------------------- Iteration    404(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7445: real time      2.7637
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8667: real time      2.8866

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1619424E+00  (-0.3352630E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.2199477 magnetization 

  free energy =  -0.179763701863E+04  energy without entropy=  -0.179763138608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.0210: real time      1.0285
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4321: real time      1.4422

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2491074E-02  (-0.3235008E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.2107004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6942
  0.6942

  free energy =  -0.179763950970E+04  energy without entropy=  -0.179763474400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      1.2203: real time      1.2304
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6299: real time      1.6426

 eigenvalue-minimisations  :  1706
 total energy-change (2. order) :-0.5267959E-03  (-0.5852617E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.2124203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4613
  0.4613  0.4613

  free energy =  -0.179764003649E+04  energy without entropy=  -0.179763393017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2229: real time      0.2243
  RMM-DIIS:  cpu time      1.0380: real time      1.0450
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3891: real time      1.3982

 eigenvalue-minimisations  :  1426
 total energy-change (2. order) :-0.1290342E-04  (-0.9101101E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.2124203 magnetization 

  free energy =  -0.179764004940E+04  energy without entropy=  -0.179763483267E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0500
    FORLOC:  cpu time      0.0395: real time      0.0396
    FORNL :  cpu time      0.5759: real time      0.5841
    FORCOR:  cpu time      0.1002: real time      0.1010
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.64004940 eV

  energy  without entropy=    -1797.63483267  energy(sigma->0) =    -1797.63744103
 
 d Force =-0.1591741E+00[-0.220E+00,-0.983E-01]  d Energy =-0.1589183E+00-0.256E-03
 d Force =-0.1158801E+01[-0.148E+01,-0.842E+00]  d Ewald  =-0.1158852E+01 0.515E-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     3.301920    1.078565
  FORCE total and by dimension   18.681299    3.034837
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.640049  see above
  kinetic energy EKIN   =        11.420483
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.219567 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.010
    WAVPRE:  cpu time      0.1838: real time      0.2246
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135939.05 KBytes
  max/ min on nodes  :       6990.66       4304.41

    ORTHCH:  cpu time      0.2211: real time      0.2224
     LOOP+:  cpu time      8.6428: real time      8.7535


--------------------------------------- Iteration    405(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7166: real time      2.7354
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8400: real time      2.8596

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1618306E+00  (-0.3686150E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2060308 magnetization 

  free energy =  -0.179747820593E+04  energy without entropy=  -0.179747293088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0805: real time      0.0810
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2268: real time      0.2282
  RMM-DIIS:  cpu time      1.0136: real time      1.0206
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4430: real time      1.4527

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2373971E-02  (-0.3290554E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2144814 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7166
  0.7166

  free energy =  -0.179748057990E+04  energy without entropy=  -0.179747434121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      1.1521: real time      1.1633
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5604: real time      1.5739

 eigenvalue-minimisations  :  1701
 total energy-change (2. order) :-0.5232262E-03  (-0.5760701E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2121257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4850
  0.4850  0.4850

  free energy =  -0.179748110312E+04  energy without entropy=  -0.179747633053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      0.9808: real time      0.9881
    ORTHCH:  cpu time      0.0666: real time      0.0669
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.3489: real time      1.3586

 eigenvalue-minimisations  :  1411
 total energy-change (2. order) : 0.4311238E-05  (-0.8996724E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2121257 magnetization 

  free energy =  -0.179748109881E+04  energy without entropy=  -0.179747537938E+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      0.5779: real time      0.5813
    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  =     -1797.48109881 eV

  energy  without entropy=    -1797.47537938  energy(sigma->0) =    -1797.47823910
 
 d Force =-0.1591887E+00[-0.218E+00,-0.101E+00]  d Energy =-0.1589506E+00-0.238E-03
 d Force =-0.1335018E+01[-0.163E+01,-0.104E+01]  d Ewald  =-0.1335058E+01 0.393E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0784


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.566167    1.088629
  FORCE total and by dimension   18.855616    3.128234
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.481099  see above
  kinetic energy EKIN   =        11.261896
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.219203 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.011
    WAVPRE:  cpu time      0.1894: real time      0.2010
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135938.69 KBytes
  max/ min on nodes  :       6989.86       4306.62

    ORTHCH:  cpu time      0.2225: real time      0.2238
     LOOP+:  cpu time      8.5281: real time      8.6036


--------------------------------------- Iteration    406(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.6551: real time      2.6739
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.7774: real time      2.7971

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.1530320E+00  (-0.3923202E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.2242764 magnetization 

  free energy =  -0.179732807108E+04  energy without entropy=  -0.179732199893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0645
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      1.0667: real time      1.0738
    ORTHCH:  cpu time      0.0543: real time      0.0546
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4778: real time      1.4921

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2451905E-02  (-0.3518700E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.2148231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7434
  0.7434

  free energy =  -0.179733052299E+04  energy without entropy=  -0.179732532568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      1.1485: real time      1.1567
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5599: real time      1.5706

 eigenvalue-minimisations  :  1705
 total energy-change (2. order) :-0.5927355E-03  (-0.6410835E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.2164860 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4960
  0.4960  0.4960

  free energy =  -0.179733111572E+04  energy without entropy=  -0.179732449128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2293: real time      0.2306
  RMM-DIIS:  cpu time      1.0218: real time      1.0327
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3779: real time      1.3912

 eigenvalue-minimisations  :  1460
 total energy-change (2. order) :-0.9336029E-05  (-0.9964237E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.2164860 magnetization 

  free energy =  -0.179733112506E+04  energy without entropy=  -0.179732552513E+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      0.5806: real time      0.5838
    FORCOR:  cpu time      0.0994: real time      0.1042
    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  =     -1797.33112506 eV

  energy  without entropy=    -1797.32552513  energy(sigma->0) =    -1797.32832509
 
 d Force =-0.1501331E+00[-0.207E+00,-0.935E-01]  d Energy =-0.1499738E+00-0.159E-03
 d Force =-0.1445813E+01[-0.172E+01,-0.117E+01]  d Ewald  =-0.1445836E+01 0.236E-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     3.945826    1.098392
  FORCE total and by dimension   19.024711    3.142580
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.331125  see above
  kinetic energy EKIN   =        11.112356
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.218770 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.011
    WAVPRE:  cpu time      0.1849: real time      0.2412
    FEWALD:  cpu time      0.0082: real time      0.0083

 real space projection operators:
  total allocation   :     135945.96 KBytes
  max/ min on nodes  :       6989.95       4307.94

    ORTHCH:  cpu time      0.2252: real time      0.2264
     LOOP+:  cpu time      8.5255: real time      8.6558


--------------------------------------- Iteration    407(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7418: real time      2.7608
       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      2.8648: real time      2.8846

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.1349521E+00  (-0.4492354E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.2080355 magnetization 

  free energy =  -0.179719616364E+04  energy without entropy=  -0.179719062994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0849: real time      0.0856
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2251: real time      0.2265
  RMM-DIIS:  cpu time      1.0586: real time      1.0666
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4897: real time      1.5002

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2450782E-02  (-0.3549239E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.2163125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7360
  0.7360

  free energy =  -0.179719861442E+04  energy without entropy=  -0.179719209000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      1.1457: real time      1.1535
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5528: real time      1.5635

 eigenvalue-minimisations  :  1703
 total energy-change (2. order) :-0.5938280E-03  (-0.6355725E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.2140791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4951
  0.4951  0.4951

  free energy =  -0.179719920824E+04  energy without entropy=  -0.179719417936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2273: real time      0.2286
  RMM-DIIS:  cpu time      1.0051: real time      1.0120
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3605: real time      1.3696

 eigenvalue-minimisations  :  1446
 total energy-change (2. order) : 0.1895969E-06  (-0.9662026E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.2140791 magnetization 

  free energy =  -0.179719920806E+04  energy without entropy=  -0.179719320378E+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      0.5788: real time      0.5824
    FORCOR:  cpu time      0.1014: 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  =     -1797.19920806 eV

  energy  without entropy=    -1797.19320378  energy(sigma->0) =    -1797.19620592
 
 d Force =-0.1321414E+00[-0.187E+00,-0.777E-01]  d Energy =-0.1319170E+00-0.224E-03
 d Force =-0.1494318E+01[-0.176E+01,-0.123E+01]  d Ewald  =-0.1494319E+01 0.823E-06


--------------------------------------------------------------------------------------------------------


    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     4.269195    1.106789
  FORCE total and by dimension   19.170156    3.077158
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.199208  see above
  kinetic energy EKIN   =        10.980749
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.218459 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.011
    WAVPRE:  cpu time      0.1899: real time      0.2027
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135952.19 KBytes
  max/ min on nodes  :       6989.49       4308.89

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.6030: real time      8.6823


--------------------------------------- Iteration    408(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.8385: real time      2.8585
       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      2.9621: real time      2.9830

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1087305E+00  (-0.3689951E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.2234886 magnetization 

  free energy =  -0.179709047772E+04  energy without entropy=  -0.179708430705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      1.0157: real time      1.0235
    ORTHCH:  cpu time      0.0560: real time      0.0563
       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      1.4278: real time      1.4380

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2348520E-02  (-0.3405870E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.2147651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7348
  0.7348

  free energy =  -0.179709282624E+04  energy without entropy=  -0.179708747368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2298: real time      0.2314
  RMM-DIIS:  cpu time      1.1624: real time      1.1710
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0504: real time      0.0508
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5718: real time      1.5831

 eigenvalue-minimisations  :  1718
 total energy-change (2. order) :-0.5873946E-03  (-0.6504452E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.2161146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5101
  0.5101  0.5101

  free energy =  -0.179709341363E+04  energy without entropy=  -0.179708678084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.0076: real time      1.0152
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3642: real time      1.3745

 eigenvalue-minimisations  :  1454
 total energy-change (2. order) :-0.8357929E-05  (-0.9367069E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.2161146 magnetization 

  free energy =  -0.179709342199E+04  energy without entropy=  -0.179708771914E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0493: real time      0.0496
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5785: real time      0.5856
    FORCOR:  cpu time      0.1009: real time      0.1012
    FORHAR:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.09342199 eV

  energy  without entropy=    -1797.08771914  energy(sigma->0) =    -1797.09057057
 
 d Force =-0.1060213E+00[-0.159E+00,-0.533E-01]  d Energy =-0.1057861E+00-0.235E-03
 d Force =-0.1486233E+01[-0.173E+01,-0.124E+01]  d Ewald  =-0.1486231E+01-0.136E-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     4.527504    1.113728
  FORCE total and by dimension   19.290340    3.053718
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.093422  see above
  kinetic energy EKIN   =        10.875186
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.218236 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.009
    WAVPRE:  cpu time      0.1840: real time      0.2243
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135957.73 KBytes
  max/ min on nodes  :       6988.29       4308.39

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.6538: real time      8.7619


--------------------------------------- Iteration    409(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7684: real time      2.7872
       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      2.8942: real time      2.9137

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.7572353E-01  (-0.3614389E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2062645 magnetization 

  free energy =  -0.179701769010E+04  energy without entropy=  -0.179701221154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.0173: real time      1.0242
    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      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4272: real time      1.4377

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2249241E-02  (-0.3352500E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2137171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7567
  0.7567

  free energy =  -0.179701993935E+04  energy without entropy=  -0.179701372486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      1.1422: real time      1.1508
    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      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5499: real time      1.5611

 eigenvalue-minimisations  :  1700
 total energy-change (2. order) :-0.5636985E-03  (-0.6217166E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2129073 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5469
  0.5469  0.5469

  free energy =  -0.179702050304E+04  energy without entropy=  -0.179701529952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      1.0032: real time      1.0102
    ORTHCH:  cpu time      0.0702: real time      0.0705
       DOS:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      1.3756: real time      1.3848

 eigenvalue-minimisations  :  1435
 total energy-change (2. order) :-0.1382293E-04  (-0.9354996E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2129073 magnetization 

  free energy =  -0.179702051687E+04  energy without entropy=  -0.179701455564E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0841: real time      0.0844
    FORLOC:  cpu time      0.0397: real time      0.0399
    FORNL :  cpu time      0.5957: real time      0.5991
    FORCOR:  cpu time      0.1003: real time      0.1006
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.02051687 eV

  energy  without entropy=    -1797.01455564  energy(sigma->0) =    -1797.01753625
 
 d Force =-0.7311111E-01[-0.124E+00,-0.218E-01]  d Energy =-0.7290513E-01-0.206E-03
 d Force =-0.1431646E+01[-0.167E+01,-0.120E+01]  d Ewald  =-0.1431635E+01-0.117E-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     4.709680    1.117841
  FORCE total and by dimension   19.361569    3.098798
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.020517  see above
  kinetic energy EKIN   =        10.802398
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.218119 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.007
    WAVPRE:  cpu time      0.1882: real time      0.2015
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135965.79 KBytes
  max/ min on nodes  :       6987.99       4310.59

    ORTHCH:  cpu time      0.2229: real time      0.2241
     LOOP+:  cpu time      8.6316: real time      8.7066


--------------------------------------- Iteration    410(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0130: real time      0.0130
     EDDAV:  cpu time      2.7076: real time      2.7263
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0498: real time      0.0503
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.8350: real time      2.8549

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.3779618E-01  (-0.4129349E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.2186965 magnetization 

  free energy =  -0.179698270686E+04  energy without entropy=  -0.179697692697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0614
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      1.0142: real time      1.0213
    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      1.4247: real time      1.4353

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2165280E-02  (-0.3218555E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.2111066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7649
  0.7649

  free energy =  -0.179698487214E+04  energy without entropy=  -0.179697970462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      1.1329: real time      1.1408
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5399: real time      1.5503

 eigenvalue-minimisations  :  1685
 total energy-change (2. order) :-0.5049691E-03  (-0.5556509E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.2116619 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5712
  0.5712  0.5712

  free energy =  -0.179698537711E+04  energy without entropy=  -0.179697926583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0114
    EDDIAG:  cpu time      0.2290: real time      0.2311
  RMM-DIIS:  cpu time      1.0621: real time      1.0691
    ORTHCH:  cpu time      0.0549: real time      0.0553
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.4196: real time      1.4296

 eigenvalue-minimisations  :  1410
 total energy-change (2. order) :-0.2229511E-04  (-0.9032901E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.2116619 magnetization 

  free energy =  -0.179698539940E+04  energy without entropy=  -0.179698000358E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0498
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5802: real time      0.5835
    FORCOR:  cpu time      0.1028: real time      0.1035
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.98539940 eV

  energy  without entropy=    -1796.98000358  energy(sigma->0) =    -1796.98270149
 
 d Force =-0.3534195E-01[-0.858E-01, 0.151E-01]  d Energy =-0.3511746E-01-0.224E-03
 d Force =-0.1342343E+01[-0.157E+01,-0.112E+01]  d Ewald  =-0.1342324E+01-0.184E-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     4.812564    1.119233
  FORCE total and by dimension   19.385676    3.159413
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.985399  see above
  kinetic energy EKIN   =        10.767242
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.218157 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   290.800
 mean temperature <T/S>/<1/S>  :   290.800

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1909: real time      0.2379
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135973.22 KBytes
  max/ min on nodes  :       6986.80       4310.38

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.5579: real time      8.6671


--------------------------------------- Iteration    411(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.6887: real time      2.7075
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8127: real time      2.8324

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.2682712E-02  (-0.3179224E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.2003112 magnetization 

  free energy =  -0.179698805982E+04  energy without entropy=  -0.179698305528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      1.0203: real time      1.0274
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4340: real time      1.4436

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1998656E-02  (-0.3089941E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.2070172 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7653
  0.7653

  free energy =  -0.179699005848E+04  energy without entropy=  -0.179698459802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2734: real time      0.2753
  RMM-DIIS:  cpu time      1.1719: real time      1.1802
    ORTHCH:  cpu time      0.0722: real time      0.0726
       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      1.6403: real time      1.6515

 eigenvalue-minimisations  :  1715
 total energy-change (2. order) :-0.5232317E-03  (-0.5776539E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.2076408 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6365
  0.6365  0.6365

  free energy =  -0.179699058171E+04  energy without entropy=  -0.179698566390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2422: real time      0.2438
  RMM-DIIS:  cpu time      0.9845: real time      0.9915
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3546: real time      1.3640

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.5271679E-05  (-0.8109234E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.2076408 magnetization 

  free energy =  -0.179699058698E+04  energy without entropy=  -0.179698516851E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0508
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5801: real time      0.5837
    FORCOR:  cpu time      0.1023: 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  =     -1796.99058698 eV

  energy  without entropy=    -1796.98516851  energy(sigma->0) =    -1796.98787775
 
 d Force = 0.5052440E-02[-0.451E-01, 0.552E-01]  d Energy = 0.5187577E-02-0.135E-03
 d Force =-0.1233119E+01[-0.145E+01,-0.101E+01]  d Ewald  =-0.1233111E+01-0.801E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.831615    1.117251
  FORCE total and by dimension   19.351362    3.181317
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.990587  see above
  kinetic energy EKIN   =        10.772314
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.218272 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1901: real time      0.2027
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135966.38 KBytes
  max/ min on nodes  :       6988.02       4310.77

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.5785: real time      8.6526


--------------------------------------- Iteration    412(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7169: real time      2.7357
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8408: real time      2.8605

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4295478E-01  (-0.3385639E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.2086862 magnetization 

  free energy =  -0.179703353649E+04  energy without entropy=  -0.179702871712E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0815: real time      0.0820
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      1.0174: real time      1.0248
    ORTHCH:  cpu time      0.0553: real time      0.0557
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4481: real time      1.4581

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2117995E-02  (-0.3045333E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.2028075 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7602
  0.7602

  free energy =  -0.179703565448E+04  energy without entropy=  -0.179703125182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      1.1730: real time      1.1815
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5809: real time      1.5917

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.5958362E-03  (-0.6445891E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.2026467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6418
  0.6418  0.6418

  free energy =  -0.179703625032E+04  energy without entropy=  -0.179703125031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2271: real time      0.2290
  RMM-DIIS:  cpu time      1.0115: real time      1.0192
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3672: real time      1.3774

 eigenvalue-minimisations  :  1388
 total energy-change (2. order) :-0.7420240E-05  (-0.8078671E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.2026467 magnetization 

  free energy =  -0.179703625774E+04  energy without entropy=  -0.179703171054E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0498
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5815: real time      0.5848
    FORCOR:  cpu time      0.1004: 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  =     -1797.03625774 eV

  energy  without entropy=    -1797.03171054  energy(sigma->0) =    -1797.03398414
 
 d Force = 0.4552007E-01[-0.503E-02, 0.961E-01]  d Energy = 0.4567076E-01-0.151E-03
 d Force =-0.1118256E+01[-0.134E+01,-0.899E+00]  d Ewald  =-0.1118256E+01 0.511E-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     4.770327    1.112494
  FORCE total and by dimension   19.268955    3.166698
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.036258  see above
  kinetic energy EKIN   =        10.817710
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.218548 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1838: real time      0.2239
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135963.33 KBytes
  max/ min on nodes  :       6987.38       4313.59

    ORTHCH:  cpu time      0.2249: real time      0.2267
     LOOP+:  cpu time      8.5697: real time      8.6761


--------------------------------------- Iteration    413(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7905: real time      2.8094
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9148: real time      2.9345

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.8124801E-01  (-0.4202962E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1907830 magnetization 

  free energy =  -0.179711749833E+04  energy without entropy=  -0.179711352480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0663
    SETDIJ:  cpu time      0.0282: real time      0.0283
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      1.0152: real time      1.0222
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4413: real time      1.4573

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2039438E-02  (-0.2795275E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1963069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7621
  0.7621

  free energy =  -0.179711953776E+04  energy without entropy=  -0.179711540617E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2270: real time      0.2288
  RMM-DIIS:  cpu time      1.1764: real time      1.1881
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5834: real time      1.5980

 eigenvalue-minimisations  :  1719
 total energy-change (2. order) :-0.4864277E-03  (-0.5207788E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1979967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7636
  0.7636  0.7636

  free energy =  -0.179712002419E+04  energy without entropy=  -0.179711606795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0873: real time      0.0881
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2861: real time      0.2943
  RMM-DIIS:  cpu time      0.9512: real time      0.9579
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3934: real time      1.4094

 eigenvalue-minimisations  :  1369
 total energy-change (2. order) : 0.3327157E-05  (-0.7543462E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1979967 magnetization 

  free energy =  -0.179712002086E+04  energy without entropy=  -0.179711586330E+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      0.5772: real time      0.5809
    FORCOR:  cpu time      0.1005: 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  =     -1797.12002086 eV

  energy  without entropy=    -1797.11586330  energy(sigma->0) =    -1797.11794208
 
 d Force = 0.8367719E-01[ 0.322E-01, 0.135E+00]  d Energy = 0.8376313E-01-0.859E-04
 d Force =-0.1013117E+01[-0.124E+01,-0.790E+00]  d Ewald  =-0.1013136E+01 0.193E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0744: real time      0.0748


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.632569    1.104639
  FORCE total and by dimension   19.132906    3.118144
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.120021  see above
  kinetic energy EKIN   =        10.901108
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.218913 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1900: real time      0.2028
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135967.31 KBytes
  max/ min on nodes  :       6985.80       4312.01

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      8.6662: real time      8.7563


--------------------------------------- Iteration    414(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      2.9204: real time      2.9411
       DOS:  cpu time      0.0073: real time      0.0073
    CHARGE:  cpu time      0.0652: real time      0.0655
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0650: real time      3.0866

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1152236E+00  (-0.2765616E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1949308 magnetization 

  free energy =  -0.179723524783E+04  energy without entropy=  -0.179723195483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0934
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2242: real time      0.2255
  RMM-DIIS:  cpu time      1.0134: real time      1.0205
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4522: real time      1.4617

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1753169E-02  (-0.2352879E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1907813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7384
  0.7384

  free energy =  -0.179723700100E+04  energy without entropy=  -0.179723408621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      1.1692: real time      1.1775
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5780: real time      1.5888

 eigenvalue-minimisations  :  1737
 total energy-change (2. order) :-0.4174199E-03  (-0.4570159E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1905275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6873
  0.6873  0.6873

  free energy =  -0.179723741842E+04  energy without entropy=  -0.179723411230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      0.8916: real time      0.8980
    ORTHCH:  cpu time      0.0549: real time      0.0551
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.2457: real time      1.2543

 eigenvalue-minimisations  :  1273
 total energy-change (2. order) :-0.8874995E-06  (-0.6058407E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1905275 magnetization 

  free energy =  -0.179723741931E+04  energy without entropy=  -0.179723431095E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0499
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5781: real time      0.5853
    FORCOR:  cpu time      0.1006: 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  =     -1797.23741931 eV

  energy  without entropy=    -1797.23431095  energy(sigma->0) =    -1797.23586513
 
 d Force = 0.1172773E+00[ 0.644E-01, 0.170E+00]  d Energy = 0.1173984E+00-0.121E-03
 d Force =-0.9306901E+00[-0.116E+01,-0.701E+00]  d Ewald  =-0.9307367E+00 0.466E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0788


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.430712    1.094484
  FORCE total and by dimension   18.957023    3.041221
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.237419  see above
  kinetic energy EKIN   =        11.017994
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.219426 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2166: real time      0.2561
    FEWALD:  cpu time      0.0094: real time      0.0094

 real space projection operators:
  total allocation   :     135975.76 KBytes
  max/ min on nodes  :       6985.94       4312.51

    ORTHCH:  cpu time      0.2377: real time      0.2391
     LOOP+:  cpu time      8.7207: real time      8.8256


--------------------------------------- Iteration    415(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7204: real time      2.7398
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8429: real time      2.8632

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.1423558E+00  (-0.3006056E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1784156 magnetization 

  free energy =  -0.179737977422E+04  energy without entropy=  -0.179737751399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      1.0177: real time      1.0248
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4279: real time      1.4376

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1868410E-02  (-0.2337071E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1830383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7353
  0.7353

  free energy =  -0.179738164263E+04  energy without entropy=  -0.179737932813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2252: real time      0.2265
  RMM-DIIS:  cpu time      1.1887: real time      1.1970
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5950: real time      1.6059

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.4487555E-03  (-0.4709163E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1849218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7689
  0.7689  0.7689

  free energy =  -0.179738209139E+04  energy without entropy=  -0.179737984407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0584
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2282: real time      0.2295
  RMM-DIIS:  cpu time      0.8826: real time      0.8888
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.2382: real time      1.2466

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) : 0.4783193E-05  (-0.6215638E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1849218 magnetization 

  free energy =  -0.179738208660E+04  energy without entropy=  -0.179737980821E+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      0.5797: real time      0.5832
    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  =     -1797.38208660 eV

  energy  without entropy=    -1797.37980821  energy(sigma->0) =    -1797.38094741
 
 d Force = 0.1446084E+00[ 0.900E-01, 0.199E+00]  d Energy = 0.1446673E+00-0.589E-04
 d Force =-0.8827626E+00[-0.112E+01,-0.644E+00]  d Ewald  =-0.8828358E+00 0.732E-04


--------------------------------------------------------------------------------------------------------


    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     4.176763    1.082296
  FORCE total and by dimension   18.745922    2.939239
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.382087  see above
  kinetic energy EKIN   =        11.162110
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.219977 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1908: real time      0.2012
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135972.67 KBytes
  max/ min on nodes  :       6985.88       4313.80

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time      8.4433: real time      8.5136


--------------------------------------- Iteration    416(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7897: real time      2.8085
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9140: real time      2.9337

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1619014E+00  (-0.2969938E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1789750 magnetization 

  free energy =  -0.179754399283E+04  energy without entropy=  -0.179754256612E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      1.0155: real time      1.0230
    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      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4248: real time      1.4355

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2065272E-02  (-0.2439687E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1764358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7084
  0.7084

  free energy =  -0.179754605810E+04  energy without entropy=  -0.179754488156E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0169: real time      0.0170
    EDDIAG:  cpu time      0.2485: real time      0.2499
  RMM-DIIS:  cpu time      1.2823: real time      1.3004
    ORTHCH:  cpu time      0.0565: real time      0.0569
       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      1.7157: real time      1.7365

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.5245663E-03  (-0.5463477E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1758846 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7407
  0.7407  0.7407

  free energy =  -0.179754658266E+04  energy without entropy=  -0.179754530293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2263: real time      0.2277
  RMM-DIIS:  cpu time      0.9656: real time      0.9720
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3193: real time      1.3279

 eigenvalue-minimisations  :  1298
 total energy-change (2. order) :-0.7448900E-05  (-0.6578635E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1758846 magnetization 

  free energy =  -0.179754659011E+04  energy without entropy=  -0.179754531091E+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      0.5820: real time      0.5853
    FORCOR:  cpu time      0.1006: real time      0.1070
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.54659011 eV

  energy  without entropy=    -1797.54531091  energy(sigma->0) =    -1797.54595051
 
 d Force = 0.1643617E+00[ 0.108E+00, 0.221E+00]  d Energy = 0.1645035E+00-0.142E-03
 d Force =-0.8776884E+00[-0.113E+01,-0.627E+00]  d Ewald  =-0.8777889E+00 0.101E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.883975    1.068918
  FORCE total and by dimension   18.514195    2.815827
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.546590  see above
  kinetic energy EKIN   =        11.325923
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.220667 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1860: real time      0.2266
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135971.79 KBytes
  max/ min on nodes  :       6984.62       4314.42

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      8.7087: real time      8.8250


--------------------------------------- Iteration    417(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7903: real time      2.8132
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9146: real time      2.9384

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1735473E+00  (-0.2864227E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1639880 magnetization 

  free energy =  -0.179772012997E+04  energy without entropy=  -0.179771956832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0610
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      1.0164: real time      1.0236
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4274: real time      1.4378

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1924488E-02  (-0.2290146E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1678687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7259
  0.7259

  free energy =  -0.179772205446E+04  energy without entropy=  -0.179772148085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      1.2339: real time      1.2433
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6410: real time      1.6531

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.5374680E-03  (-0.5489798E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1699248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7981
  0.7981  0.7981

  free energy =  -0.179772259192E+04  energy without entropy=  -0.179772202597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      0.9193: real time      0.9260
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2759: real time      1.2847

 eigenvalue-minimisations  :  1329
 total energy-change (2. order) : 0.1359003E-06  (-0.6453208E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1699248 magnetization 

  free energy =  -0.179772259179E+04  energy without entropy=  -0.179772203024E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0504
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5775: real time      0.5812
    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  =     -1797.72259179 eV

  energy  without entropy=    -1797.72203024  energy(sigma->0) =    -1797.72231101
 
 d Force = 0.1758819E+00[ 0.117E+00, 0.234E+00]  d Energy = 0.1760017E+00-0.120E-03
 d Force =-0.9211846E+00[-0.119E+01,-0.657E+00]  d Ewald  =-0.9213010E+00 0.116E-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     3.568807    1.054902
  FORCE total and by dimension   18.271438    2.676388
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.722592  see above
  kinetic energy EKIN   =        11.501221
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.221371 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.986
    WAVPRE:  cpu time      0.1894: real time      0.1996
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135975.07 KBytes
  max/ min on nodes  :       6986.05       4315.42

    ORTHCH:  cpu time      0.2216: real time      0.2229
     LOOP+:  cpu time      8.5904: real time      8.6663


--------------------------------------- Iteration    418(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0611
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7615: real time      2.7817
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0495: real time      0.0499
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8855: real time      2.9067

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1764850E+00  (-0.2958410E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1620874 magnetization 

  free energy =  -0.179789907694E+04  energy without entropy=  -0.179789889798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      1.0631: real time      1.0721
    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      1.4754: real time      1.4870

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1762387E-02  (-0.2020023E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1613703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7054
  0.7054

  free energy =  -0.179790083932E+04  energy without entropy=  -0.179790069290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2269: real time      0.2283
  RMM-DIIS:  cpu time      1.2588: real time      1.2680
    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      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6678: real time      1.6797

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4559211E-03  (-0.4657292E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1610538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7513
  0.7513  0.7513

  free energy =  -0.179790129525E+04  energy without entropy=  -0.179790114432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      0.8711: real time      0.8788
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2284: real time      1.2383

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.6097594E-05  (-0.5567986E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1610538 magnetization 

  free energy =  -0.179790130134E+04  energy without entropy=  -0.179790114378E+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      0.5806: real time      0.5838
    FORCOR:  cpu time      0.1007: real time      0.1035
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.90130134 eV

  energy  without entropy=    -1797.90114378  energy(sigma->0) =    -1797.90122256
 
 d Force = 0.1786518E+00[ 0.118E+00, 0.239E+00]  d Energy = 0.1787096E+00-0.578E-04
 d Force =-0.1015325E+01[-0.129E+01,-0.737E+00]  d Ewald  =-0.1015446E+01 0.120E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.244002    1.040998
  FORCE total and by dimension   18.030623    2.655153
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.901301  see above
  kinetic energy EKIN   =        11.679291
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.222010 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.986
    WAVPRE:  cpu time      0.1845: real time      0.2213
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135966.68 KBytes
  max/ min on nodes  :       6984.44       4319.04

    ORTHCH:  cpu time      0.2218: real time      0.2231
     LOOP+:  cpu time      8.5874: real time      8.6910


--------------------------------------- Iteration    419(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7300: real time      2.7489
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8519: real time      2.8716

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1707355E+00  (-0.2534315E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1499331 magnetization 

  free energy =  -0.179807203072E+04  energy without entropy=  -0.179807200285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0878: real time      0.0883
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2285: real time      0.2301
  RMM-DIIS:  cpu time      1.0217: real time      1.0289
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4596: real time      1.4695

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1664730E-02  (-0.1864913E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1530442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6653
  0.6653

  free energy =  -0.179807369545E+04  energy without entropy=  -0.179807366578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2314: real time      0.2333
  RMM-DIIS:  cpu time      1.2342: real time      1.2431
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0489: real time      0.0491
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6441: real time      1.6559

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4031565E-03  (-0.4119687E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1547069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7650
  0.7650  0.7650

  free energy =  -0.179807409861E+04  energy without entropy=  -0.179807406887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2317: real time      0.2333
  RMM-DIIS:  cpu time      0.8694: real time      0.8758
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2287: real time      1.2374

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.6343937E-05  (-0.5206389E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1547069 magnetization 

  free energy =  -0.179807410495E+04  energy without entropy=  -0.179807407585E+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      0.5800: real time      0.5842
    FORCOR:  cpu time      0.1030: real time      0.1034
    FORHAR:  cpu time      0.0499: real time      0.0501
    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  =     -1798.07410495 eV

  energy  without entropy=    -1798.07407585  energy(sigma->0) =    -1798.07409040
 
 d Force = 0.1726787E+00[ 0.110E+00, 0.235E+00]  d Energy = 0.1728036E+00-0.125E-03
 d Force =-0.1158829E+01[-0.145E+01,-0.867E+00]  d Ewald  =-0.1158958E+01 0.129E-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     2.920408    1.027731
  FORCE total and by dimension   17.800830    2.663877
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.074105  see above
  kinetic energy EKIN   =        11.851412
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.222693 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.986
    WAVPRE:  cpu time      0.1897: real time      0.1997
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135971.10 KBytes
  max/ min on nodes  :       6982.88       4319.10

    ORTHCH:  cpu time      0.2205: real time      0.2220
     LOOP+:  cpu time      8.5214: real time      8.5926


--------------------------------------- Iteration    420(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8094: real time      2.8287
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9326: real time      2.9528

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1566996E+00  (-0.2230741E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1459674 magnetization 

  free energy =  -0.179823079825E+04  energy without entropy=  -0.179823078593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0658
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2298: real time      0.2311
  RMM-DIIS:  cpu time      1.0189: real time      1.0261
    ORTHCH:  cpu time      0.0553: real time      0.0555
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4302: real time      1.4445

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1628369E-02  (-0.1809884E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1463380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6670
  0.6670

  free energy =  -0.179823242662E+04  energy without entropy=  -0.179823241378E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2275: real time      0.2291
  RMM-DIIS:  cpu time      1.2239: real time      1.2336
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6299: real time      1.6422

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4083211E-03  (-0.4154946E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1465401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7449
  0.7449  0.7449

  free energy =  -0.179823283494E+04  energy without entropy=  -0.179823282227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2266: real time      0.2280
  RMM-DIIS:  cpu time      0.8503: real time      0.8562
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2048: real time      1.2131

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.1402575E-04  (-0.5288571E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1465401 magnetization 

  free energy =  -0.179823284896E+04  energy without entropy=  -0.179823283656E+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      0.5781: real time      0.5814
    FORCOR:  cpu time      0.1011: 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  =     -1798.23284896 eV

  energy  without entropy=    -1798.23283656  energy(sigma->0) =    -1798.23284276
 
 d Force = 0.1584931E+00[ 0.941E-01, 0.223E+00]  d Energy = 0.1587440E+00-0.251E-03
 d Force =-0.1347356E+01[-0.165E+01,-0.104E+01]  d Ewald  =-0.1347464E+01 0.108E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0735: 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     2.774686    1.016105
  FORCE total and by dimension   17.599451    2.652296
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.232849  see above
  kinetic energy EKIN   =        12.009406
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.223443 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   292.475
 mean temperature <T/S>/<1/S>  :   292.475

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.987
    WAVPRE:  cpu time      0.1946: real time      0.2482
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135967.40 KBytes
  max/ min on nodes  :       6984.51       4320.80

    ORTHCH:  cpu time      0.2639: real time      0.2653
     LOOP+:  cpu time      8.5752: real time      8.7008


--------------------------------------- Iteration    421(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.9988: real time      3.0206
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.1224: real time      3.1450

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1346776E+00  (-0.2462136E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1361436 magnetization 

  free energy =  -0.179836751250E+04  energy without entropy=  -0.179836749440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0801: real time      0.0806
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2251: real time      0.2265
  RMM-DIIS:  cpu time      1.0128: real time      1.0199
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0519: real time      0.0539
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4408: real time      1.4522

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1921613E-02  (-0.2087511E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1385739 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6455
  0.6455

  free energy =  -0.179836943411E+04  energy without entropy=  -0.179836941535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      1.2095: real time      1.2181
    ORTHCH:  cpu time      0.0564: real time      0.0567
       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      1.6173: real time      1.6283

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.5173835E-03  (-0.5212309E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1399714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7369
  0.7369  0.7369

  free energy =  -0.179836995149E+04  energy without entropy=  -0.179836993301E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2268: real time      0.2282
  RMM-DIIS:  cpu time      0.8734: real time      0.8794
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2285: real time      1.2367

 eigenvalue-minimisations  :  1241
 total energy-change (2. order) :-0.1858921E-04  (-0.5663449E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1399714 magnetization 

  free energy =  -0.179836997008E+04  energy without entropy=  -0.179836995203E+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      0.6323: real time      0.6409
    FORCOR:  cpu time      0.1011: real time      0.1014
    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  =     -1798.36997008 eV

  energy  without entropy=    -1798.36995203  energy(sigma->0) =    -1798.36996105
 
 d Force = 0.1368500E+00[ 0.708E-01, 0.203E+00]  d Energy = 0.1371211E+00-0.271E-03
 d Force =-0.1573633E+01[-0.189E+01,-0.126E+01]  d Ewald  =-0.1573719E+01 0.868E-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     2.751251    1.006474
  FORCE total and by dimension   17.432641    2.616464
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.369970  see above
  kinetic energy EKIN   =        12.145834
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.224136 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.989
    WAVPRE:  cpu time      0.1910: real time      0.2008
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135968.37 KBytes
  max/ min on nodes  :       6986.49       4320.56

    ORTHCH:  cpu time      0.2679: real time      0.2693
     LOOP+:  cpu time      8.8441: real time      8.9230


--------------------------------------- Iteration    422(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0628
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.7546: real time      2.7745
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0496: real time      0.0500
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8810: real time      2.9019

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1067971E+00  (-0.3134813E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1313723 magnetization 

  free energy =  -0.179847674857E+04  energy without entropy=  -0.179847672183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2279: real time      0.2295
  RMM-DIIS:  cpu time      1.0139: real time      1.0212
    ORTHCH:  cpu time      0.0546: real time      0.0550
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4227: real time      1.4327

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1861028E-02  (-0.1990643E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1318828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6476
  0.6476

  free energy =  -0.179847860959E+04  energy without entropy=  -0.179847858212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2257: real time      0.2270
  RMM-DIIS:  cpu time      1.2065: real time      1.2152
    ORTHCH:  cpu time      0.0589: real time      0.0597
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6142: real time      1.6257

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4510512E-03  (-0.4528392E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1321210 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7187
  0.7187  0.7187

  free energy =  -0.179847906064E+04  energy without entropy=  -0.179847903362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      0.8526: real time      0.8589
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.2100: real time      1.2185

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.2363969E-04  (-0.5294220E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1321210 magnetization 

  free energy =  -0.179847908428E+04  energy without entropy=  -0.179847905772E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5808: real time      0.5841
    FORCOR:  cpu time      0.1015: real time      0.1058
    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  =     -1798.47908428 eV

  energy  without entropy=    -1798.47905772  energy(sigma->0) =    -1798.47907100
 
 d Force = 0.1088864E+00[ 0.416E-01, 0.176E+00]  d Energy = 0.1091142E+00-0.228E-03
 d Force =-0.1827827E+01[-0.215E+01,-0.150E+01]  d Ewald  =-0.1827870E+01 0.432E-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     2.776834    0.999533
  FORCE total and by dimension   17.312413    2.575377
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.479084  see above
  kinetic energy EKIN   =        12.254394
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.224690 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.992
    WAVPRE:  cpu time      0.1842: real time      0.2231
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135967.32 KBytes
  max/ min on nodes  :       6986.66       4322.20

    ORTHCH:  cpu time      0.2235: real time      0.2247
     LOOP+:  cpu time      8.4616: real time      8.5656


--------------------------------------- Iteration    423(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.8321: real time      2.8514
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0503: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9579: real time      2.9787

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.7368192E-01  (-0.3242966E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1226807 magnetization 

  free energy =  -0.179855274256E+04  energy without entropy=  -0.179855270437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0627
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2339: real time      0.2353
  RMM-DIIS:  cpu time      1.0185: real time      1.0254
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4340: real time      1.4448

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2074174E-02  (-0.2188694E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1245103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6282
  0.6282

  free energy =  -0.179855481674E+04  energy without entropy=  -0.179855477810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2533: real time      0.2547
  RMM-DIIS:  cpu time      1.2493: real time      1.2583
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6819: real time      1.6937

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4984533E-03  (-0.4975447E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1256400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6929
  0.6929  0.6929

  free energy =  -0.179855531519E+04  energy without entropy=  -0.179855527711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      0.8715: real time      0.8777
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2289: real time      1.2373

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.3053140E-04  (-0.5815006E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1256400 magnetization 

  free energy =  -0.179855534572E+04  energy without entropy=  -0.179855530822E+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      0.5769: real time      0.5804
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1798.55534572 eV

  energy  without entropy=    -1798.55530822  energy(sigma->0) =    -1798.55532697
 
 d Force = 0.7595689E-01[ 0.756E-02, 0.144E+00]  d Energy = 0.7626144E-01-0.305E-03
 d Force =-0.2098421E+01[-0.243E+01,-0.177E+01]  d Ewald  =-0.2098418E+01-0.269E-05


--------------------------------------------------------------------------------------------------------


    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     2.769419    0.996001
  FORCE total and by dimension   17.251249    2.540773
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.555346  see above
  kinetic energy EKIN   =        12.330143
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.225203 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.995
    WAVPRE:  cpu time      0.1874: real time      0.1996
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135957.86 KBytes
  max/ min on nodes  :       6985.93       4322.65

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.6357: real time      8.7113


--------------------------------------- Iteration    424(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.8607: real time      2.8803
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9854: real time      3.0059

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.3742538E-01  (-0.2776316E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1180028 magnetization 

  free energy =  -0.179859274058E+04  energy without entropy=  -0.179859269010E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0617
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2284: real time      0.2297
  RMM-DIIS:  cpu time      1.0157: real time      1.0234
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4256: real time      1.4365

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1977715E-02  (-0.2078717E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1183032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6026
  0.6026

  free energy =  -0.179859471829E+04  energy without entropy=  -0.179859466794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2261: real time      0.2276
  RMM-DIIS:  cpu time      1.2333: real time      1.2421
    ORTHCH:  cpu time      0.0563: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6387: real time      1.6502

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4946061E-03  (-0.4922455E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1185076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6711
  0.6711  0.6711

  free energy =  -0.179859521290E+04  energy without entropy=  -0.179859516300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2265: real time      0.2278
  RMM-DIIS:  cpu time      0.8460: real time      0.8519
    ORTHCH:  cpu time      0.0556: real time      0.0558
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.1999: real time      1.2079

 eigenvalue-minimisations  :  1201
 total energy-change (2. order) :-0.3022378E-04  (-0.5397688E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1185076 magnetization 

  free energy =  -0.179859524312E+04  energy without entropy=  -0.179859519367E+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      0.5802: real time      0.5834
    FORCOR:  cpu time      0.1012: real time      0.1017
    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  =     -1798.59524312 eV

  energy  without entropy=    -1798.59519367  energy(sigma->0) =    -1798.59521840
 
 d Force = 0.3953814E-01[-0.296E-01, 0.109E+00]  d Energy = 0.3989740E-01-0.359E-03
 d Force =-0.2371966E+01[-0.271E+01,-0.203E+01]  d Ewald  =-0.2371913E+01-0.532E-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     2.830088    0.996193
  FORCE total and by dimension   17.254577    2.469019
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.595243  see above
  kinetic energy EKIN   =        12.369601
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.225642 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1839: real time      0.2328
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135957.52 KBytes
  max/ min on nodes  :       6986.30       4321.77

    ORTHCH:  cpu time      0.2227: real time      0.2240
     LOOP+:  cpu time      8.5800: real time      8.6900


--------------------------------------- Iteration    425(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.9059: real time      2.9261
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0312: real time      3.0522

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.5119891E-03  (-0.2489232E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1109908 magnetization 

  free energy =  -0.179859470091E+04  energy without entropy=  -0.179859463934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0745: real time      0.0750
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2309: real time      0.2323
  RMM-DIIS:  cpu time      1.0589: real time      1.0659
    ORTHCH:  cpu time      0.0559: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4841: real time      1.4940

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1879876E-02  (-0.2010727E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1119473 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5853
  0.5853

  free energy =  -0.179859658078E+04  energy without entropy=  -0.179859651899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2256: real time      0.2269
  RMM-DIIS:  cpu time      1.2104: real time      1.2199
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6162: real time      1.6281

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4759147E-03  (-0.4802314E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1125744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7105
  0.7105  0.7105

  free energy =  -0.179859705670E+04  energy without entropy=  -0.179859699538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2261: real time      0.2275
  RMM-DIIS:  cpu time      0.8512: real time      0.8581
    ORTHCH:  cpu time      0.0555: real time      0.0559
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2049: real time      1.2141

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.2112144E-04  (-0.5490285E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1125744 magnetization 

  free energy =  -0.179859707782E+04  energy without entropy=  -0.179859701701E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5779: real time      0.5814
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.59707782 eV

  energy  without entropy=    -1798.59701701  energy(sigma->0) =    -1798.59704742
 
 d Force = 0.1352169E-02[-0.682E-01, 0.709E-01]  d Energy = 0.1834699E-02-0.483E-03
 d Force =-0.2634404E+01[-0.297E+01,-0.230E+01]  d Ewald  =-0.2634299E+01-0.105E-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     2.932585    1.000419
  FORCE total and by dimension   17.327761    2.362889
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.597078  see above
  kinetic energy EKIN   =        12.371010
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.226067 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.002
    WAVPRE:  cpu time      0.1918: real time      0.2019
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135964.71 KBytes
  max/ min on nodes  :       6987.80       4320.64

    ORTHCH:  cpu time      0.2228: real time      0.2244
     LOOP+:  cpu time      8.6708: real time      8.7431


--------------------------------------- Iteration    426(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7707: real time      2.7899
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8952: real time      2.9152

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.3853359E-01  (-0.3151372E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1069823 magnetization 

  free energy =  -0.179855852311E+04  energy without entropy=  -0.179855845331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0918
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2247: real time      0.2262
  RMM-DIIS:  cpu time      1.0132: real time      1.0202
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4506: real time      1.4603

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1999210E-02  (-0.2117160E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1065990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5892
  0.5892

  free energy =  -0.179856052232E+04  energy without entropy=  -0.179856045333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      1.2239: real time      1.2322
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6336: real time      1.6444

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4545780E-03  (-0.4550352E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1063897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7501
  0.7501  0.7501

  free energy =  -0.179856097689E+04  energy without entropy=  -0.179856090824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2263: real time      0.2277
  RMM-DIIS:  cpu time      0.8644: real time      0.8712
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.2184: real time      1.2274

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.2944699E-04  (-0.5806992E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1063897 magnetization 

  free energy =  -0.179856100634E+04  energy without entropy=  -0.179856093738E+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      0.5804: real time      0.5836
    FORCOR:  cpu time      0.1004: real time      0.1007
    FORHAR:  cpu time      0.0489: real time      0.0535
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.56100634 eV

  energy  without entropy=    -1798.56093738  energy(sigma->0) =    -1798.56097186
 
 d Force =-0.3657095E-01[-0.106E+00, 0.327E-01]  d Energy =-0.3607148E-01-0.499E-03
 d Force =-0.2871334E+01[-0.321E+01,-0.253E+01]  d Ewald  =-0.2871182E+01-0.152E-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     2.997063    1.008658
  FORCE total and by dimension   17.470464    2.562263
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.561006  see above
  kinetic energy EKIN   =        12.334633
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.226373 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.005
    WAVPRE:  cpu time      0.1841: real time      0.2226
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135965.46 KBytes
  max/ min on nodes  :       6987.87       4319.57

    ORTHCH:  cpu time      0.2308: real time      0.2322
     LOOP+:  cpu time      8.5359: real time      8.6387


--------------------------------------- Iteration    427(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7723: real time      2.7909
       DOS:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8978: real time      2.9173

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.7440504E-01  (-0.2591855E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1006641 magnetization 

  free energy =  -0.179848657185E+04  energy without entropy=  -0.179848649969E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0663
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.0733: real time      1.0841
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4853: real time      1.5032

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1899986E-02  (-0.1991103E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1009788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6121
  0.6121

  free energy =  -0.179848847184E+04  energy without entropy=  -0.179848840070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2273: real time      0.2291
  RMM-DIIS:  cpu time      1.2158: real time      1.2244
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6248: real time      1.6363

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4440761E-03  (-0.4437859E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1012673 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6972
  0.6972  0.6972

  free energy =  -0.179848891592E+04  energy without entropy=  -0.179848884458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      0.8365: real time      0.8423
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1933: real time      1.2012

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.2842589E-04  (-0.5122383E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1012673 magnetization 

  free energy =  -0.179848894434E+04  energy without entropy=  -0.179848887250E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.6150: real time      0.6186
    FORCOR:  cpu time      0.1003: 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  =     -1798.48894434 eV

  energy  without entropy=    -1798.48887250  energy(sigma->0) =    -1798.48890842
 
 d Force =-0.7245101E-01[-0.141E+00,-0.342E-02]  d Energy =-0.7206200E-01-0.389E-03
 d Force =-0.3069089E+01[-0.340E+01,-0.274E+01]  d Ewald  =-0.3068892E+01-0.197E-03


--------------------------------------------------------------------------------------------------------


    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     3.148905    1.020930
  FORCE total and by dimension   17.683028    2.751591
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.488944  see above
  kinetic energy EKIN   =        12.262511
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.226434 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.1897: real time      0.2003
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135970.81 KBytes
  max/ min on nodes  :       6985.73       4320.10

    ORTHCH:  cpu time      0.2221: real time      0.2233
     LOOP+:  cpu time      8.5722: real time      8.6507


--------------------------------------- Iteration    428(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.9171: real time      2.9363
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0494: real time      0.0498
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0409: real time      3.0612

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1067015E+00  (-0.2850831E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0966058 magnetization 

  free energy =  -0.179838221440E+04  energy without entropy=  -0.179838214552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0844: real time      0.0849
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2285: real time      0.2298
  RMM-DIIS:  cpu time      1.0196: real time      1.0268
    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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4543: real time      1.4639

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2102462E-02  (-0.2167972E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0962120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6590
  0.6590

  free energy =  -0.179838431686E+04  energy without entropy=  -0.179838424885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      1.2154: real time      1.2240
    ORTHCH:  cpu time      0.0591: real time      0.0597
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6288: real time      1.6401

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.5258536E-03  (-0.5246772E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0960948 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6969
  0.6969  0.6969

  free energy =  -0.179838484271E+04  energy without entropy=  -0.179838477421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2310: real time      0.2324
  RMM-DIIS:  cpu time      0.9071: real time      0.9139
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.2685: real time      1.2775

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.4012649E-04  (-0.5589855E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0960948 magnetization 

  free energy =  -0.179838488284E+04  energy without entropy=  -0.179838481372E+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      0.6163: real time      0.6231
    FORCOR:  cpu time      0.0998: real time      0.1071
    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  =     -1798.38488284 eV

  energy  without entropy=    -1798.38481372  energy(sigma->0) =    -1798.38484828
 
 d Force =-0.1045764E+00[-0.173E+00,-0.364E-01]  d Energy =-0.1040615E+00-0.515E-03
 d Force =-0.3215092E+01[-0.354E+01,-0.289E+01]  d Ewald  =-0.3214861E+01-0.231E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.376102    1.036659
  FORCE total and by dimension   17.955465    2.916121
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.384883  see above
  kinetic energy EKIN   =        12.158387
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.226496 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.009
    WAVPRE:  cpu time      0.1840: real time      0.2239
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135961.85 KBytes
  max/ min on nodes  :       6986.16       4320.62

    ORTHCH:  cpu time      0.2226: real time      0.2237
     LOOP+:  cpu time      8.7589: real time      8.8690


--------------------------------------- Iteration    429(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7263: real time      2.7459
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.8497: real time      2.8702

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1333310E+00  (-0.3718947E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0920281 magnetization 

  free energy =  -0.179825151176E+04  energy without entropy=  -0.179825145038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.0147: real time      1.0217
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4253: real time      1.4347

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2313791E-02  (-0.2391321E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0918748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6745
  0.6745

  free energy =  -0.179825382555E+04  energy without entropy=  -0.179825376541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2273: real time      0.2291
  RMM-DIIS:  cpu time      1.2101: real time      1.2187
    ORTHCH:  cpu time      0.0558: 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      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6165: real time      1.6279

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.5336136E-03  (-0.5302740E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0919191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6609
  0.6609  0.6609

  free energy =  -0.179825435917E+04  energy without entropy=  -0.179825429883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      0.8860: real time      0.8923
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2422: real time      1.2506

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.4480370E-04  (-0.6168046E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0919191 magnetization 

  free energy =  -0.179825440397E+04  energy without entropy=  -0.179825434324E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0501
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5765: real time      0.5800
    FORCOR:  cpu time      0.1020: real time      0.1023
    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  =     -1798.25440397 eV

  energy  without entropy=    -1798.25434324  energy(sigma->0) =    -1798.25437360
 
 d Force =-0.1309553E+00[-0.198E+00,-0.640E-01]  d Energy =-0.1304789E+00-0.476E-03
 d Force =-0.3298615E+01[-0.362E+01,-0.298E+01]  d Ewald  =-0.3298364E+01-0.250E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.558257    1.055318
  FORCE total and by dimension   18.278651    3.051472
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.254404  see above
  kinetic energy EKIN   =        12.027990
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.226414 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.010
    WAVPRE:  cpu time      0.1916: real time      0.2025
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135959.95 KBytes
  max/ min on nodes  :       6985.66       4318.77

    ORTHCH:  cpu time      0.2216: real time      0.2230
     LOOP+:  cpu time      8.4699: real time      8.5403


--------------------------------------- Iteration    430(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1036: real time      0.1043
    SETDIJ:  cpu time      0.0192: real time      0.0192
     EDDAV:  cpu time      2.6731: real time      2.6928
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8489: real time      2.8696

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.1523122E+00  (-0.3434701E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0892597 magnetization 

  free energy =  -0.179810204692E+04  energy without entropy=  -0.179810199849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0613
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.0199: real time      1.0269
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4289: real time      1.4393

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2213829E-02  (-0.2275456E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0881344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5937
  0.5937

  free energy =  -0.179810426075E+04  energy without entropy=  -0.179810421391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2265: real time      0.2279
  RMM-DIIS:  cpu time      1.7879: real time      1.8006
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1939: real time      2.2091

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.5111907E-03  (-0.5074392E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0875840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5972
  0.5972  0.5972

  free energy =  -0.179810477194E+04  energy without entropy=  -0.179810472483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0585
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2253: real time      0.2266
  RMM-DIIS:  cpu time      0.8847: real time      0.8913
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2365: real time      1.2452

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.4590124E-04  (-0.6071955E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0875840 magnetization 

  free energy =  -0.179810481784E+04  energy without entropy=  -0.179810477002E+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      0.6017: real time      0.6087
    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  =     -1798.10481784 eV

  energy  without entropy=    -1798.10477002  energy(sigma->0) =    -1798.10479393
 
 d Force =-0.1501715E+00[-0.216E+00,-0.847E-01]  d Energy =-0.1495861E+00-0.585E-03
 d Force =-0.3311543E+01[-0.362E+01,-0.300E+01]  d Ewald  =-0.3311290E+01-0.253E-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     3.688066    1.076152
  FORCE total and by dimension   18.639498    3.293214
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.104818  see above
  kinetic energy EKIN   =        11.878461
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.226357 eV

  maximum distance moved by ions :      0.19E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   316.006
 mean temperature <T/S>/<1/S>  :   316.006

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.010
    WAVPRE:  cpu time      0.1931: real time      0.2515
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135966.32 KBytes
  max/ min on nodes  :       6986.34       4317.50

    ORTHCH:  cpu time      0.2227: real time      0.2242
     LOOP+:  cpu time      9.0685: real time      9.1955


--------------------------------------- Iteration    431(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.6793: real time      2.6995
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      2.8031: real time      2.8242

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.1628534E+00  (-0.2857034E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0845247 magnetization 

  free energy =  -0.179794191852E+04  energy without entropy=  -0.179794188423E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0613
    SETDIJ:  cpu time      0.0110: real time      0.0116
    EDDIAG:  cpu time      0.2287: real time      0.2300
  RMM-DIIS:  cpu time      1.1047: real time      1.1121
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5132: real time      1.5245

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2026335E-02  (-0.2116524E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0842113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5129
  0.5129

  free energy =  -0.179794394485E+04  energy without entropy=  -0.179794391037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2267: real time      0.2281
  RMM-DIIS:  cpu time      1.1991: real time      1.2082
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6052: real time      1.6169

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4562661E-03  (-0.4587939E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0841781 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6688
  0.6688  0.6688

  free energy =  -0.179794440112E+04  energy without entropy=  -0.179794436642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2266: real time      0.2283
  RMM-DIIS:  cpu time      0.8791: real time      0.8856
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.2352: real time      1.2442

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.2921976E-04  (-0.6010998E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0841781 magnetization 

  free energy =  -0.179794443034E+04  energy without entropy=  -0.179794439542E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0504
    FORLOC:  cpu time      0.0382: real time      0.0385
    FORNL :  cpu time      0.5796: real time      0.5831
    FORCOR:  cpu time      0.1011: 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  =     -1797.94443034 eV

  energy  without entropy=    -1797.94439542  energy(sigma->0) =    -1797.94441288
 
 d Force =-0.1609606E+00[-0.225E+00,-0.973E-01]  d Energy =-0.1603875E+00-0.573E-03
 d Force =-0.3248430E+01[-0.354E+01,-0.295E+01]  d Ewald  =-0.3248179E+01-0.251E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.771922    1.098392
  FORCE total and by dimension   19.024711    3.594693
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.944430  see above
  kinetic energy EKIN   =        11.718198
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.226232 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.009
    WAVPRE:  cpu time      0.1878: real time      0.2031
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135969.34 KBytes
  max/ min on nodes  :       6987.84       4316.02

    ORTHCH:  cpu time      0.2214: real time      0.2227
     LOOP+:  cpu time      8.4920: real time      8.5706


--------------------------------------- Iteration    432(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.8945: real time      2.9214
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0614: real time      0.0616
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0320: real time      3.0598

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1641894E+00  (-0.2523277E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0824497 magnetization 

  free energy =  -0.179778021177E+04  energy without entropy=  -0.179778018857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0628
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      1.0156: real time      1.0235
    ORTHCH:  cpu time      0.0555: real time      0.0559
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4277: real time      1.4380

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1984063E-02  (-0.2082240E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0811488 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5025
  0.5025

  free energy =  -0.179778219583E+04  energy without entropy=  -0.179778217351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      1.2096: real time      1.2182
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6170: real time      1.6282

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4836369E-03  (-0.4893181E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0804569 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7364
  0.7364  0.7364

  free energy =  -0.179778267947E+04  energy without entropy=  -0.179778265696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      0.8866: real time      0.8930
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2422: real time      1.2510

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.2091849E-04  (-0.5743411E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0804569 magnetization 

  free energy =  -0.179778270039E+04  energy without entropy=  -0.179778267716E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0500
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5808: real time      0.5844
    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  =     -1797.78270039 eV

  energy  without entropy=    -1797.78267716  energy(sigma->0) =    -1797.78268877
 
 d Force =-0.1622211E+00[-0.224E+00,-0.101E+00]  d Energy =-0.1617300E+00-0.491E-03
 d Force =-0.3107302E+01[-0.339E+01,-0.282E+01]  d Ewald  =-0.3107078E+01-0.224E-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     3.995788    1.120796
  FORCE total and by dimension   19.412760    3.834975
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.782700  see above
  kinetic energy EKIN   =        11.556693
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.226007 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.1840: real time      0.2302
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135955.23 KBytes
  max/ min on nodes  :       6990.03       4314.45

    ORTHCH:  cpu time      0.2232: real time      0.2244
     LOOP+:  cpu time      8.6499: real time      8.7642


--------------------------------------- Iteration    433(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.6745: real time      2.6930
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.7982: real time      2.8176

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.1556603E+00  (-0.3216186E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0781268 magnetization 

  free energy =  -0.179762701916E+04  energy without entropy=  -0.179762700498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0817: real time      0.0822
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2248: real time      0.2265
  RMM-DIIS:  cpu time      1.1045: real time      1.1117
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5318: real time      1.5417

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2084960E-02  (-0.2176349E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0778007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5678
  0.5678

  free energy =  -0.179762910412E+04  energy without entropy=  -0.179762909023E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2258: real time      0.2273
  RMM-DIIS:  cpu time      1.2062: real time      1.2160
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6109: real time      1.6233

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4882049E-03  (-0.4884751E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0776768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7540
  0.7540  0.7540

  free energy =  -0.179762959232E+04  energy without entropy=  -0.179762957835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2274: real time      0.2289
  RMM-DIIS:  cpu time      0.8832: real time      0.8896
    ORTHCH:  cpu time      0.0557: real time      0.0561
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2383: real time      1.2471

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.2537800E-04  (-0.5886115E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0776768 magnetization 

  free energy =  -0.179762961770E+04  energy without entropy=  -0.179762960349E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0471: real time      0.0472
    FORNL :  cpu time      0.5837: real time      0.5870
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.62961770 eV

  energy  without entropy=    -1797.62960349  energy(sigma->0) =    -1797.62961060
 
 d Force =-0.1535811E+00[-0.213E+00,-0.941E-01]  d Energy =-0.1530827E+00-0.498E-03
 d Force =-0.2889981E+01[-0.316E+01,-0.262E+01]  d Ewald  =-0.2889787E+01-0.194E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0951: real time      0.1037


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.177810    1.142493
  FORCE total and by dimension   19.788559    4.008018
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.629618  see above
  kinetic energy EKIN   =        11.403810
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.225808 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.2118: real time      0.2238
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135951.86 KBytes
  max/ min on nodes  :       6990.98       4313.80

    ORTHCH:  cpu time      0.2334: real time      0.2347
     LOOP+:  cpu time      8.5806: real time      8.6616


--------------------------------------- Iteration    434(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.6627: real time      2.6815
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.7870: real time      2.8067

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.1371293E+00  (-0.3122093E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0758760 magnetization 

  free energy =  -0.179749246299E+04  energy without entropy=  -0.179749245500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0654
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3022: real time      0.3038
  RMM-DIIS:  cpu time      1.0363: real time      1.0440
    ORTHCH:  cpu time      0.0561: 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      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5204: real time      1.5350

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1922482E-02  (-0.2000933E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0749957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7313
  0.7313

  free energy =  -0.179749438548E+04  energy without entropy=  -0.179749437764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2268: real time      0.2281
  RMM-DIIS:  cpu time      1.2044: real time      1.2129
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6110: real time      1.6220

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4294661E-03  (-0.4263178E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0745348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7909
  0.7909  0.7909

  free energy =  -0.179749481494E+04  energy without entropy=  -0.179749480704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      0.8972: real time      0.9041
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2526: real time      1.2616

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.4012876E-04  (-0.5609936E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0745348 magnetization 

  free energy =  -0.179749485507E+04  energy without entropy=  -0.179749484705E+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      0.6169: real time      0.6207
    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  =     -1797.49485507 eV

  energy  without entropy=    -1797.49484705  energy(sigma->0) =    -1797.49485106
 
 d Force =-0.1350998E+00[-0.192E+00,-0.778E-01]  d Energy =-0.1347626E+00-0.337E-03
 d Force =-0.2601951E+01[-0.287E+01,-0.234E+01]  d Ewald  =-0.2601791E+01-0.160E-03


--------------------------------------------------------------------------------------------------------


    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     4.314045    1.162240
  FORCE total and by dimension   20.130590    4.112656
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.494855  see above
  kinetic energy EKIN   =        11.269341
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.225514 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1942: real time      0.2050
    FEWALD:  cpu time      0.0152: real time      0.0153

 real space projection operators:
  total allocation   :     135949.71 KBytes
  max/ min on nodes  :       6992.15       4316.55

    ORTHCH:  cpu time      0.2775: real time      0.2809
     LOOP+:  cpu time      8.6108: real time      8.6907


--------------------------------------- Iteration    435(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0661
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7582: real time      2.7772
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8866: real time      2.9064

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1094981E+00  (-0.1924267E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0721562 magnetization 

  free energy =  -0.179738531688E+04  energy without entropy=  -0.179738531267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0860: real time      0.0864
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2302: real time      0.2318
  RMM-DIIS:  cpu time      1.0212: real time      1.0282
    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      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4590: real time      1.4687

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1763725E-02  (-0.1831099E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0718346 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7559
  0.7559

  free energy =  -0.179738708060E+04  energy without entropy=  -0.179738707638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2328: real time      0.2343
  RMM-DIIS:  cpu time      1.2714: real time      1.2868
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6842: real time      1.7020

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4464820E-03  (-0.4512883E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0718173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6528
  0.6528  0.6528

  free energy =  -0.179738752709E+04  energy without entropy=  -0.179738752285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      0.8804: real time      0.8863
    ORTHCH:  cpu time      0.0566: real time      0.0571
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2371: real time      1.2455

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.3593422E-04  (-0.4734881E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0718173 magnetization 

  free energy =  -0.179738756302E+04  energy without entropy=  -0.179738755878E+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      0.5769: real time      0.5802
    FORCOR:  cpu time      0.1007: 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  =     -1797.38756302 eV

  energy  without entropy=    -1797.38755878  energy(sigma->0) =    -1797.38756090
 
 d Force =-0.1075692E+00[-0.163E+00,-0.521E-01]  d Energy =-0.1072921E+00-0.277E-03
 d Force =-0.2252932E+01[-0.251E+01,-0.200E+01]  d Ewald  =-0.2252819E+01-0.113E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0750: 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     4.406820    1.179095
  FORCE total and by dimension   20.422530    4.146798
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.387563  see above
  kinetic energy EKIN   =        11.162296
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.225267 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1913: real time      0.2011
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135938.66 KBytes
  max/ min on nodes  :       6992.94       4317.25

    ORTHCH:  cpu time      0.2231: real time      0.2245
     LOOP+:  cpu time      8.6012: real time      8.6776


--------------------------------------- Iteration    436(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.6868: real time      2.7063
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8104: real time      2.8306

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.7422761E-01  (-0.2611358E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0694303 magnetization 

  free energy =  -0.179731329948E+04  energy without entropy=  -0.179731329741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2329: real time      0.2343
  RMM-DIIS:  cpu time      1.0187: real time      1.0258
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4330: real time      1.4426

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1661370E-02  (-0.1703445E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0687689 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6163
  0.6163

  free energy =  -0.179731496085E+04  energy without entropy=  -0.179731495877E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      1.2089: real time      1.2178
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6214: real time      1.6329

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3698352E-03  (-0.3707896E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0684709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6127
  0.6127  0.6127

  free energy =  -0.179731533068E+04  energy without entropy=  -0.179731532859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2329: real time      0.2343
  RMM-DIIS:  cpu time      0.8401: real time      0.8464
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2011: real time      1.2096

 eigenvalue-minimisations  :  1201
 total energy-change (2. order) :-0.3585896E-04  (-0.4695978E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0684709 magnetization 

  free energy =  -0.179731536654E+04  energy without entropy=  -0.179731536445E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.6045: real time      0.6079
    FORCOR:  cpu time      0.0996: real time      0.1118
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.31536654 eV

  energy  without entropy=    -1797.31536445  energy(sigma->0) =    -1797.31536549
 
 d Force =-0.7250611E-01[-0.126E+00,-0.186E-01]  d Energy =-0.7219648E-01-0.310E-03
 d Force =-0.1855782E+01[-0.211E+01,-0.160E+01]  d Ewald  =-0.1855704E+01-0.788E-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     4.462633    1.191873
  FORCE total and by dimension   20.643847    4.113054
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.315367  see above
  kinetic energy EKIN   =        11.090157
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.225209 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1840: real time      0.2219
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135946.77 KBytes
  max/ min on nodes  :       6998.31       4316.55

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.4199: real time      8.5337


--------------------------------------- Iteration    437(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7821: real time      2.8015
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9068: real time      2.9270

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.3378771E-01  (-0.2220354E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0653517 magnetization 

  free energy =  -0.179728154297E+04  energy without entropy=  -0.179728154200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0614
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.0784: real time      1.0854
    ORTHCH:  cpu time      0.0555: real time      0.0559
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0504: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4883: real time      1.4986

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1612084E-02  (-0.1681380E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0655477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5116
  0.5116

  free energy =  -0.179728315505E+04  energy without entropy=  -0.179728315407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2271: real time      0.2285
  RMM-DIIS:  cpu time      1.2096: real time      1.2183
    ORTHCH:  cpu time      0.0545: real time      0.0548
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6165: real time      1.6275

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4077785E-03  (-0.4121888E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0657123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7239
  0.7239  0.7239

  free energy =  -0.179728356283E+04  energy without entropy=  -0.179728356185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2260: real time      0.2274
  RMM-DIIS:  cpu time      0.8562: real time      0.8632
    ORTHCH:  cpu time      0.0548: real time      0.0552
       DOS:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.2099: real time      1.2191

 eigenvalue-minimisations  :  1185
 total energy-change (2. order) :-0.1836260E-04  (-0.4529149E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0657123 magnetization 

  free energy =  -0.179728358120E+04  energy without entropy=  -0.179728358022E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5794: real time      0.5828
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.28358120 eV

  energy  without entropy=    -1797.28358022  energy(sigma->0) =    -1797.28358071
 
 d Force =-0.3207988E-01[-0.851E-01, 0.209E-01]  d Energy =-0.3178534E-01-0.295E-03
 d Force =-0.1426728E+01[-0.168E+01,-0.117E+01]  d Ewald  =-0.1426669E+01-0.584E-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     4.493353    1.199815
  FORCE total and by dimension   20.781398    4.215533
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.283581  see above
  kinetic energy EKIN   =        11.058247
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.225334 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1893: real time      0.2002
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135954.34 KBytes
  max/ min on nodes  :       7000.43       4317.45

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.5581: real time      8.6295


--------------------------------------- Iteration    438(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.6938: real time      2.7133
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8173: real time      2.8376

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.8716829E-02  (-0.2865297E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0629748 magnetization 

  free energy =  -0.179729227966E+04  energy without entropy=  -0.179729227924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0615
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.0521: real time      1.0592
    ORTHCH:  cpu time      0.0558: real time      0.0562
       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      1.4617: real time      1.4720

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1831328E-02  (-0.1908578E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0625293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5359
  0.5359

  free energy =  -0.179729411099E+04  energy without entropy=  -0.179729411056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      1.2145: real time      1.2230
    ORTHCH:  cpu time      0.0552: real time      0.0554
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6200: real time      1.6308

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4561307E-03  (-0.4580137E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0622470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7878
  0.7878  0.7878

  free energy =  -0.179729456712E+04  energy without entropy=  -0.179729456669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      0.8624: real time      0.8686
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2181: real time      1.2267

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.2587058E-04  (-0.5539767E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0622470 magnetization 

  free energy =  -0.179729459299E+04  energy without entropy=  -0.179729459256E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0385: real time      0.0385
    FORNL :  cpu time      0.5813: real time      0.5844
    FORCOR:  cpu time      0.1012: 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  =     -1797.29459299 eV

  energy  without entropy=    -1797.29459256  energy(sigma->0) =    -1797.29459278
 
 d Force = 0.1073179E-01[-0.422E-01, 0.636E-01]  d Energy = 0.1101180E-01-0.280E-03
 d Force =-0.9841922E+00[-0.124E+01,-0.728E+00]  d Ewald  =-0.9841453E+00-0.469E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: 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     4.502050    1.202421
  FORCE total and by dimension   20.826541    4.276075
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0112

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.294593  see above
  kinetic energy EKIN   =        11.068931
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.225662 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.987
    WAVPRE:  cpu time      0.1852: real time      0.2304
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135953.55 KBytes
  max/ min on nodes  :       7000.74       4318.66

    ORTHCH:  cpu time      0.2246: real time      0.2258
     LOOP+:  cpu time      8.4534: real time      8.5713


--------------------------------------- Iteration    439(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0619
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8785: real time      2.8991
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0059: real time      3.0274

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.5033955E-01  (-0.2573480E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0585624 magnetization 

  free energy =  -0.179734490667E+04  energy without entropy=  -0.179734490649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.0267: real time      1.0344
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0512: real time      0.0514
    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) :-0.1848329E-02  (-0.1903802E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0591433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5753
  0.5753

  free energy =  -0.179734675500E+04  energy without entropy=  -0.179734675482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2268: real time      0.2307
  RMM-DIIS:  cpu time      1.2139: real time      1.2226
    ORTHCH:  cpu time      0.0556: real time      0.0558
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6208: real time      1.6344

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4759767E-03  (-0.4758485E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0595237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6994
  0.6994  0.6994

  free energy =  -0.179734723098E+04  energy without entropy=  -0.179734723079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      0.8480: real time      0.8540
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2025: real time      1.2107

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.3405935E-04  (-0.5202903E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0595237 magnetization 

  free energy =  -0.179734726504E+04  energy without entropy=  -0.179734726485E+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      0.5774: real time      0.5812
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.34726504 eV

  energy  without entropy=    -1797.34726485  energy(sigma->0) =    -1797.34726495
 
 d Force = 0.5244162E-01[-0.131E-02, 0.106E+00]  d Energy = 0.5267205E-01-0.230E-03
 d Force =-0.5470166E+00[-0.810E+00,-0.284E+00]  d Ewald  =-0.5469708E+00-0.458E-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     4.665130    1.199695
  FORCE total and by dimension   20.779326    4.229491
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.347265  see above
  kinetic energy EKIN   =        11.121112
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.226153 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.984
    WAVPRE:  cpu time      0.1895: real time      0.2003
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135957.20 KBytes
  max/ min on nodes  :       7002.38       4318.99

    ORTHCH:  cpu time      0.2215: real time      0.2228
     LOOP+:  cpu time      8.5992: real time      8.6753


--------------------------------------- Iteration    440(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0586
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.6737: real time      2.6924
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.7956: real time      2.8152

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.8799878E-01  (-0.2416210E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0558551 magnetization 

  free energy =  -0.179743522976E+04  energy without entropy=  -0.179743522969E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0950: real time      0.0955
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2247: real time      0.2262
  RMM-DIIS:  cpu time      1.0427: real time      1.0498
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4835: real time      1.4933

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1575593E-02  (-0.1625958E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0559889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6768
  0.6768

  free energy =  -0.179743680536E+04  energy without entropy=  -0.179743680528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.2063: real time      1.2154
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6133: real time      1.6248

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3737234E-03  (-0.3717792E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0559817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6728
  0.6728  0.6728

  free energy =  -0.179743717908E+04  energy without entropy=  -0.179743717900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      0.8463: real time      0.8523
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2012: real time      1.2094

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.3468823E-04  (-0.4602219E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0559817 magnetization 

  free energy =  -0.179743721377E+04  energy without entropy=  -0.179743721369E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6295: real time      0.6328
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.43721377 eV

  energy  without entropy=    -1797.43721369  energy(sigma->0) =    -1797.43721373
 
 d Force = 0.8969181E-01[ 0.344E-01, 0.145E+00]  d Energy = 0.8994873E-01-0.257E-03
 d Force =-0.1332266E+00[-0.407E+00, 0.141E+00]  d Ewald  =-0.1331806E+00-0.461E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0905: real time      0.0909


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.788135    1.192377
  FORCE total and by dimension   20.652579    4.082579
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.437214  see above
  kinetic energy EKIN   =        11.210361
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.226853 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   291.493
 mean temperature <T/S>/<1/S>  :   291.493

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.981
    WAVPRE:  cpu time      0.1916: real time      0.2599
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135956.80 KBytes
  max/ min on nodes  :       7004.16       4318.60

    ORTHCH:  cpu time      0.2225: real time      0.2238
     LOOP+:  cpu time      8.4959: real time      8.6257


--------------------------------------- Iteration    441(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8349: real time      2.8570
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9580: real time      2.9809

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1179816E+00  (-0.1640685E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0513391 magnetization 

  free energy =  -0.179755516073E+04  energy without entropy=  -0.179755516070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0652
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2348: real time      0.2362
  RMM-DIIS:  cpu time      1.0144: real time      1.0221
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4324: real time      1.4466

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1446715E-02  (-0.1517304E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0526337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7044
  0.7044

  free energy =  -0.179755660744E+04  energy without entropy=  -0.179755660741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2325: real time      0.2342
  RMM-DIIS:  cpu time      1.2415: real time      1.2508
    ORTHCH:  cpu time      0.0648: real time      0.0652
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6624: real time      1.6745

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.3906688E-03  (-0.3934932E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0533206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6366
  0.6366  0.6366

  free energy =  -0.179755699811E+04  energy without entropy=  -0.179755699808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2331: real time      0.2346
  RMM-DIIS:  cpu time      0.8255: real time      0.8326
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1864: real time      1.1958

 eigenvalue-minimisations  :  1156
 total energy-change (2. order) :-0.2742368E-04  (-0.3979522E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0533206 magnetization 

  free energy =  -0.179755702553E+04  energy without entropy=  -0.179755702550E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0537: real time      0.0540
    FORLOC:  cpu time      0.0497: real time      0.0498
    FORNL :  cpu time      0.6816: real time      0.6896
    FORCOR:  cpu time      0.1009: real time      0.1015
    FORHAR:  cpu time      0.0621: real time      0.0624
    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  =     -1797.55702553 eV

  energy  without entropy=    -1797.55702550  energy(sigma->0) =    -1797.55702552
 
 d Force = 0.1195391E+00[ 0.619E-01, 0.177E+00]  d Energy = 0.1198118E+00-0.273E-03
 d Force = 0.2420997E+00[-0.451E-01, 0.529E+00]  d Ewald  = 0.2421360E+00-0.364E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0932: 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     4.821915    1.181375
  FORCE total and by dimension   20.462022    4.052473
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.557026  see above
  kinetic energy EKIN   =        11.329329
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.227697 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.981
    WAVPRE:  cpu time      0.1842: real time      0.2266
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135971.15 KBytes
  max/ min on nodes  :       7007.10       4318.86

    ORTHCH:  cpu time      0.2231: real time      0.2245
     LOOP+:  cpu time      8.7176: real time      8.8335


--------------------------------------- Iteration    442(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0590
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7460: real time      2.7658
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8685: real time      2.8895

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1382595E+00  (-0.2394154E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0494990 magnetization 

  free energy =  -0.179769525761E+04  energy without entropy=  -0.179769525760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0861: real time      0.0866
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2238: real time      0.2252
  RMM-DIIS:  cpu time      1.0167: real time      1.0237
    ORTHCH:  cpu time      0.0553: real time      0.0556
       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      1.4475: real time      1.4571

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1582405E-02  (-0.1655574E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0500497 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6468
  0.6468

  free energy =  -0.179769684001E+04  energy without entropy=  -0.179769684000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      1.2440: real time      1.2544
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6522: real time      1.6651

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.3857025E-03  (-0.3888847E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0502307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6535
  0.6535  0.6535

  free energy =  -0.179769722571E+04  energy without entropy=  -0.179769722570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0695
    SETDIJ:  cpu time      0.0143: real time      0.0143
    EDDIAG:  cpu time      0.2602: real time      0.2620
  RMM-DIIS:  cpu time      0.8585: real time      0.8649
    ORTHCH:  cpu time      0.0590: real time      0.0593
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2615: real time      1.2705

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.2768647E-04  (-0.4495394E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0502307 magnetization 

  free energy =  -0.179769725340E+04  energy without entropy=  -0.179769725339E+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      0.5778: real time      0.5819
    FORCOR:  cpu time      0.1004: real time      0.1008
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.69725340 eV

  energy  without entropy=    -1797.69725339  energy(sigma->0) =    -1797.69725339
 
 d Force = 0.1398768E+00[ 0.797E-01, 0.200E+00]  d Energy = 0.1402279E+00-0.351E-03
 d Force = 0.5680533E+00[ 0.267E+00, 0.870E+00]  d Ewald  = 0.5680989E+00-0.456E-04


--------------------------------------------------------------------------------------------------------


    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     4.761911    1.168334
  FORCE total and by dimension   20.236144    4.001248
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.697253  see above
  kinetic energy EKIN   =        11.468577
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.228677 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.982
    WAVPRE:  cpu time      0.1851: real time      0.2178
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135967.37 KBytes
  max/ min on nodes  :       7008.09       4320.53

    ORTHCH:  cpu time      0.2242: real time      0.2256
     LOOP+:  cpu time      8.5598: real time      8.6600


--------------------------------------- Iteration    443(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7473: real time      2.7660
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8700: real time      2.8896

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1481070E+00  (-0.2663765E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0463130 magnetization 

  free energy =  -0.179784533269E+04  energy without entropy=  -0.179784533269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      1.0198: real time      1.0269
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4293: real time      1.4388

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1716947E-02  (-0.1800531E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0476871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6001
  0.6001

  free energy =  -0.179784704964E+04  energy without entropy=  -0.179784704963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2254: real time      0.2271
  RMM-DIIS:  cpu time      1.1988: real time      1.2168
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6038: real time      1.6245

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4126292E-03  (-0.4154511E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0484452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7080
  0.7080  0.7080

  free energy =  -0.179784746227E+04  energy without entropy=  -0.179784746226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      0.8611: real time      0.8673
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2172: real time      1.2256

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.2687472E-04  (-0.5039813E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0484452 magnetization 

  free energy =  -0.179784748914E+04  energy without entropy=  -0.179784748914E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0502
    FORLOC:  cpu time      0.0508: real time      0.0509
    FORNL :  cpu time      0.6132: real time      0.6170
    FORCOR:  cpu time      0.1004: real time      0.1007
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.84748914 eV

  energy  without entropy=    -1797.84748914  energy(sigma->0) =    -1797.84748914
 
 d Force = 0.1499250E+00[ 0.871E-01, 0.213E+00]  d Energy = 0.1502357E+00-0.311E-03
 d Force = 0.8391349E+00[ 0.523E+00, 0.115E+01]  d Ewald  = 0.8391681E+00-0.332E-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     4.608059    1.154666
  FORCE total and by dimension   19.999393    3.851665
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.847489  see above
  kinetic energy EKIN   =        11.617888
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.229601 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.985
    WAVPRE:  cpu time      0.1901: real time      0.2015
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135958.45 KBytes
  max/ min on nodes  :       7009.20       4320.84

    ORTHCH:  cpu time      0.2210: real time      0.2222
     LOOP+:  cpu time      8.5007: real time      8.5809


--------------------------------------- Iteration    444(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7285: real time      2.7479
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8514: real time      2.8717

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1479830E+00  (-0.2880508E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0453544 magnetization 

  free energy =  -0.179799544525E+04  energy without entropy=  -0.179799544525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0613
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2922: real time      0.2939
  RMM-DIIS:  cpu time      1.0218: real time      1.0289
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4937: real time      1.5042

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1824435E-02  (-0.1915394E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0459149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5637
  0.5637

  free energy =  -0.179799726969E+04  energy without entropy=  -0.179799726968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2268: real time      0.2282
  RMM-DIIS:  cpu time      1.2095: real time      1.2179
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6167: real time      1.6274

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4178647E-03  (-0.4217984E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0461250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7225
  0.7225  0.7225

  free energy =  -0.179799768755E+04  energy without entropy=  -0.179799768755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2268: real time      0.2282
  RMM-DIIS:  cpu time      0.9468: real time      0.9538
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3003: real time      1.3098

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.2463718E-04  (-0.5428336E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0461250 magnetization 

  free energy =  -0.179799771219E+04  energy without entropy=  -0.179799771219E+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      0.5809: real time      0.5841
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.99771219 eV

  energy  without entropy=    -1797.99771219  energy(sigma->0) =    -1797.99771219
 
 d Force = 0.1499053E+00[ 0.845E-01, 0.215E+00]  d Energy = 0.1502230E+00-0.318E-03
 d Force = 0.1055100E+01[ 0.726E+00, 0.138E+01]  d Ewald  = 0.1055120E+01-0.199E-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     4.368089    1.142245
  FORCE total and by dimension   19.784260    3.610722
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.997712  see above
  kinetic energy EKIN   =        11.767268
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.230444 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.990
    WAVPRE:  cpu time      0.1916: real time      0.2034
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135967.44 KBytes
  max/ min on nodes  :       7009.28       4321.05

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.6029: real time      8.6759


--------------------------------------- Iteration    445(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7637: real time      2.7832
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8879: real time      2.9083

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1390751E+00  (-0.2429074E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0428781 magnetization 

  free energy =  -0.179813676262E+04  energy without entropy=  -0.179813676262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.0146: real time      1.0216
    ORTHCH:  cpu time      0.0567: real time      0.0570
       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      1.4233: real time      1.4339

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1914993E-02  (-0.1993462E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0444244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5308
  0.5308

  free energy =  -0.179813867762E+04  energy without entropy=  -0.179813867762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      1.2077: real time      1.2162
    ORTHCH:  cpu time      0.0572: real time      0.0574
       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      1.6154: real time      1.6264

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.5128162E-03  (-0.5179856E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0453393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6965
  0.6965  0.6965

  free energy =  -0.179813919043E+04  energy without entropy=  -0.179813919043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2265: real time      0.2278
  RMM-DIIS:  cpu time      0.8801: real time      0.8862
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2336: real time      1.2419

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.2806304E-04  (-0.5688119E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0453393 magnetization 

  free energy =  -0.179813921850E+04  energy without entropy=  -0.179813921849E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0500
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5805: real time      0.5840
    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  =     -1798.13921850 eV

  energy  without entropy=    -1798.13921849  energy(sigma->0) =    -1798.13921849
 
 d Force = 0.1411305E+00[ 0.737E-01, 0.209E+00]  d Energy = 0.1415063E+00-0.376E-03
 d Force = 0.1221232E+01[ 0.882E+00, 0.156E+01]  d Ewald  = 0.1221240E+01-0.793E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.053252    1.132466
  FORCE total and by dimension   19.614879    3.288474
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.139218  see above
  kinetic energy EKIN   =        11.908017
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.231201 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.996
    WAVPRE:  cpu time      0.1887: real time      0.2059
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135956.36 KBytes
  max/ min on nodes  :       7009.45       4319.45

    ORTHCH:  cpu time      0.2220: real time      0.2233
     LOOP+:  cpu time      8.4954: real time      8.5723


--------------------------------------- Iteration    446(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.8681: real time      2.8871
       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      2.9914: real time      3.0113

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1242195E+00  (-0.3279141E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0440454 magnetization 

  free energy =  -0.179826340989E+04  energy without entropy=  -0.179826340989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2311: real time      0.2330
  RMM-DIIS:  cpu time      1.0150: real time      1.0219
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0015: 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      1.4271: real time      1.4371

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1856348E-02  (-0.1946621E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0443152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5936
  0.5936

  free energy =  -0.179826526624E+04  energy without entropy=  -0.179826526624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2286: real time      0.2308
  RMM-DIIS:  cpu time      1.2090: real time      1.2172
    ORTHCH:  cpu time      0.0567: real time      0.0571
       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      1.6176: real time      1.6290

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4121695E-03  (-0.4163181E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0443525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7414
  0.7414  0.7414

  free energy =  -0.179826567841E+04  energy without entropy=  -0.179826567841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2276: real time      0.2289
  RMM-DIIS:  cpu time      0.8839: real time      0.8900
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2395: real time      1.2477

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) :-0.2629094E-04  (-0.5516462E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0443525 magnetization 

  free energy =  -0.179826570470E+04  energy without entropy=  -0.179826570470E+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      0.5824: real time      0.5858
    FORCOR:  cpu time      0.0991: real time      0.1051
    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  =     -1798.26570470 eV

  energy  without entropy=    -1798.26570470  energy(sigma->0) =    -1798.26570470
 
 d Force = 0.1260247E+00[ 0.574E-01, 0.195E+00]  d Energy = 0.1264862E+00-0.461E-03
 d Force = 0.1346483E+01[ 0.100E+01, 0.169E+01]  d Ewald  = 0.1346476E+01 0.707E-05


--------------------------------------------------------------------------------------------------------


    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     3.679983    1.125831
  FORCE total and by dimension   19.499959    3.402271
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.265705  see above
  kinetic energy EKIN   =        12.033829
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.231875 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.002
    WAVPRE:  cpu time      0.1846: real time      0.2227
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135963.04 KBytes
  max/ min on nodes  :       7010.88       4319.70

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.6070: real time      8.7106


--------------------------------------- Iteration    447(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time      2.7585: real time      2.7775
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8821: real time      2.9021

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1054038E+00  (-0.2418102E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0431485 magnetization 

  free energy =  -0.179837108218E+04  energy without entropy=  -0.179837108218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0943: real time      0.0948
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2286: real time      0.2299
  RMM-DIIS:  cpu time      1.0174: real time      1.0241
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4621: real time      1.4713

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1821535E-02  (-0.1897160E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0443930 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6443
  0.6443

  free energy =  -0.179837290371E+04  energy without entropy=  -0.179837290371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2272: real time      0.2292
  RMM-DIIS:  cpu time      1.2078: real time      1.2163
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6144: real time      1.6262

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4390093E-03  (-0.4443345E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0450726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6679
  0.6679  0.6679

  free energy =  -0.179837334272E+04  energy without entropy=  -0.179837334272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2469: real time      0.2484
  RMM-DIIS:  cpu time      0.8889: real time      0.8949
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2643: real time      1.2727

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.3319121E-04  (-0.5134441E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0450726 magnetization 

  free energy =  -0.179837337591E+04  energy without entropy=  -0.179837337591E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5921: real time      0.5954
    FORCOR:  cpu time      0.1027: real time      0.1032
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.37337591 eV

  energy  without entropy=    -1798.37337591  energy(sigma->0) =    -1798.37337591
 
 d Force = 0.1073487E+00[ 0.380E-01, 0.177E+00]  d Energy = 0.1076712E+00-0.323E-03
 d Force = 0.1442185E+01[ 0.109E+01, 0.179E+01]  d Ewald  = 0.1442159E+01 0.265E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.787438    1.122706
  FORCE total and by dimension   19.445843    3.557435
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.373376  see above
  kinetic energy EKIN   =        12.141143
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.232233 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.007
    WAVPRE:  cpu time      0.1915: real time      0.2018
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135951.24 KBytes
  max/ min on nodes  :       7010.43       4318.62

    ORTHCH:  cpu time      0.2229: real time      0.2241
     LOOP+:  cpu time      8.5757: real time      8.6455


--------------------------------------- Iteration    448(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8040: real time      2.8234
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9288: real time      2.9491

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.8559729E-01  (-0.2760621E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0454924 magnetization 

  free energy =  -0.179845894001E+04  energy without entropy=  -0.179845894001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0667
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      1.0169: real time      1.0241
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4290: real time      1.4441

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2059990E-02  (-0.2138627E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0455465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6495
  0.6495

  free energy =  -0.179846100000E+04  energy without entropy=  -0.179846100000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.2434: real time      1.2531
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6530: real time      1.6653

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.5177409E-03  (-0.5218064E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0454982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6277
  0.6277  0.6277

  free energy =  -0.179846151774E+04  energy without entropy=  -0.179846151774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      0.8843: real time      0.8909
    ORTHCH:  cpu time      0.0757: real time      0.0762
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.2603: real time      1.2694

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.3759007E-04  (-0.5564443E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0454982 magnetization 

  free energy =  -0.179846155533E+04  energy without entropy=  -0.179846155533E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0730: real time      0.0735
    FORLOC:  cpu time      0.0401: real time      0.0402
    FORNL :  cpu time      0.6209: real time      0.6248
    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  =     -1798.46155533 eV

  energy  without entropy=    -1798.46155533  energy(sigma->0) =    -1798.46155533
 
 d Force = 0.8781465E-01[ 0.186E-01, 0.157E+00]  d Energy = 0.8817942E-01-0.365E-03
 d Force = 0.1520447E+01[ 0.117E+01, 0.187E+01]  d Ewald  = 0.1520423E+01 0.232E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0755


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.932060    1.122901
  FORCE total and by dimension   19.449213    3.680439
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.461555  see above
  kinetic energy EKIN   =        12.229081
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.232474 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.011
    WAVPRE:  cpu time      0.1846: real time      0.2391
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135953.91 KBytes
  max/ min on nodes  :       7011.49       4317.93

    ORTHCH:  cpu time      0.2227: real time      0.2239
     LOOP+:  cpu time      8.6669: real time      8.7889


--------------------------------------- Iteration    449(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7611: real time      2.7802
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0489: real time      0.0491
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8827: real time      2.9027

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.6795526E-01  (-0.3112566E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0462389 magnetization 

  free energy =  -0.179852947301E+04  energy without entropy=  -0.179852947301E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0889: real time      0.0895
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2262: real time      0.2275
  RMM-DIIS:  cpu time      1.0259: real time      1.0331
    ORTHCH:  cpu time      0.0816: real time      0.0820
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0509: real time      0.0533
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4870: real time      1.4989

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2013830E-02  (-0.2101195E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0471171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6096
  0.6096

  free energy =  -0.179853148684E+04  energy without entropy=  -0.179853148684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2462: real time      0.2476
  RMM-DIIS:  cpu time      1.2697: real time      1.2785
    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      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6960: real time      1.7073

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4723888E-03  (-0.4746256E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0476855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6789
  0.6789  0.6789

  free energy =  -0.179853195923E+04  energy without entropy=  -0.179853195923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      0.8834: real time      0.8903
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2401: real time      1.2493

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) :-0.3415849E-04  (-0.5602800E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0476855 magnetization 

  free energy =  -0.179853199338E+04  energy without entropy=  -0.179853199338E+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      0.5776: real time      0.5811
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1798.53199338 eV

  energy  without entropy=    -1798.53199338  energy(sigma->0) =    -1798.53199338
 
 d Force = 0.7003126E-01[ 0.149E-02, 0.139E+00]  d Energy = 0.7043805E-01-0.407E-03
 d Force = 0.1592322E+01[ 0.124E+01, 0.194E+01]  d Ewald  = 0.1592296E+01 0.261E-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     4.041561    1.125561
  FORCE total and by dimension   19.495293    3.766298
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.531993  see above
  kinetic energy EKIN   =        12.299361
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.232632 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.012
    WAVPRE:  cpu time      0.1908: real time      0.2022
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135949.27 KBytes
  max/ min on nodes  :       7013.17       4319.05

    ORTHCH:  cpu time      0.2259: real time      0.2272
     LOOP+:  cpu time      8.6437: real time      8.7198


--------------------------------------- Iteration    450(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7281: real time      2.7470
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.8537: real time      2.8734

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.5376391E-01  (-0.3092469E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0503368 magnetization 

  free energy =  -0.179858572314E+04  energy without entropy=  -0.179858572314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0610
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.2310: real time      0.2324
  RMM-DIIS:  cpu time      1.0180: real time      1.0251
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4305: real time      1.4401

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2079475E-02  (-0.2189695E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0497946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5702
  0.5702

  free energy =  -0.179858780261E+04  energy without entropy=  -0.179858780261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2270: real time      0.2286
  RMM-DIIS:  cpu time      1.2105: real time      1.2191
    ORTHCH:  cpu time      0.0551: real time      0.0555
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6173: real time      1.6286

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5306352E-03  (-0.5361001E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0494223 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7135
  0.7135  0.7135

  free energy =  -0.179858833325E+04  energy without entropy=  -0.179858833325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2274: real time      0.2287
  RMM-DIIS:  cpu time      0.9050: real time      0.9114
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2597: real time      1.2683

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) :-0.2643697E-04  (-0.5931047E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0494223 magnetization 

  free energy =  -0.179858835968E+04  energy without entropy=  -0.179858835968E+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      0.5795: real time      0.5829
    FORCOR:  cpu time      0.0994: real time      0.1037
    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  =     -1798.58835968 eV

  energy  without entropy=    -1798.58835968  energy(sigma->0) =    -1798.58835968
 
 d Force = 0.5593663E-01[-0.116E-01, 0.123E+00]  d Energy = 0.5636630E-01-0.430E-03
 d Force = 0.1666369E+01[ 0.132E+01, 0.201E+01]  d Ewald  = 0.1666361E+01 0.811E-05


--------------------------------------------------------------------------------------------------------


    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     4.102106    1.129752
  FORCE total and by dimension   19.567878    3.808186
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.588360  see above
  kinetic energy EKIN   =        12.355627
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.232733 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   308.288
 mean temperature <T/S>/<1/S>  :   308.288

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.012
    WAVPRE:  cpu time      0.1917: real time      0.2374
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135955.05 KBytes
  max/ min on nodes  :       7014.48       4319.12

    ORTHCH:  cpu time      0.2233: real time      0.2245
     LOOP+:  cpu time      8.4983: real time      8.6067


--------------------------------------- Iteration    451(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7994: real time      2.8199
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9251: real time      2.9465

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.4462356E-01  (-0.3639366E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0519558 magnetization 

  free energy =  -0.179863295680E+04  energy without entropy=  -0.179863295680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0615
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2309: real time      0.2325
  RMM-DIIS:  cpu time      1.0171: real time      1.0239
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4285: real time      1.4389

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2043291E-02  (-0.2133808E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0523778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5371
  0.5371

  free energy =  -0.179863500009E+04  energy without entropy=  -0.179863500009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      1.2231: real time      1.2316
    ORTHCH:  cpu time      0.0607: real time      0.0610
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6396: real time      1.6509

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4500597E-03  (-0.4529458E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0527242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7369
  0.7369  0.7369

  free energy =  -0.179863545015E+04  energy without entropy=  -0.179863545015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2321: real time      0.2342
  RMM-DIIS:  cpu time      0.8830: real time      0.8895
    ORTHCH:  cpu time      0.0554: real time      0.0556
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2436: real time      1.2529

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) :-0.2983481E-04  (-0.6127180E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0527242 magnetization 

  free energy =  -0.179863547999E+04  energy without entropy=  -0.179863547999E+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      0.5787: real time      0.5821
    FORCOR:  cpu time      0.0998: real time      0.1003
    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  =     -1798.63547999 eV

  energy  without entropy=    -1798.63547999  energy(sigma->0) =    -1798.63547999
 
 d Force = 0.4671052E-01[-0.196E-01, 0.113E+00]  d Energy = 0.4712030E-01-0.410E-03
 d Force = 0.1748067E+01[ 0.141E+01, 0.209E+01]  d Ewald  = 0.1748078E+01-0.111E-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     4.109676    1.134891
  FORCE total and by dimension   19.656887    3.805667
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.635480  see above
  kinetic energy EKIN   =        12.402709
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.232771 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.010
    WAVPRE:  cpu time      0.1899: real time      0.2006
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135953.87 KBytes
  max/ min on nodes  :       7014.97       4319.17

    ORTHCH:  cpu time      0.2230: real time      0.2242
     LOOP+:  cpu time      8.5738: real time      8.6478


--------------------------------------- Iteration    452(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8764: real time      2.8964
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.0009: real time      3.0217

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.4116786E-01  (-0.2609912E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0562449 magnetization 

  free energy =  -0.179867661802E+04  energy without entropy=  -0.179867661801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0612
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2265: real time      0.2279
  RMM-DIIS:  cpu time      1.0167: real time      1.0238
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4237: real time      1.4339

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1759004E-02  (-0.1836999E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0557288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5566
  0.5566

  free energy =  -0.179867837702E+04  energy without entropy=  -0.179867837702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      1.1951: real time      1.2038
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5997: real time      1.6110

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.3830690E-03  (-0.3878213E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0554314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7046
  0.7046  0.7046

  free energy =  -0.179867876009E+04  energy without entropy=  -0.179867876009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2261: real time      0.2275
  RMM-DIIS:  cpu time      0.8753: real time      0.8815
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2293: real time      1.2377

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.2596159E-04  (-0.5082176E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0554314 magnetization 

  free energy =  -0.179867878605E+04  energy without entropy=  -0.179867878605E+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      0.5800: real time      0.5834
    FORCOR:  cpu time      0.1009: real time      0.1019
    FORHAR:  cpu time      0.0508: real time      0.0518
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.67878605 eV

  energy  without entropy=    -1798.67878605  energy(sigma->0) =    -1798.67878605
 
 d Force = 0.4290174E-01[-0.222E-01, 0.108E+00]  d Energy = 0.4330606E-01-0.404E-03
 d Force = 0.1839469E+01[ 0.151E+01, 0.217E+01]  d Ewald  = 0.1839497E+01-0.280E-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     4.057090    1.139979
  FORCE total and by dimension   19.745022    3.755404
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.678786  see above
  kinetic energy EKIN   =        12.445982
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.232804 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.2397: real time      0.2796
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135945.59 KBytes
  max/ min on nodes  :       7014.27       4317.95

    ORTHCH:  cpu time      0.2224: real time      0.2236
     LOOP+:  cpu time      8.6392: real time      8.7447


--------------------------------------- Iteration    453(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.8541: real time      2.8743
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.9812: real time      3.0023

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.4263458E-01  (-0.2523102E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0584364 magnetization 

  free energy =  -0.179872139467E+04  energy without entropy=  -0.179872139467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.0139: real time      1.0214
    ORTHCH:  cpu time      0.0564: real time      0.0567
       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      1.4244: real time      1.4344

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1860793E-02  (-0.1927273E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0588387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6274
  0.6274

  free energy =  -0.179872325546E+04  energy without entropy=  -0.179872325546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0589
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2261: real time      0.2275
  RMM-DIIS:  cpu time      1.2224: real time      1.2310
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6274: real time      1.6387

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4365864E-03  (-0.4393090E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0591444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6857
  0.6857  0.6857

  free energy =  -0.179872369205E+04  energy without entropy=  -0.179872369205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2273: real time      0.2286
  RMM-DIIS:  cpu time      0.8425: real time      0.8484
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1983: real time      1.2063

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.3160270E-04  (-0.5012557E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0591444 magnetization 

  free energy =  -0.179872372365E+04  energy without entropy=  -0.179872372365E+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      0.5800: real time      0.5833
    FORCOR:  cpu time      0.1023: real time      0.1026
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.72372365 eV

  energy  without entropy=    -1798.72372365  energy(sigma->0) =    -1798.72372365
 
 d Force = 0.4448839E-01[-0.194E-01, 0.108E+00]  d Energy = 0.4493760E-01-0.449E-03
 d Force = 0.1939318E+01[ 0.162E+01, 0.226E+01]  d Ewald  = 0.1939361E+01-0.427E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.949207    1.144458
  FORCE total and by dimension   19.822599    3.663557
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.723724  see above
  kinetic energy EKIN   =        12.490805
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.232919 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1918: real time      0.2022
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135950.43 KBytes
  max/ min on nodes  :       7015.48       4318.32

    ORTHCH:  cpu time      0.2232: real time      0.2244
     LOOP+:  cpu time      8.5711: real time      8.6417


--------------------------------------- Iteration    454(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8373: real time      2.8566
       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      2.9607: real time      2.9808

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.4897269E-01  (-0.3077288E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0625906 magnetization 

  free energy =  -0.179877266474E+04  energy without entropy=  -0.179877266474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0909: real time      0.0916
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2250: real time      0.2263
  RMM-DIIS:  cpu time      1.0145: real time      1.0222
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4517: real time      1.4619

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1887630E-02  (-0.1963689E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0623956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7162
  0.7162

  free energy =  -0.179877455237E+04  energy without entropy=  -0.179877455237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2266: real time      0.2282
  RMM-DIIS:  cpu time      1.2186: real time      1.2272
    ORTHCH:  cpu time      0.0580: real time      0.0583
       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      1.6257: real time      1.6370

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4164015E-03  (-0.4169171E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0622871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7336
  0.7336  0.7336

  free energy =  -0.179877496877E+04  energy without entropy=  -0.179877496877E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2857: real time      0.2872
  RMM-DIIS:  cpu time      0.8669: real time      0.8732
    ORTHCH:  cpu time      0.0554: real time      0.0556
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2808: real time      1.2893

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.3459399E-04  (-0.5001574E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0622871 magnetization 

  free energy =  -0.179877500336E+04  energy without entropy=  -0.179877500336E+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      0.5797: real time      0.5831
    FORCOR:  cpu time      0.0978: real time      0.1023
    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  =     -1798.77500336 eV

  energy  without entropy=    -1798.77500336  energy(sigma->0) =    -1798.77500336
 
 d Force = 0.5094890E-01[-0.119E-01, 0.114E+00]  d Energy = 0.5127971E-01-0.331E-03
 d Force = 0.2043084E+01[ 0.172E+01, 0.236E+01]  d Ewald  = 0.2043143E+01-0.584E-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     4.135585    1.147484
  FORCE total and by dimension   19.875004    3.681139
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.775003  see above
  kinetic energy EKIN   =        12.542021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.232982 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1854: real time      0.2246
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135958.24 KBytes
  max/ min on nodes  :       7017.85       4318.62

    ORTHCH:  cpu time      0.2229: real time      0.2241
     LOOP+:  cpu time      8.6467: real time      8.7503


--------------------------------------- Iteration    455(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8943: real time      2.9147
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0158: real time      3.0371

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.5926988E-01  (-0.2693360E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0652677 magnetization 

  free energy =  -0.179883423865E+04  energy without entropy=  -0.179883423864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0648
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      1.0422: real time      1.0491
    ORTHCH:  cpu time      0.0676: real time      0.0679
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0514: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4666: real time      1.4808

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1841881E-02  (-0.1916106E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0658451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6746
  0.6746

  free energy =  -0.179883608053E+04  energy without entropy=  -0.179883608052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      1.2438: real time      1.2534
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0490: real time      0.0492
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6529: real time      1.6649

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3981331E-03  (-0.4034088E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0662411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6309
  0.6309  0.6309

  free energy =  -0.179883647866E+04  energy without entropy=  -0.179883647866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2873: real time      0.2889
  RMM-DIIS:  cpu time      0.8995: real time      0.9057
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3151: real time      1.3235

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.3588085E-04  (-0.4989214E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0662411 magnetization 

  free energy =  -0.179883651454E+04  energy without entropy=  -0.179883651454E+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      0.5769: real time      0.5805
    FORCOR:  cpu time      0.1002: real time      0.1006
    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  =     -1798.83651454 eV

  energy  without entropy=    -1798.83651454  energy(sigma->0) =    -1798.83651454
 
 d Force = 0.6116500E-01[-0.110E-02, 0.123E+00]  d Energy = 0.6151118E-01-0.346E-03
 d Force = 0.2144012E+01[ 0.183E+01, 0.246E+01]  d Ewald  = 0.2144083E+01-0.714E-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     4.349478    1.148970
  FORCE total and by dimension   19.900747    3.939973
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.836515  see above
  kinetic energy EKIN   =        12.603369
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.233146 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1904: real time      0.2002
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135968.20 KBytes
  max/ min on nodes  :       7020.37       4319.61

    ORTHCH:  cpu time      0.2233: real time      0.2247
     LOOP+:  cpu time      8.7826: real time      8.8587


--------------------------------------- Iteration    456(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8221: real time      2.8418
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9463: real time      2.9667

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.7191183E-01  (-0.2668814E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0696297 magnetization 

  free energy =  -0.179890839049E+04  energy without entropy=  -0.179890839048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0841: real time      0.0846
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2505: real time      0.2523
  RMM-DIIS:  cpu time      1.0613: real time      1.0686
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.0687: real time      0.0689
    MIXING:  cpu time      0.0083: real time      0.0084
    --------------------------------------------
      LOOP:  cpu time      1.5476: real time      1.5578

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1785755E-02  (-0.1841351E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0693501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5296
  0.5296

  free energy =  -0.179891017624E+04  energy without entropy=  -0.179891017623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0640: real time      0.0645
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2491: real time      0.2505
  RMM-DIIS:  cpu time      1.2030: real time      1.2113
    ORTHCH:  cpu time      0.0570: real time      0.0578
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6362: real time      1.6474

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3754724E-03  (-0.3811383E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0692216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5888
  0.5888  0.5888

  free energy =  -0.179891055172E+04  energy without entropy=  -0.179891055171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      0.8461: real time      0.8520
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2027: real time      1.2109

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.2764634E-04  (-0.4542977E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0692216 magnetization 

  free energy =  -0.179891057936E+04  energy without entropy=  -0.179891057935E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0502
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5823: real time      0.5856
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.91057936 eV

  energy  without entropy=    -1798.91057935  energy(sigma->0) =    -1798.91057936
 
 d Force = 0.7371445E-01[ 0.117E-01, 0.136E+00]  d Energy = 0.7406482E-01-0.350E-03
 d Force = 0.2233536E+01[ 0.192E+01, 0.255E+01]  d Ewald  = 0.2233620E+01-0.842E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.516466    1.148654
  FORCE total and by dimension   19.895277    4.136717
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.910579  see above
  kinetic energy EKIN   =        12.677169
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.233411 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1842: real time      0.2349
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135972.26 KBytes
  max/ min on nodes  :       7021.52       4317.75

    ORTHCH:  cpu time      0.2271: real time      0.2284
     LOOP+:  cpu time      8.6711: real time      8.7820


--------------------------------------- Iteration    457(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7761: real time      2.7952
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0489: real time      0.0491
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8976: real time      2.9175

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.8516287E-01  (-0.2634471E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0713384 magnetization 

  free energy =  -0.179899571459E+04  energy without entropy=  -0.179899571455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      1.0142: real time      1.0211
    ORTHCH:  cpu time      0.0552: real time      0.0555
       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      1.4234: real time      1.4328

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1939897E-02  (-0.2046299E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0723211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4882
  0.4882

  free energy =  -0.179899765449E+04  energy without entropy=  -0.179899765444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      1.2595: real time      1.2708
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6643: real time      1.6780

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4708299E-03  (-0.4789478E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0730199 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7314
  0.7314  0.7314

  free energy =  -0.179899812532E+04  energy without entropy=  -0.179899812528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2283: real time      0.2296
  RMM-DIIS:  cpu time      0.8656: real time      0.8719
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2222: real time      1.2306

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.1485905E-04  (-0.5449823E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0730199 magnetization 

  free energy =  -0.179899814018E+04  energy without entropy=  -0.179899814014E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0506
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5801: real time      0.5836
    FORCOR:  cpu time      0.1017: real time      0.1020
    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  =     -1798.99814018 eV

  energy  without entropy=    -1798.99814014  energy(sigma->0) =    -1798.99814016
 
 d Force = 0.8728390E-01[ 0.254E-01, 0.149E+00]  d Energy = 0.8756081E-01-0.277E-03
 d Force = 0.2302597E+01[ 0.199E+01, 0.262E+01]  d Ewald  = 0.2302685E+01-0.885E-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     4.622084    1.146009
  FORCE total and by dimension   19.849452    4.264791
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.998140  see above
  kinetic energy EKIN   =        12.764428
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.233713 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1849: real time      0.2239
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135965.08 KBytes
  max/ min on nodes  :       7022.30       4316.71

    ORTHCH:  cpu time      0.2241: real time      0.2253
     LOOP+:  cpu time      8.5408: real time      8.6407


--------------------------------------- Iteration    458(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8458: real time      2.8649
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9691: real time      2.9891

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.9795298E-01  (-0.2847543E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0755311 magnetization 

  free energy =  -0.179909607830E+04  energy without entropy=  -0.179909607813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0621
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2281: real time      0.2297
  RMM-DIIS:  cpu time      1.0149: real time      1.0223
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4250: real time      1.4361

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2093499E-02  (-0.2194641E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0756398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4967
  0.4967

  free energy =  -0.179909817180E+04  energy without entropy=  -0.179909817161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2257: real time      0.2272
  RMM-DIIS:  cpu time      1.2454: real time      1.2543
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6507: real time      1.6621

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.5501592E-03  (-0.5563973E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0757447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7392
  0.7392  0.7392

  free energy =  -0.179909872196E+04  energy without entropy=  -0.179909872177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2266: real time      0.2282
  RMM-DIIS:  cpu time      0.8933: real time      0.8996
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2481: real time      1.2567

 eigenvalue-minimisations  :  1283
 total energy-change (2. order) :-0.2239532E-04  (-0.6087220E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0757447 magnetization 

  free energy =  -0.179909874435E+04  energy without entropy=  -0.179909874418E+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      0.5792: real time      0.5823
    FORCOR:  cpu time      0.1004: real time      0.1007
    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  =     -1799.09874435 eV

  energy  without entropy=    -1799.09874418  energy(sigma->0) =    -1799.09874427
 
 d Force = 0.1003318E+00[ 0.380E-01, 0.163E+00]  d Energy = 0.1006042E+00-0.272E-03
 d Force = 0.2342223E+01[ 0.203E+01, 0.266E+01]  d Ewald  = 0.2342301E+01-0.780E-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     4.648699    1.141313
  FORCE total and by dimension   19.768119    4.310036
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.098744  see above
  kinetic energy EKIN   =        12.864636
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.234109 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1883: real time      0.2038
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135959.31 KBytes
  max/ min on nodes  :       7022.18       4314.88

    ORTHCH:  cpu time      0.2249: real time      0.2266
     LOOP+:  cpu time      8.6295: real time      8.7070


--------------------------------------- Iteration    459(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.9090: real time      2.9285
       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      3.0330: real time      3.0534

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.1090838E+00  (-0.3249686E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0774358 magnetization 

  free energy =  -0.179920780579E+04  energy without entropy=  -0.179920780499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0626
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.0172: real time      1.0243
    ORTHCH:  cpu time      0.0558: real time      0.0561
       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      1.4276: real time      1.4382

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1915761E-02  (-0.1983854E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0782370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5787
  0.5787

  free energy =  -0.179920972155E+04  energy without entropy=  -0.179920972067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2276: real time      0.2296
  RMM-DIIS:  cpu time      1.2009: real time      1.2095
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6080: real time      1.6198

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4439628E-03  (-0.4494428E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0788876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7125
  0.7125  0.7125

  free energy =  -0.179921016552E+04  energy without entropy=  -0.179921016466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2268: real time      0.2282
  RMM-DIIS:  cpu time      0.9033: real time      0.9100
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2591: real time      1.2680

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.2911400E-04  (-0.5349768E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0788876 magnetization 

  free energy =  -0.179921019463E+04  energy without entropy=  -0.179921019382E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0501
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5957: real time      0.5992
    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  =     -1799.21019463 eV

  energy  without entropy=    -1799.21019382  energy(sigma->0) =    -1799.21019423
 
 d Force = 0.1111769E+00[ 0.480E-01, 0.174E+00]  d Energy = 0.1114503E+00-0.273E-03
 d Force = 0.2344621E+01[ 0.202E+01, 0.266E+01]  d Ewald  = 0.2344689E+01-0.677E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0869: real time      0.0872


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.589913    1.134675
  FORCE total and by dimension   19.653139    4.271236
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.210195  see above
  kinetic energy EKIN   =        12.975602
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.234592 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.2150: real time      0.2261
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135951.79 KBytes
  max/ min on nodes  :       7022.62       4313.46

    ORTHCH:  cpu time      0.2467: real time      0.2482
     LOOP+:  cpu time      8.7395: real time      8.8390


--------------------------------------- Iteration    460(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8247: real time      2.8448
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.9493: real time      2.9702

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.1166742E+00  (-0.2672530E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0800496 magnetization 

  free energy =  -0.179932683976E+04  energy without entropy=  -0.179932683615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.0180: real time      1.0249
    ORTHCH:  cpu time      0.0561: real time      0.0564
       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      1.4279: real time      1.4374

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1747785E-02  (-0.1834681E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0805732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7474
  0.7474

  free energy =  -0.179932858755E+04  energy without entropy=  -0.179932858360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      1.1949: real time      1.2029
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6002: real time      1.6108

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.3850969E-03  (-0.3874316E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0810155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7524
  0.7524  0.7524

  free energy =  -0.179932897265E+04  energy without entropy=  -0.179932896879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2263: real time      0.2286
  RMM-DIIS:  cpu time      0.8576: real time      0.8637
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2116: real time      1.2209

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.3399797E-04  (-0.4952875E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0810155 magnetization 

  free energy =  -0.179932900664E+04  energy without entropy=  -0.179932900294E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0507
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5807: real time      0.5839
    FORCOR:  cpu time      0.1019: real time      0.1022
    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  =     -1799.32900664 eV

  energy  without entropy=    -1799.32900294  energy(sigma->0) =    -1799.32900479
 
 d Force = 0.1185893E+00[ 0.545E-01, 0.183E+00]  d Energy = 0.1188120E+00-0.223E-03
 d Force = 0.2303845E+01[ 0.198E+01, 0.263E+01]  d Ewald  = 0.2303879E+01-0.343E-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     4.450183    1.126853
  FORCE total and by dimension   19.517664    4.154230
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.329007  see above
  kinetic energy EKIN   =        13.093929
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.235078 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   328.238
 mean temperature <T/S>/<1/S>  :   328.238

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.1915: real time      0.2585
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135940.05 KBytes
  max/ min on nodes  :       7020.45       4312.47

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      8.5294: real time      8.6570


--------------------------------------- Iteration    461(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8613: real time      2.8813
       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      2.9864: real time      3.0073

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.1197878E+00  (-0.1974904E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0815935 magnetization 

  free energy =  -0.179944876046E+04  energy without entropy=  -0.179944874452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0859: real time      0.0864
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2245: real time      0.2259
  RMM-DIIS:  cpu time      1.0209: real time      1.0279
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4520: real time      1.4616

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1795984E-02  (-0.1879954E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0828094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7326
  0.7326

  free energy =  -0.179945055645E+04  energy without entropy=  -0.179945053942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      1.2693: real time      1.2797
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6747: real time      1.6875

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4354477E-03  (-0.4405064E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0836194 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6213
  0.6213  0.6213

  free energy =  -0.179945099189E+04  energy without entropy=  -0.179945097542E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      0.8240: real time      0.8301
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1795: real time      1.1878

 eigenvalue-minimisations  :  1163
 total energy-change (2. order) :-0.3246238E-04  (-0.4474375E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0836194 magnetization 

  free energy =  -0.179945102436E+04  energy without entropy=  -0.179945100834E+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      0.5785: real time      0.5819
    FORCOR:  cpu time      0.1018: real time      0.1021
    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  =     -1799.45102436 eV

  energy  without entropy=    -1799.45100834  energy(sigma->0) =    -1799.45101635
 
 d Force = 0.1218242E+00[ 0.566E-01, 0.187E+00]  d Energy = 0.1220177E+00-0.194E-03
 d Force = 0.2216559E+01[ 0.189E+01, 0.255E+01]  d Ewald  = 0.2216561E+01-0.193E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: 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     4.231929    1.118529
  FORCE total and by dimension   19.373484    3.962409
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.451024  see above
  kinetic energy EKIN   =        13.215474
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.235550 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1868: real time      0.2285
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135942.04 KBytes
  max/ min on nodes  :       7018.56       4312.62

    ORTHCH:  cpu time      0.2527: real time      0.2541
     LOOP+:  cpu time      8.6551: real time      8.7695


--------------------------------------- Iteration    462(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7567: real time      2.7756
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8798: real time      2.8995

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1187455E+00  (-0.2672944E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0846098 magnetization 

  free energy =  -0.179956973739E+04  energy without entropy=  -0.179956967491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0660
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2862: real time      0.2880
  RMM-DIIS:  cpu time      1.0156: real time      1.0231
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4831: real time      1.4994

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1931705E-02  (-0.1988641E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0850308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5704
  0.5704

  free energy =  -0.179957166909E+04  energy without entropy=  -0.179957160639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2326: real time      0.2340
  RMM-DIIS:  cpu time      1.3414: real time      1.3501
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7540: real time      1.7652

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4383235E-03  (-0.4418902E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0853262 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5962
  0.5962  0.5962

  free energy =  -0.179957210742E+04  energy without entropy=  -0.179957204604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2254: real time      0.2267
  RMM-DIIS:  cpu time      0.8613: real time      0.8669
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2149: real time      1.2228

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.3353880E-04  (-0.5049402E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0853262 magnetization 

  free energy =  -0.179957214096E+04  energy without entropy=  -0.179957208060E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0499
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.5826: real time      0.5857
    FORCOR:  cpu time      0.1009: real time      0.1012
    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  =     -1799.57214096 eV

  energy  without entropy=    -1799.57208060  energy(sigma->0) =    -1799.57211078
 
 d Force = 0.1208290E+00[ 0.547E-01, 0.187E+00]  d Energy = 0.1211166E+00-0.288E-03
 d Force = 0.2082601E+01[ 0.175E+01, 0.242E+01]  d Ewald  = 0.2082563E+01 0.381E-04


--------------------------------------------------------------------------------------------------------


    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     3.950312    1.110665
  FORCE total and by dimension   19.237275    3.709166
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.572141  see above
  kinetic energy EKIN   =        13.336048
  kin. lattice  EKIN_LAT=         0.000000  (temperature  345.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.236093 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1903: real time      0.1997
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135934.60 KBytes
  max/ min on nodes  :       7018.47       4311.06

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.6698: real time      8.7584


--------------------------------------- Iteration    463(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7924: real time      2.8116
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9174: real time      2.9375

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1140067E+00  (-0.2776762E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0850315 magnetization 

  free energy =  -0.179968611407E+04  energy without entropy=  -0.179968591886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1139: real time      0.1144
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2249: real time      0.2262
  RMM-DIIS:  cpu time      1.0826: real time      1.0899
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5426: real time      1.5522

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1980094E-02  (-0.2073774E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0865425 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5183
  0.5183

  free energy =  -0.179968809416E+04  energy without entropy=  -0.179968788849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2261: real time      0.2277
  RMM-DIIS:  cpu time      1.2084: real time      1.2174
    ORTHCH:  cpu time      0.0566: real time      0.0569
       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      1.6146: real time      1.6263

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4581408E-03  (-0.4636367E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0876022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7462
  0.7462  0.7462

  free energy =  -0.179968855230E+04  energy without entropy=  -0.179968835031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2263: real time      0.2277
  RMM-DIIS:  cpu time      0.8782: real time      0.8845
    ORTHCH:  cpu time      0.0554: real time      0.0556
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2332: real time      1.2417

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.2830088E-04  (-0.6166692E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0876022 magnetization 

  free energy =  -0.179968858060E+04  energy without entropy=  -0.179968838694E+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      0.5793: real time      0.5835
    FORCOR:  cpu time      0.1007: real time      0.1010
    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  =     -1799.68858060 eV

  energy  without entropy=    -1799.68838694  energy(sigma->0) =    -1799.68848377
 
 d Force = 0.1161792E+00[ 0.493E-01, 0.183E+00]  d Energy = 0.1164396E+00-0.260E-03
 d Force = 0.1904666E+01[ 0.156E+01, 0.225E+01]  d Ewald  = 0.1904582E+01 0.836E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.1173


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.225224    1.103548
  FORCE total and by dimension   19.114011    3.441651
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.688581  see above
  kinetic energy EKIN   =        13.452015
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.236566 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1845: real time      0.2136
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135935.52 KBytes
  max/ min on nodes  :       7018.95       4311.79

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.6385: real time      8.7697


--------------------------------------- Iteration    464(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7858: real time      2.8049
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9088: real time      2.9287

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1065764E+00  (-0.2391851E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0881122 magnetization 

  free energy =  -0.179979512875E+04  energy without entropy=  -0.179979460069E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2288: real time      0.2301
  RMM-DIIS:  cpu time      1.0190: real time      1.0259
    ORTHCH:  cpu time      0.0563: 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      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4276: real time      1.4368

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2020282E-02  (-0.2113756E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0886615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4915
  0.4915

  free energy =  -0.179979714903E+04  energy without entropy=  -0.179979661295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0943: real time      0.0947
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2561: real time      0.2577
  RMM-DIIS:  cpu time      1.2363: real time      1.2447
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7066: real time      1.7178

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5021779E-03  (-0.5085487E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0890916 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7292
  0.7292  0.7292

  free energy =  -0.179979765121E+04  energy without entropy=  -0.179979712322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0115
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      0.8993: real time      0.9055
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2555: real time      1.2644

 eigenvalue-minimisations  :  1275
 total energy-change (2. order) :-0.2206187E-04  (-0.5947982E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0890916 magnetization 

  free energy =  -0.179979767327E+04  energy without entropy=  -0.179979715670E+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      0.5876: real time      0.5907
    FORCOR:  cpu time      0.0998: real time      0.1002
    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  =     -1799.79767327 eV

  energy  without entropy=    -1799.79715670  energy(sigma->0) =    -1799.79741499
 
 d Force = 0.1088658E+00[ 0.418E-01, 0.176E+00]  d Energy = 0.1090927E+00-0.227E-03
 d Force = 0.1687787E+01[ 0.134E+01, 0.203E+01]  d Ewald  = 0.1687672E+01 0.115E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.580515    1.097880
  FORCE total and by dimension   19.015843    3.574631
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.797673  see above
  kinetic energy EKIN   =        13.560735
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.236938 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1926: real time      0.1988
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135933.88 KBytes
  max/ min on nodes  :       7019.29       4312.78

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      8.6456: real time      8.7107


--------------------------------------- Iteration    465(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0828: real time      0.0833
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time      3.4786: real time      3.5059
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.6271: real time      3.6552

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.9777502E-01  (-0.2980339E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0894958 magnetization 

  free energy =  -0.179989542623E+04  energy without entropy=  -0.179989426870E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0903: real time      0.0919
    SETDIJ:  cpu time      0.0204: real time      0.0205
    EDDIAG:  cpu time      0.2647: real time      0.2664
  RMM-DIIS:  cpu time      1.0326: real time      1.0397
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5180: real time      1.5288

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2072179E-02  (-0.2133849E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0904114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5198
  0.5198

  free energy =  -0.179989749841E+04  energy without entropy=  -0.179989637751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0587
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2314: real time      0.2328
  RMM-DIIS:  cpu time      1.2103: real time      1.2210
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6205: real time      1.6336

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4586017E-03  (-0.4588664E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0911548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7171
  0.7171  0.7171

  free energy =  -0.179989795701E+04  energy without entropy=  -0.179989685100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2358: real time      0.2372
  RMM-DIIS:  cpu time      0.8729: real time      0.8798
    ORTHCH:  cpu time      0.0544: real time      0.0547
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.2368: real time      1.2460

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.3303841E-04  (-0.5934560E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0911548 magnetization 

  free energy =  -0.179989799005E+04  energy without entropy=  -0.179989689491E+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      0.6087: real time      0.6124
    FORCOR:  cpu time      0.1008: real time      0.1011
    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  =     -1799.89799005 eV

  energy  without entropy=    -1799.89689491  energy(sigma->0) =    -1799.89744248
 
 d Force = 0.1001066E+00[ 0.330E-01, 0.167E+00]  d Energy = 0.1003168E+00-0.210E-03
 d Force = 0.1439280E+01[ 0.109E+01, 0.179E+01]  d Ewald  = 0.1439132E+01 0.148E-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     4.892040    1.093719
  FORCE total and by dimension   18.943769    3.671596
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.897990  see above
  kinetic energy EKIN   =        13.660763
  kin. lattice  EKIN_LAT=         0.000000  (temperature  353.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.237227 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.1920: real time      0.1983
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135930.95 KBytes
  max/ min on nodes  :       7018.36       4311.99

    ORTHCH:  cpu time      0.2236: real time      0.2248
     LOOP+:  cpu time      9.3713: real time      9.4489


--------------------------------------- Iteration    466(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0586
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7508: real time      2.7693
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0491: real time      0.0493
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8713: real time      2.8908

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.8907311E-01  (-0.2041515E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0914032 magnetization 

  free energy =  -0.179998703012E+04  energy without entropy=  -0.179998515399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0610
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      0.9959: real time      2.6654
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4052: real time      3.0782

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1742370E-02  (-0.1824177E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0921044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6937
  0.6937

  free energy =  -0.179998877249E+04  energy without entropy=  -0.179998685087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2222: real time      0.2235
  RMM-DIIS:  cpu time      1.2713: real time      1.2801
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6724: real time      1.6835

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3973290E-03  (-0.3987378E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0924902 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7684
  0.7684  0.7684

  free energy =  -0.179998916982E+04  energy without entropy=  -0.179998727508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2224: real time      0.2237
  RMM-DIIS:  cpu time      0.8527: real time      0.8593
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2034: real time      1.2123

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.3181273E-04  (-0.4966957E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0924902 magnetization 

  free energy =  -0.179998920163E+04  energy without entropy=  -0.179998731459E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0510
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.5815: real time      0.5849
    FORCOR:  cpu time      0.0994: real time      0.0997
    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  =     -1799.98920163 eV

  energy  without entropy=    -1799.98731459  energy(sigma->0) =    -1799.98825811
 
 d Force = 0.9098024E-01[ 0.242E-01, 0.158E+00]  d Energy = 0.9121158E-01-0.231E-03
 d Force = 0.1167124E+01[ 0.815E+00, 0.152E+01]  d Ewald  = 0.1166974E+01 0.151E-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     5.132271    1.090342
  FORCE total and by dimension   18.885272    3.724653
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.989202  see above
  kinetic energy EKIN   =        13.751709
  kin. lattice  EKIN_LAT=         0.000000  (temperature  355.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.237493 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.1932: real time      0.2000
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135926.38 KBytes
  max/ min on nodes  :       7020.41       4312.06

    ORTHCH:  cpu time      0.2233: real time      0.2245
     LOOP+:  cpu time      8.4924: real time     10.2221


--------------------------------------- Iteration    467(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7900: real time      2.8091
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9139: real time      2.9338

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.8003990E-01  (-0.2486712E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0924371 magnetization 

  free energy =  -0.180006920971E+04  energy without entropy=  -0.180006649485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.0196: real time      1.0264
    ORTHCH:  cpu time      0.0557: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4275: real time      1.4369

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2052881E-02  (-0.2146909E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0939372 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7639
  0.7639

  free energy =  -0.180007126259E+04  energy without entropy=  -0.180006839977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2264: real time      0.2278
  RMM-DIIS:  cpu time      1.2168: real time      1.2254
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0547: real time      0.0550
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      1.6295: real time      1.6405

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.5076421E-03  (-0.5098804E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0945429 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6790
  0.6790  0.6790

  free energy =  -0.180007177024E+04  energy without entropy=  -0.180006897293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0820: real time      0.0826
    SETDIJ:  cpu time      0.0131: real time      0.0131
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      0.8617: real time      0.8680
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2418: real time      1.2504

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.4131935E-04  (-0.5421467E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0945429 magnetization 

  free energy =  -0.180007181156E+04  energy without entropy=  -0.180006900768E+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      0.5774: real time      0.5814
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1800.07181156 eV

  energy  without entropy=    -1800.06900768  energy(sigma->0) =    -1800.07040962
 
 d Force = 0.8242379E-01[ 0.162E-01, 0.149E+00]  d Energy = 0.8260993E-01-0.186E-03
 d Force = 0.8791882E+00[ 0.527E+00, 0.123E+01]  d Ewald  = 0.8790375E+00 0.151E-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     5.277119    1.087307
  FORCE total and by dimension   18.832706    3.728960
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.071812  see above
  kinetic energy EKIN   =        13.834120
  kin. lattice  EKIN_LAT=         0.000000  (temperature  357.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.237692 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.008
    WAVPRE:  cpu time      0.1848: real time      0.2312
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135936.62 KBytes
  max/ min on nodes  :       7022.83       4314.30

    ORTHCH:  cpu time      0.2227: real time      0.2239
     LOOP+:  cpu time      8.5420: real time      8.6789


--------------------------------------- Iteration    468(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.9013: real time      2.9206
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0258: real time      3.0459

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.7223775E-01  (-0.3299597E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0952469 magnetization 

  free energy =  -0.180014400799E+04  energy without entropy=  -0.180014037398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0908: real time      0.0913
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2257: real time      0.2270
  RMM-DIIS:  cpu time      1.0160: real time      1.0232
    ORTHCH:  cpu time      0.0552: real time      0.0554
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4530: real time      1.4626

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2321037E-02  (-0.2377104E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0958730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6506
  0.6506

  free energy =  -0.180014632903E+04  energy without entropy=  -0.180014247431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.2723: real time      1.2832
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0487: real time      0.0490
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6793: real time      1.6927

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.5505338E-03  (-0.5473509E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0957593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5874
  0.5874  0.5874

  free energy =  -0.180014687956E+04  energy without entropy=  -0.180014313496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      0.8673: real time      0.8734
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2217: real time      1.2299

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.5275678E-04  (-0.6234643E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0957593 magnetization 

  free energy =  -0.180014693232E+04  energy without entropy=  -0.180014315640E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0502
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5831: real time      0.5865
    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  =     -1800.14693232 eV

  energy  without entropy=    -1800.14315640  energy(sigma->0) =    -1800.14504436
 
 d Force = 0.7474595E-01[ 0.894E-02, 0.141E+00]  d Energy = 0.7512076E-01-0.375E-03
 d Force = 0.5826550E+00[ 0.230E+00, 0.935E+00]  d Ewald  = 0.5825270E+00 0.128E-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     5.308464    1.083715
  FORCE total and by dimension   18.770494    3.679728
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.146932  see above
  kinetic energy EKIN   =        13.908845
  kin. lattice  EKIN_LAT=         0.000000  (temperature  359.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.238087 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.2255: real time      0.2744
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135939.23 KBytes
  max/ min on nodes  :       7026.70       4315.59

    ORTHCH:  cpu time      0.2266: real time      0.2279
     LOOP+:  cpu time      8.7586: real time      8.8677


--------------------------------------- Iteration    469(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.9194: real time      2.9400
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0428: real time      3.0643

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6529586E-01  (-0.3144118E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0957927 magnetization 

  free energy =  -0.180021217542E+04  energy without entropy=  -0.180020760271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2335: real time      0.2350
  RMM-DIIS:  cpu time      1.0172: real time      1.0243
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4306: real time      1.4401

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2224819E-02  (-0.2306540E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0972400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5201
  0.5201

  free energy =  -0.180021440024E+04  energy without entropy=  -0.180020961044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      1.2087: real time      1.2170
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6190: real time      1.6299

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.5332360E-03  (-0.5286104E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0975700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6598
  0.6598  0.6598

  free energy =  -0.180021493347E+04  energy without entropy=  -0.180021025212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2319: real time      0.2336
  RMM-DIIS:  cpu time      0.8647: real time      0.8715
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.2248: real time      1.2340

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.4190515E-04  (-0.6506315E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0975700 magnetization 

  free energy =  -0.180021497538E+04  energy without entropy=  -0.180021020479E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0623: real time      0.0626
    FORLOC:  cpu time      0.0550: real time      0.0552
    FORNL :  cpu time      0.6116: real time      0.6167
    FORCOR:  cpu time      0.1008: real time      0.1011
    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  =     -1800.21497538 eV

  energy  without entropy=    -1800.21020479  energy(sigma->0) =    -1800.21259008
 
 d Force = 0.6775550E-01[ 0.234E-02, 0.133E+00]  d Energy = 0.6804306E-01-0.288E-03
 d Force = 0.2833795E+00[-0.679E-01, 0.635E+00]  d Ewald  = 0.2832931E+00 0.864E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0741: 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     5.214875    1.079263
  FORCE total and by dimension   18.693378    3.573084
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.214975  see above
  kinetic energy EKIN   =        13.976552
  kin. lattice  EKIN_LAT=         0.000000  (temperature  361.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.238424 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1842: real time      0.2115
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135940.40 KBytes
  max/ min on nodes  :       7028.01       4317.15

    ORTHCH:  cpu time      0.2856: real time      0.2870
     LOOP+:  cpu time      8.7687: real time      8.8641


--------------------------------------- Iteration    470(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.7441: real time      2.7633
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8683: real time      2.8884

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.5827243E-01  (-0.4582338E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0982915 magnetization 

  free energy =  -0.180027320590E+04  energy without entropy=  -0.180026753617E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0797
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2265: real time      0.2288
  RMM-DIIS:  cpu time      1.1194: real time      1.1274
    ORTHCH:  cpu time      0.0547: real time      0.0549
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5447: real time      1.5560

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2507186E-02  (-0.2619462E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0980127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5381
  0.5381

  free energy =  -0.180027571308E+04  energy without entropy=  -0.180027025793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2255: real time      0.2293
  RMM-DIIS:  cpu time      1.2002: real time      1.2081
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6083: real time      1.6210

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.5485427E-03  (-0.5395089E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0983632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7650
  0.7650  0.7650

  free energy =  -0.180027626163E+04  energy without entropy=  -0.180027066728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2267: real time      0.2280
  RMM-DIIS:  cpu time      0.8964: real time      0.9027
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2506: real time      1.2591

 eigenvalue-minimisations  :  1286
 total energy-change (2. order) :-0.4246822E-04  (-0.7494263E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0983632 magnetization 

  free energy =  -0.180027630410E+04  energy without entropy=  -0.180027089060E+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      0.5799: real time      0.5831
    FORCOR:  cpu time      0.1018: real time      0.1022
    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  =     -1800.27630410 eV

  energy  without entropy=    -1800.27089060  energy(sigma->0) =    -1800.27359735
 
 d Force = 0.6098902E-01[-0.420E-02, 0.126E+00]  d Energy = 0.6132872E-01-0.340E-03
 d Force =-0.1389273E-01[-0.364E+00, 0.336E+00]  d Ewald  =-0.1393414E-01 0.414E-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     4.994806    1.073671
  FORCE total and by dimension   18.596527    3.427037
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.276304  see above
  kinetic energy EKIN   =        14.037449
  kin. lattice  EKIN_LAT=         0.000000  (temperature  363.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.238855 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   353.784
 mean temperature <T/S>/<1/S>  :   353.784

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1953: real time      0.2083
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135948.44 KBytes
  max/ min on nodes  :       7027.61       4317.80

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.6182: real time      8.6943


--------------------------------------- Iteration    471(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      2.8502: real time      2.8706
       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      2.9735: real time      2.9947

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.5063646E-01  (-0.3334449E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0970599 magnetization 

  free energy =  -0.180032689809E+04  energy without entropy=  -0.180032081842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      1.0176: real time      1.0246
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0595: real time      0.0597
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4380: real time      1.4476

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2445879E-02  (-0.2532120E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1007221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5688
  0.5688

  free energy =  -0.180032934397E+04  energy without entropy=  -0.180032223327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      1.2509: real time      1.2593
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6582: real time      1.6691

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.6080066E-03  (-0.6172625E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0996328 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4718
  0.4718  0.4718

  free energy =  -0.180032995197E+04  energy without entropy=  -0.180032374158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      0.8813: real time      0.8877
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2361: real time      1.2447

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.5313014E-04  (-0.6763416E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0996328 magnetization 

  free energy =  -0.180033000510E+04  energy without entropy=  -0.180032341288E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5801: real time      0.5835
    FORCOR:  cpu time      0.1002: real time      0.1042
    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  =     -1800.33000510 eV

  energy  without entropy=    -1800.32341288  energy(sigma->0) =    -1800.32670899
 
 d Force = 0.5341780E-01[-0.121E-01, 0.119E+00]  d Energy = 0.5370101E-01-0.283E-03
 d Force =-0.3059455E+00[-0.654E+00, 0.424E-01]  d Ewald  =-0.3059364E+00-0.909E-05


--------------------------------------------------------------------------------------------------------


    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     4.656150    1.067096
  FORCE total and by dimension   18.482646    3.299333
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.330005  see above
  kinetic energy EKIN   =        14.090736
  kin. lattice  EKIN_LAT=         0.000000  (temperature  364.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.239269 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1846: real time      0.2217
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135949.84 KBytes
  max/ min on nodes  :       7028.48       4317.95

    ORTHCH:  cpu time      0.2216: real time      0.2229
     LOOP+:  cpu time      8.6370: real time      8.7383


--------------------------------------- Iteration    472(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7423: real time      2.7610
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8659: real time      2.8854

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.4128007E-01  (-0.3848309E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1017109 magnetization 

  free energy =  -0.180037123204E+04  energy without entropy=  -0.180036365722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0612
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.0215: real time      1.0287
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4325: real time      1.4430

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2675295E-02  (-0.2750035E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0991962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6224
  0.6224

  free energy =  -0.180037390734E+04  energy without entropy=  -0.180036740286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2334: real time      0.2353
  RMM-DIIS:  cpu time      1.2866: real time      1.2952
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7005: real time      1.7119

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.6203834E-03  (-0.6256665E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1014876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4632
  0.4632  0.4632

  free energy =  -0.180037452772E+04  energy without entropy=  -0.180036694447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      0.8978: real time      0.9040
    ORTHCH:  cpu time      0.1557: real time      0.1563
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3547: real time      1.3634

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.5902139E-04  (-0.7356343E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1014876 magnetization 

  free energy =  -0.180037458674E+04  energy without entropy=  -0.180036748660E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0509
    FORLOC:  cpu time      0.0391: real time      0.0391
    FORNL :  cpu time      1.0428: real time      1.0475
    FORCOR:  cpu time      0.3188: real time      0.3199
    FORHAR:  cpu time      0.7833: real time      0.7859
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.37458674 eV

  energy  without entropy=    -1800.36748660  energy(sigma->0) =    -1800.37103667
 
 d Force = 0.4423960E-01[-0.215E-01, 0.110E+00]  d Energy = 0.4458164E-01-0.342E-03
 d Force =-0.5893232E+00[-0.936E+00,-0.243E+00]  d Ewald  =-0.5892740E+00-0.492E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.5420: real time      0.5480


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.213724    1.060209
  FORCE total and by dimension   18.363360    3.143617
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.374587  see above
  kinetic energy EKIN   =        14.134823
  kin. lattice  EKIN_LAT=         0.000000  (temperature  365.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.239764 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.8807: real time      0.9100
    FEWALD:  cpu time      0.0152: real time      0.0153

 real space projection operators:
  total allocation   :     135960.17 KBytes
  max/ min on nodes  :       7027.90       4321.12

    ORTHCH:  cpu time      0.2762: real time      0.2776
     LOOP+:  cpu time     11.3235: real time     11.4234


--------------------------------------- Iteration    473(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.8325: real time      2.8527
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9572: real time      2.9782

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.3069440E-01  (-0.3110570E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0992821 magnetization 

  free energy =  -0.180040522212E+04  energy without entropy=  -0.180039735820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.0124: real time      1.0230
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4235: real time      1.4366

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2308050E-02  (-0.2468410E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1026580 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6411
  0.6411

  free energy =  -0.180040753017E+04  energy without entropy=  -0.180039893119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      1.2013: real time      1.2096
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6090: real time      1.6198

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.5100410E-03  (-0.5157671E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1014022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4636
  0.4636  0.4636

  free energy =  -0.180040804021E+04  energy without entropy=  -0.180040043325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      0.8760: real time      0.8821
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2336: real time      1.2419

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.5000926E-04  (-0.7212165E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1014022 magnetization 

  free energy =  -0.180040809022E+04  energy without entropy=  -0.180039991405E+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      0.5790: real time      0.5825
    FORCOR:  cpu time      0.1004: real time      0.1007
    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  =     -1800.40809022 eV

  energy  without entropy=    -1800.39991405  energy(sigma->0) =    -1800.40400214
 
 d Force = 0.3313289E-01[-0.331E-01, 0.993E-01]  d Energy = 0.3350348E-01-0.371E-03
 d Force =-0.8621707E+00[-0.121E+01,-0.518E+00]  d Ewald  =-0.8620820E+00-0.887E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.685897    1.053456
  FORCE total and by dimension   18.246395    2.969021
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.408090  see above
  kinetic energy EKIN   =        14.167794
  kin. lattice  EKIN_LAT=         0.000000  (temperature  366.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.240296 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1911: real time      0.1999
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135957.88 KBytes
  max/ min on nodes  :       7028.54       4321.69

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.5613: real time      8.6340


--------------------------------------- Iteration    474(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.9123: real time      2.9321
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0368: real time      3.0573

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.1770315E-01  (-0.2499391E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1043389 magnetization 

  free energy =  -0.180042574336E+04  energy without entropy=  -0.180041678689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.0144: real time      1.0217
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4254: real time      1.4353

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2074158E-02  (-0.2367288E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1019655 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6573
  0.6573

  free energy =  -0.180042781752E+04  energy without entropy=  -0.180041959307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2271: real time      0.2285
  RMM-DIIS:  cpu time      1.2128: real time      1.2212
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6188: real time      1.6297

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.5114392E-03  (-0.5238821E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1038503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5229
  0.5229  0.5229

  free energy =  -0.180042832896E+04  energy without entropy=  -0.180041905757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      0.9058: real time      0.9121
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2622: real time      1.2706

 eigenvalue-minimisations  :  1254
 total energy-change (2. order) :-0.2894342E-04  (-0.6235432E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1038503 magnetization 

  free energy =  -0.180042835790E+04  energy without entropy=  -0.180041991574E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5790: real time      0.5824
    FORCOR:  cpu time      0.1011: real time      0.1014
    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  =     -1800.42835790 eV

  energy  without entropy=    -1800.41991574  energy(sigma->0) =    -1800.42413682
 
 d Force = 0.1993297E-01[-0.466E-01, 0.865E-01]  d Energy = 0.2026768E-01-0.335E-03
 d Force =-0.1121024E+01[-0.146E+01,-0.780E+00]  d Ewald  =-0.1120913E+01-0.111E-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     3.430027    1.047370
  FORCE total and by dimension   18.140976    3.018956
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.428358  see above
  kinetic energy EKIN   =        14.187574
  kin. lattice  EKIN_LAT=         0.000000  (temperature  367.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.240784 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1834: real time      0.2313
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135946.78 KBytes
  max/ min on nodes  :       7028.59       4322.48

    ORTHCH:  cpu time      0.2260: real time      0.2273
     LOOP+:  cpu time      8.6753: real time      8.7831


--------------------------------------- Iteration    475(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.9195: real time      2.9460
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0443: real time      3.0716

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.1958474E-02  (-0.3360265E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1007585 magnetization 

  free energy =  -0.180043028743E+04  energy without entropy=  -0.180042118452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0875: real time      0.0881
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2242: real time      0.2257
  RMM-DIIS:  cpu time      1.0186: real time      1.0253
    ORTHCH:  cpu time      0.0823: real time      0.0827
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0746: real time      0.0749
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5023: real time      1.5117

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2367604E-02  (-0.2685878E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1061881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6475
  0.6475

  free energy =  -0.180043265504E+04  energy without entropy=  -0.180042206750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0664
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.2053: real time      1.2143
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6155: real time      1.6322

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.5527327E-03  (-0.5686917E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1020481 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4442
  0.4442  0.4442

  free energy =  -0.180043320777E+04  energy without entropy=  -0.180042479087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0838: real time      0.0842
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      0.9654: real time      0.9736
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3468: real time      1.3572

 eigenvalue-minimisations  :  1303
 total energy-change (2. order) :-0.9440308E-05  (-0.7037882E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1020481 magnetization 

  free energy =  -0.180043321721E+04  energy without entropy=  -0.180042358059E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5795: real time      0.5828
    FORCOR:  cpu time      0.1010: real time      0.1013
    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  =     -1800.43321721 eV

  energy  without entropy=    -1800.42358059  energy(sigma->0) =    -1800.42839890
 
 d Force = 0.4602139E-02[-0.625E-01, 0.717E-01]  d Energy = 0.4859308E-02-0.257E-03
 d Force =-0.1364511E+01[-0.170E+01,-0.103E+01]  d Ewald  =-0.1364383E+01-0.128E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.505651    1.042430
  FORCE total and by dimension   18.055421    3.005771
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.433217  see above
  kinetic energy EKIN   =        14.192049
  kin. lattice  EKIN_LAT=         0.000000  (temperature  367.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.241168 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1936: real time      0.2003
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135949.71 KBytes
  max/ min on nodes  :       7029.66       4323.68

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.8491: real time      8.9282


--------------------------------------- Iteration    476(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.7766: real time      2.7965
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8992: real time      2.9200

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1560727E-01  (-0.3524316E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1078568 magnetization 

  free energy =  -0.180041760050E+04  energy without entropy=  -0.180040688469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2318: real time      0.2332
  RMM-DIIS:  cpu time      1.0686: real time      1.0786
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4798: real time      1.4922

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2556681E-02  (-0.2812255E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1023880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6197
  0.6197

  free energy =  -0.180042015718E+04  energy without entropy=  -0.180041127098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2842: real time      0.2859
  RMM-DIIS:  cpu time      1.2157: real time      1.2241
    ORTHCH:  cpu time      0.0552: real time      0.0556
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6790: real time      1.6901

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.5818589E-03  (-0.6190383E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1077693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4173
  0.4749  0.3596

  free energy =  -0.180042073904E+04  energy without entropy=  -0.180040937997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0109: real time      0.0114
    EDDIAG:  cpu time      0.2325: real time      0.2338
  RMM-DIIS:  cpu time      0.9206: real time      0.9272
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2803: real time      1.2895

 eigenvalue-minimisations  :  1321
 total energy-change (2. order) :-0.1110801E-04  (-0.7718338E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1077693 magnetization 

  free energy =  -0.180042075014E+04  energy without entropy=  -0.180041078308E+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      0.5816: real time      0.5848
    FORCOR:  cpu time      0.1003: real time      0.1006
    FORHAR:  cpu time      0.0504: real time      0.0540
    MIXING:  cpu time      0.0011: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.42075014 eV

  energy  without entropy=    -1800.41078308  energy(sigma->0) =    -1800.41576661
 
 d Force =-0.1276914E-01[-0.803E-01, 0.548E-01]  d Energy =-0.1246707E-01-0.302E-03
 d Force =-0.1588633E+01[-0.192E+01,-0.126E+01]  d Ewald  =-0.1588502E+01-0.131E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.511742    1.039287
  FORCE total and by dimension   18.000978    2.922868
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.420750  see above
  kinetic energy EKIN   =        14.179200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  366.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.241550 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1855: real time      0.2195
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135951.66 KBytes
  max/ min on nodes  :       7029.82       4325.88

    ORTHCH:  cpu time      0.2225: real time      0.2236
     LOOP+:  cpu time      8.6725: real time      8.7732


--------------------------------------- Iteration    477(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7403: real time      2.7591
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8660: real time      2.8857

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.3430921E-01  (-0.4998224E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1030576 magnetization 

  free energy =  -0.180038642982E+04  energy without entropy=  -0.180037618236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1008: real time      0.1013
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2263: real time      0.2279
  RMM-DIIS:  cpu time      1.0159: real time      1.0229
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4627: real time      1.4723

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2758600E-02  (-0.3160621E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1098245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6164
  0.6164

  free energy =  -0.180038918842E+04  energy without entropy=  -0.180037680880E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2261: real time      0.2278
  RMM-DIIS:  cpu time      1.2066: real time      1.2149
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6117: real time      1.6226

 eigenvalue-minimisations  :  1767
 total energy-change (2. order) :-0.6023925E-03  (-0.6265805E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1029045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4165
  0.5078  0.3253

  free energy =  -0.180038979082E+04  energy without entropy=  -0.180038061498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      0.9534: real time      0.9600
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3109: real time      1.3198

 eigenvalue-minimisations  :  1355
 total energy-change (2. order) : 0.2256565E-04  (-0.8621057E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1029045 magnetization 

  free energy =  -0.180038976825E+04  energy without entropy=  -0.180037886946E+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      0.5800: real time      0.5838
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0503: real time      0.0505
    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  =     -1800.38976825 eV

  energy  without entropy=    -1800.37886946  energy(sigma->0) =    -1800.38431886
 
 d Force =-0.3131502E-01[-0.989E-01, 0.363E-01]  d Energy =-0.3098189E-01-0.333E-03
 d Force =-0.1791717E+01[-0.212E+01,-0.146E+01]  d Ewald  =-0.1791589E+01-0.128E-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     3.450551    1.038056
  FORCE total and by dimension   17.979652    2.770845
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.389768  see above
  kinetic energy EKIN   =        14.147862
  kin. lattice  EKIN_LAT=         0.000000  (temperature  366.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.241907 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1902: real time      0.1983
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135938.91 KBytes
  max/ min on nodes  :       7030.41       4326.52

    ORTHCH:  cpu time      0.2258: real time      0.2271
     LOOP+:  cpu time      8.5907: real time      8.6582


--------------------------------------- Iteration    478(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8639: real time      2.8832
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9875: real time      3.0076

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.5300563E-01  (-0.3940529E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1116737 magnetization 

  free energy =  -0.180033678519E+04  energy without entropy=  -0.180032475214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2348: real time      0.2363
  RMM-DIIS:  cpu time      1.0155: real time      1.0223
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4314: real time      1.4408

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2536185E-02  (-0.3167114E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1046228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6585
  0.6585

  free energy =  -0.180033932138E+04  energy without entropy=  -0.180032937873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2337: real time      0.2355
  RMM-DIIS:  cpu time      1.2349: real time      1.2437
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6488: real time      1.6604

 eigenvalue-minimisations  :  1753
 total energy-change (2. order) :-0.6207651E-03  (-0.6376700E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1121199 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4319
  0.5708  0.2930

  free energy =  -0.180033994214E+04  energy without entropy=  -0.180032661944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2301: real time      0.2314
  RMM-DIIS:  cpu time      0.9562: real time      0.9630
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3150: real time      1.3239

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.3597169E-04  (-0.8661430E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1121199 magnetization 

  free energy =  -0.180033990617E+04  energy without entropy=  -0.180032877311E+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      0.5811: real time      0.5844
    FORCOR:  cpu time      0.1015: 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  =     -1800.33990617 eV

  energy  without entropy=    -1800.32877311  energy(sigma->0) =    -1800.33433964
 
 d Force =-0.5016430E-01[-0.118E+00, 0.175E-01]  d Energy =-0.4986208E-01-0.302E-03
 d Force =-0.1969615E+01[-0.229E+01,-0.165E+01]  d Ewald  =-0.1969505E+01-0.110E-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     3.335765    1.039056
  FORCE total and by dimension   17.996972    2.702974
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.339906  see above
  kinetic energy EKIN   =        14.097746
  kin. lattice  EKIN_LAT=         0.000000  (temperature  364.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.242160 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1846: real time      0.2216
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135931.19 KBytes
  max/ min on nodes  :       7030.77       4327.01

    ORTHCH:  cpu time      0.2222: real time      0.2240
     LOOP+:  cpu time      8.7144: real time      8.8172


--------------------------------------- Iteration    479(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8218: real time      2.8406
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9457: real time      2.9655

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.7157168E-01  (-0.3836536E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1045087 magnetization 

  free energy =  -0.180026837046E+04  energy without entropy=  -0.180025729419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      1.0182: real time      1.0250
    ORTHCH:  cpu time      0.0567: real time      0.0570
       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      1.4278: real time      1.4371

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2776813E-02  (-0.3535657E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1137973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6249
  0.6249

  free energy =  -0.180027114727E+04  energy without entropy=  -0.180025714570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.1729: real time      1.1812
    ORTHCH:  cpu time      0.0560: real time      0.0563
       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      1.5843: real time      1.5952

 eigenvalue-minimisations  :  1733
 total energy-change (2. order) :-0.6859450E-03  (-0.6934771E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1027297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4332
  0.5767  0.2898

  free energy =  -0.180027183322E+04  energy without entropy=  -0.180026257901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      1.0195: real time      1.0266
    ORTHCH:  cpu time      0.0650: real time      0.0653
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4356: real time      1.4453

 eigenvalue-minimisations  :  1446
 total energy-change (2. order) : 0.1202600E-03  (-0.1040143E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1091115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5969
  0.7539  0.7539  0.2830

  free energy =  -0.180027171296E+04  energy without entropy=  -0.180025983824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0614
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      0.8377: real time      0.8436
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1940: real time      1.2027

 eigenvalue-minimisations  :  1118
 total energy-change (2. order) : 0.5816125E-04  (-0.4202526E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1091115 magnetization 

  free energy =  -0.180027165480E+04  energy without entropy=  -0.180025959482E+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      0.5799: real time      0.5834
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1800.27165480 eV

  energy  without entropy=    -1800.25959482  energy(sigma->0) =    -1800.26562481
 
 d Force =-0.6835295E-01[-0.136E+00,-0.994E-03]  d Energy =-0.6825137E-01-0.102E-03
 d Force =-0.2120338E+01[-0.243E+01,-0.181E+01]  d Ewald  =-0.2120258E+01-0.806E-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     3.221707    1.042388
  FORCE total and by dimension   18.054688    2.666830
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.271655  see above
  kinetic energy EKIN   =        14.029518
  kin. lattice  EKIN_LAT=         0.000000  (temperature  363.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.242137 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1932: real time      0.1999
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135939.74 KBytes
  max/ min on nodes  :       7030.30       4327.81

    ORTHCH:  cpu time      0.2230: real time      0.2248
     LOOP+:  cpu time      9.9304: real time     10.0069


--------------------------------------- Iteration    480(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.7972: real time      2.8171
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9217: real time      2.9424

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.8782678E-01  (-0.3838240E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1147995 magnetization 

  free energy =  -0.180018388617E+04  energy without entropy=  -0.180017059835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2315: real time      0.2332
  RMM-DIIS:  cpu time      1.0166: real time      1.0240
    ORTHCH:  cpu time      0.0556: real time      0.0560
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4288: real time      1.4390

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2701478E-02  (-0.3292645E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1042129 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6000
  0.6000

  free energy =  -0.180018658765E+04  energy without entropy=  -0.180017687810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.1913: real time      1.1996
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6003: real time      1.6111

 eigenvalue-minimisations  :  1767
 total energy-change (2. order) :-0.6636233E-03  (-0.7057427E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1169660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4372
  0.6135  0.2609

  free energy =  -0.180018725128E+04  energy without entropy=  -0.180017214245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2299: real time      0.2316
  RMM-DIIS:  cpu time      0.9638: real time      0.9703
    ORTHCH:  cpu time      0.0557: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.3742: real time      1.3835

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1252386E-03  (-0.9257937E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1085039 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6606
  0.8671  0.8671  0.2476

  free energy =  -0.180018712604E+04  energy without entropy=  -0.180017521716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      0.8520: real time      0.8641
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2072: real time      1.2215

 eigenvalue-minimisations  :  1181
 total energy-change (2. order) : 0.4953022E-04  (-0.4728422E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1085039 magnetization 

  free energy =  -0.180018707651E+04  energy without entropy=  -0.180017490012E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5797: real time      0.5828
    FORCOR:  cpu time      0.1009: 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  =     -1800.18707651 eV

  energy  without entropy=    -1800.17490012  energy(sigma->0) =    -1800.18098831
 
 d Force =-0.8471547E-01[-0.152E+00,-0.179E-01]  d Energy =-0.8457829E-01-0.137E-03
 d Force =-0.2239709E+01[-0.254E+01,-0.193E+01]  d Ewald  =-0.2239667E+01-0.415E-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     3.153572    1.048192
  FORCE total and by dimension   18.155224    2.601108
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.187077  see above
  kinetic energy EKIN   =        13.945017
  kin. lattice  EKIN_LAT=         0.000000  (temperature  360.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.242060 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   365.268
 mean temperature <T/S>/<1/S>  :   365.268

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1944: real time      0.2307
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135937.73 KBytes
  max/ min on nodes  :       7031.12       4329.72

    ORTHCH:  cpu time      0.2228: real time      0.2247
     LOOP+:  cpu time      9.8725: real time      9.9873


--------------------------------------- Iteration    481(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.9125: real time      2.9322
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0370: real time      3.0576

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.1009544E+00  (-0.4107889E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1071985 magnetization 

  free energy =  -0.180008617167E+04  energy without entropy=  -0.180007451709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2329: real time      0.2343
  RMM-DIIS:  cpu time      1.0180: real time      1.0252
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4303: real time      1.4402

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2649754E-02  (-0.2788629E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1185308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4839
  0.4839

  free energy =  -0.180008882143E+04  energy without entropy=  -0.180007316777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2304: real time      0.2318
  RMM-DIIS:  cpu time      1.2075: real time      1.2162
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6167: real time      1.6277

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.5543555E-03  (-0.6448066E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1057177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4213
  0.5873  0.2553

  free energy =  -0.180008937578E+04  energy without entropy=  -0.180007895646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2941: real time      0.2958
  RMM-DIIS:  cpu time      0.9030: real time      0.9101
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3252: real time      1.3349

 eigenvalue-minimisations  :  1301
 total energy-change (2. order) : 0.7157544E-04  (-0.7252460E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1057177 magnetization 

  free energy =  -0.180008930421E+04  energy without entropy=  -0.180007675482E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5781: real time      0.5816
    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  =     -1800.08930421 eV

  energy  without entropy=    -1800.07675482  energy(sigma->0) =    -1800.08302951
 
 d Force =-0.9802430E-01[-0.164E+00,-0.320E-01]  d Energy =-0.9777230E-01-0.252E-03
 d Force =-0.2325717E+01[-0.262E+01,-0.203E+01]  d Ewald  =-0.2325721E+01 0.446E-05


--------------------------------------------------------------------------------------------------------


    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     3.053594    1.056134
  FORCE total and by dimension   18.292769    2.507667
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.089304  see above
  kinetic energy EKIN   =        13.847289
  kin. lattice  EKIN_LAT=         0.000000  (temperature  358.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.242015 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1898: real time      0.1985
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135936.36 KBytes
  max/ min on nodes  :       7034.73       4330.06

    ORTHCH:  cpu time      0.2256: real time      0.2270
     LOOP+:  cpu time      8.7458: real time      8.8163


--------------------------------------- Iteration    482(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.0495: real time      3.0717
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.1741: real time      3.1971

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1098519E+00  (-0.5629687E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1155615 magnetization 

  free energy =  -0.179997952384E+04  energy without entropy=  -0.179996568025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0870: real time      0.0915
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2250: real time      0.2264
  RMM-DIIS:  cpu time      1.0176: real time      1.0243
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4486: real time      1.4617

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2921332E-02  (-0.2850680E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1041944 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4292
  0.4292

  free energy =  -0.179998244517E+04  energy without entropy=  -0.179997284016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.1934: real time      1.2018
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6013: real time      1.6121

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.4217161E-03  (-0.5961519E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1141868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3633
  0.4636  0.2630

  free energy =  -0.179998286689E+04  energy without entropy=  -0.179996907540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      0.9220: real time      0.9281
    ORTHCH:  cpu time      0.0548: real time      0.0551
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.2806: real time      1.2891

 eigenvalue-minimisations  :  1318
 total energy-change (2. order) :-0.2986829E-04  (-0.8161942E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1141868 magnetization 

  free energy =  -0.179998289675E+04  energy without entropy=  -0.179997039820E+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      0.5821: real time      0.5854
    FORCOR:  cpu time      0.1249: real time      0.1253
    FORHAR:  cpu time      0.0589: real time      0.0591
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.98289675 eV

  energy  without entropy=    -1799.97039820  energy(sigma->0) =    -1799.97664748
 
 d Force =-0.1066757E+00[-0.171E+00,-0.421E-01]  d Energy =-0.1064075E+00-0.268E-03
 d Force =-0.2374935E+01[-0.266E+01,-0.209E+01]  d Ewald  =-0.2374980E+01 0.449E-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     2.946359    1.065840
  FORCE total and by dimension   18.460886    2.696934
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.982897  see above
  kinetic energy EKIN   =        13.740982
  kin. lattice  EKIN_LAT=         0.000000  (temperature  355.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.241915 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2073: real time      0.2148
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135935.94 KBytes
  max/ min on nodes  :       7035.82       4331.71

    ORTHCH:  cpu time      0.2254: real time      0.2267
     LOOP+:  cpu time      8.8952: real time      8.9686


--------------------------------------- Iteration    483(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time      2.7459: real time      2.7652
       DOS:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8709: real time      2.8911

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.1124327E+00  (-0.4299616E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1098165 magnetization 

  free energy =  -0.179987043415E+04  energy without entropy=  -0.179985848194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2294: real time      0.2310
  RMM-DIIS:  cpu time      1.0165: real time      1.0234
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4261: real time      1.4356

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2831296E-02  (-0.2918072E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1174858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4405
  0.4405

  free energy =  -0.179987326544E+04  energy without entropy=  -0.179985853055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      1.1862: real time      1.1947
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5970: real time      1.6082

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.5271682E-03  (-0.5783643E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1090376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3147
  0.3565  0.2729

  free energy =  -0.179987379261E+04  energy without entropy=  -0.179986245893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      0.9165: real time      0.9234
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2736: real time      1.2829

 eigenvalue-minimisations  :  1325
 total energy-change (2. order) :-0.1103780E-04  (-0.8324191E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1090376 magnetization 

  free energy =  -0.179987380365E+04  energy without entropy=  -0.179986109750E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5807: real time      0.5843
    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  =     -1799.87380365 eV

  energy  without entropy=    -1799.86109750  energy(sigma->0) =    -1799.86745058
 
 d Force =-0.1094463E+00[-0.173E+00,-0.464E-01]  d Energy =-0.1090931E+00-0.353E-03
 d Force =-0.2387535E+01[-0.266E+01,-0.211E+01]  d Ewald  =-0.2387622E+01 0.879E-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     3.087402    1.076475
  FORCE total and by dimension   18.645098    2.867587
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.873804  see above
  kinetic energy EKIN   =        13.631955
  kin. lattice  EKIN_LAT=         0.000000  (temperature  352.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.241849 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1844: real time      0.2458
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135932.52 KBytes
  max/ min on nodes  :       7036.51       4330.64

    ORTHCH:  cpu time      0.2237: real time      0.2251
     LOOP+:  cpu time      8.4994: real time      8.6220


--------------------------------------- Iteration    484(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8337: real time      2.8529
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9587: real time      2.9787

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1080247E+00  (-0.2895077E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1148885 magnetization 

  free energy =  -0.179976576789E+04  energy without entropy=  -0.179975277468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0865: real time      0.0871
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      1.0162: real time      1.0237
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4512: real time      1.4613

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2363571E-02  (-0.2796319E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1114167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6315
  0.6315

  free energy =  -0.179976813146E+04  energy without entropy=  -0.179975593586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2310: real time      0.2326
  RMM-DIIS:  cpu time      1.2067: real time      1.2155
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0600: real time      0.0602
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6276: real time      1.6391

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.5903440E-03  (-0.6100828E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1139905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5225
  0.5225  0.5225

  free energy =  -0.179976872181E+04  energy without entropy=  -0.179975530318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0860: real time      0.0865
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      0.9197: real time      0.9261
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.3065: real time      1.3151

 eigenvalue-minimisations  :  1303
 total energy-change (2. order) :-0.2508790E-04  (-0.7381715E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1139905 magnetization 

  free energy =  -0.179976874689E+04  energy without entropy=  -0.179975676819E+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      0.5815: real time      0.5847
    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  =     -1799.76874689 eV

  energy  without entropy=    -1799.75676819  energy(sigma->0) =    -1799.76275754
 
 d Force =-0.1053633E+00[-0.166E+00,-0.443E-01]  d Energy =-0.1050568E+00-0.307E-03
 d Force =-0.2363200E+01[-0.263E+01,-0.210E+01]  d Ewald  =-0.2363319E+01 0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.606229    1.087232
  FORCE total and by dimension   18.831403    3.386315
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.768747  see above
  kinetic energy EKIN   =        13.527021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.241726 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1879: real time      0.2053
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135921.52 KBytes
  max/ min on nodes  :       7034.13       4330.95

    ORTHCH:  cpu time      0.2231: real time      0.2243
     LOOP+:  cpu time      8.6801: real time      8.7562


--------------------------------------- Iteration    485(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.8193: real time      2.8394
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9428: real time      2.9637

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.9698642E-01  (-0.3759772E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1101982 magnetization 

  free energy =  -0.179967173539E+04  energy without entropy=  -0.179965988981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2287: real time      0.2312
  RMM-DIIS:  cpu time      1.0180: real time      1.0251
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4269: real time      1.4375

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2616528E-02  (-0.2999320E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1161828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6303
  0.6303

  free energy =  -0.179967435191E+04  energy without entropy=  -0.179966058614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2258: real time      0.2273
  RMM-DIIS:  cpu time      1.1824: real time      1.1912
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0670: real time      0.0672
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6056: real time      1.6170

 eigenvalue-minimisations  :  1761
 total energy-change (2. order) :-0.5926097E-03  (-0.6170069E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1079957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4160
  0.5562  0.2758

  free energy =  -0.179967494452E+04  energy without entropy=  -0.179966452852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0735: real time      0.0759
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2270: real time      0.2287
  RMM-DIIS:  cpu time      0.9477: real time      0.9543
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.3176: real time      1.3285

 eigenvalue-minimisations  :  1355
 total energy-change (2. order) : 0.4251822E-04  (-0.8519945E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1079957 magnetization 

  free energy =  -0.179967490201E+04  energy without entropy=  -0.179966252152E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0502
    FORLOC:  cpu time      0.0391: real time      0.0393
    FORNL :  cpu time      0.5804: real time      0.5837
    FORCOR:  cpu time      0.1006: real time      0.1010
    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  =     -1799.67490201 eV

  energy  without entropy=    -1799.66252152  energy(sigma->0) =    -1799.66871176
 
 d Force =-0.9404361E-01[-0.153E+00,-0.348E-01]  d Energy =-0.9384489E-01-0.199E-03
 d Force =-0.2305996E+01[-0.256E+01,-0.205E+01]  d Ewald  =-0.2306146E+01 0.150E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.092403    1.096773
  FORCE total and by dimension   18.996665    3.855612
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.674902  see above
  kinetic energy EKIN   =        13.433373
  kin. lattice  EKIN_LAT=         0.000000  (temperature  347.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.241529 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1926: real time      0.1994
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135922.40 KBytes
  max/ min on nodes  :       7035.33       4332.08

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.6317: real time      8.7025


--------------------------------------- Iteration    486(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0131: real time      0.0131
     EDDAV:  cpu time      2.7263: real time      2.7449
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8512: real time      2.8707

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.7887278E-01  (-0.3824707E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1158330 magnetization 

  free energy =  -0.179959607175E+04  energy without entropy=  -0.179958351766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2279: real time      0.2292
  RMM-DIIS:  cpu time      1.0812: real time      1.0915
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4889: real time      1.5017

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2430871E-02  (-0.2766300E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1083282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6324
  0.6324

  free energy =  -0.179959850262E+04  energy without entropy=  -0.179958810526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0705: real time      0.0718
    SETDIJ:  cpu time      0.0143: real time      0.0144
    EDDIAG:  cpu time      0.2808: real time      0.2826
  RMM-DIIS:  cpu time      1.1889: real time      1.1970
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6637: real time      1.6753

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.4827797E-03  (-0.5279644E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1160725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4193
  0.5748  0.2638

  free energy =  -0.179959898540E+04  energy without entropy=  -0.179958514158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2264: real time      0.2278
  RMM-DIIS:  cpu time      0.9485: real time      0.9552
    ORTHCH:  cpu time      0.0557: real time      0.0559
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3013: real time      1.3109

 eigenvalue-minimisations  :  1334
 total energy-change (2. order) : 0.3991916E-04  (-0.7708640E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1160725 magnetization 

  free energy =  -0.179959894548E+04  energy without entropy=  -0.179958718122E+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      0.5833: real time      0.5865
    FORCOR:  cpu time      0.1016: 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  =     -1799.59894548 eV

  energy  without entropy=    -1799.58718122  energy(sigma->0) =    -1799.59306335
 
 d Force =-0.7606566E-01[-0.134E+00,-0.185E-01]  d Energy =-0.7595653E-01-0.109E-03
 d Force =-0.2220473E+01[-0.247E+01,-0.197E+01]  d Ewald  =-0.2220628E+01 0.156E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: 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     4.492804    1.104318
  FORCE total and by dimension   19.127342    4.243048
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.598945  see above
  kinetic energy EKIN   =        13.357627
  kin. lattice  EKIN_LAT=         0.000000  (temperature  345.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.241319 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1926: real time      0.1990
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135917.88 KBytes
  max/ min on nodes  :       7036.04       4331.67

    ORTHCH:  cpu time      0.2240: real time      0.2252
     LOOP+:  cpu time      8.6490: real time      8.7191


--------------------------------------- Iteration    487(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7219: real time      2.7412
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8435: real time      2.8636

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5506056E-01  (-0.3033524E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1069973 magnetization 

  free energy =  -0.179954392483E+04  energy without entropy=  -0.179953299604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2319: real time      0.2335
  RMM-DIIS:  cpu time      1.0160: real time      1.0231
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4275: real time      1.4373

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2031696E-02  (-0.2982644E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1128723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7182
  0.7182

  free energy =  -0.179954595653E+04  energy without entropy=  -0.179953352565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      1.1644: real time      1.1726
    ORTHCH:  cpu time      0.0816: real time      0.0820
       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      1.6005: real time      1.6112

 eigenvalue-minimisations  :  1721
 total energy-change (2. order) :-0.5476868E-03  (-0.5867553E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1068417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4673
  0.5890  0.3456

  free energy =  -0.179954650422E+04  energy without entropy=  -0.179953678847E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2332: real time      0.2350
  RMM-DIIS:  cpu time      0.9838: real time      0.9908
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.3445: real time      1.3542

 eigenvalue-minimisations  :  1393
 total energy-change (2. order) : 0.3734580E-04  (-0.8473268E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1068417 magnetization 

  free energy =  -0.179954646687E+04  energy without entropy=  -0.179953488886E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0380: real time      0.0385
    FORNL :  cpu time      0.5796: real time      0.5831
    FORCOR:  cpu time      0.1004: 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  =     -1799.54646687 eV

  energy  without entropy=    -1799.53488886  energy(sigma->0) =    -1799.54067786
 
 d Force =-0.5258922E-01[-0.109E+00, 0.376E-02]  d Energy =-0.5247861E-01-0.111E-03
 d Force =-0.2115997E+01[-0.236E+01,-0.187E+01]  d Ewald  =-0.2116149E+01 0.152E-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     4.790344    1.108647
  FORCE total and by dimension   19.202324    4.529995
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.546467  see above
  kinetic energy EKIN   =        13.305231
  kin. lattice  EKIN_LAT=         0.000000  (temperature  344.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.241236 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.1853: real time      0.2212
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135918.43 KBytes
  max/ min on nodes  :       7035.98       4332.30

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      8.5465: real time      8.6441


--------------------------------------- Iteration    488(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0591
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8465: real time      2.8658
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9676: real time      2.9879

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.2835212E-01  (-0.3519857E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1131399 magnetization 

  free energy =  -0.179951815210E+04  energy without entropy=  -0.179950684066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.0160: real time      1.0228
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4266: real time      1.4360

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2135545E-02  (-0.3253581E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1072780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7461
  0.7461

  free energy =  -0.179952028764E+04  energy without entropy=  -0.179951048820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2274: real time      0.2306
  RMM-DIIS:  cpu time      1.2039: real time      1.2136
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6108: real time      1.6248

 eigenvalue-minimisations  :  1748
 total energy-change (2. order) :-0.6462206E-03  (-0.6784506E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1127369 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4768
  0.6266  0.3270

  free energy =  -0.179952093386E+04  energy without entropy=  -0.179950855127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2264: real time      0.2278
  RMM-DIIS:  cpu time      0.9720: real time      0.9789
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.3267: real time      1.3358

 eigenvalue-minimisations  :  1393
 total energy-change (2. order) : 0.2676048E-04  (-0.8728154E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1127369 magnetization 

  free energy =  -0.179952090710E+04  energy without entropy=  -0.179951039536E+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      0.5941: real time      0.5976
    FORCOR:  cpu time      0.1335: real time      0.1340
    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  =     -1799.52090710 eV

  energy  without entropy=    -1799.51039536  energy(sigma->0) =    -1799.51565123
 
 d Force =-0.2565817E-01[-0.813E-01, 0.300E-01]  d Energy =-0.2555977E-01-0.984E-04
 d Force =-0.2001855E+01[-0.225E+01,-0.176E+01]  d Ewald  =-0.2001992E+01 0.136E-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     4.970213    1.109117
  FORCE total and by dimension   19.210470    4.701098
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.520907  see above
  kinetic energy EKIN   =        13.279603
  kin. lattice  EKIN_LAT=         0.000000  (temperature  343.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.241304 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1852: real time      0.2153
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135912.37 KBytes
  max/ min on nodes  :       7037.93       4331.92

    ORTHCH:  cpu time      0.2235: real time      0.2255
     LOOP+:  cpu time      8.7138: real time      8.8064


--------------------------------------- Iteration    489(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.8603: real time      2.8797
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9846: real time      3.0048

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.8872389E-03  (-0.4310239E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1028786 magnetization 

  free energy =  -0.179952004662E+04  energy without entropy=  -0.179951053701E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0810: real time      0.0864
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2242: real time      0.2256
  RMM-DIIS:  cpu time      1.0174: real time      1.0241
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4437: real time      1.4578

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2387344E-02  (-0.3447953E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1087718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7313
  0.7313

  free energy =  -0.179952243397E+04  energy without entropy=  -0.179951159300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      1.1423: real time      1.1507
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5491: real time      1.5599

 eigenvalue-minimisations  :  1698
 total energy-change (2. order) :-0.5754192E-03  (-0.6348121E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1043658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4804
  0.5479  0.4128

  free energy =  -0.179952300939E+04  energy without entropy=  -0.179951431503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2271: real time      0.2288
  RMM-DIIS:  cpu time      1.0449: real time      1.0531
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4514: real time      1.4622

 eigenvalue-minimisations  :  1450
 total energy-change (2. order) :-0.1459091E-05  (-0.1001033E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1079468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6303
  0.7915  0.7915  0.3078

  free energy =  -0.179952301085E+04  energy without entropy=  -0.179951289234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0609
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2259: real time      0.2273
  RMM-DIIS:  cpu time      0.8643: real time      0.8701
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2198: real time      1.2278

 eigenvalue-minimisations  :  1127
 total energy-change (2. order) : 0.8316174E-04  (-0.3845223E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1079468 magnetization 

  free energy =  -0.179952292768E+04  energy without entropy=  -0.179951291741E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0495
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5787: real time      0.5825
    FORCOR:  cpu time      0.0999: 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  =     -1799.52292768 eV

  energy  without entropy=    -1799.51291741  energy(sigma->0) =    -1799.51792255
 
 d Force = 0.1998505E-02[-0.539E-01, 0.579E-01]  d Energy = 0.2020582E-02-0.221E-04
 d Force =-0.1891312E+01[-0.214E+01,-0.164E+01]  d Ewald  =-0.1891429E+01 0.117E-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     5.030386    1.105294
  FORCE total and by dimension   19.144248    4.752043
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.522928  see above
  kinetic energy EKIN   =        13.281452
  kin. lattice  EKIN_LAT=         0.000000  (temperature  343.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.241475 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1845: real time      0.2203
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135911.28 KBytes
  max/ min on nodes  :       7039.75       4332.77

    ORTHCH:  cpu time      0.2214: real time      0.2232
     LOOP+:  cpu time      9.9746: real time     10.0863


--------------------------------------- Iteration    490(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7487: real time      2.7674
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8732: real time      2.8927

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2461479E-01  (-0.3893887E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1064211 magnetization 

  free energy =  -0.179954762564E+04  energy without entropy=  -0.179953818062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2308: real time      0.2324
  RMM-DIIS:  cpu time      1.0183: real time      1.0256
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4291: real time      1.4392

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2212934E-02  (-0.2953518E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1033347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7553
  0.7553

  free energy =  -0.179954983857E+04  energy without entropy=  -0.179954129375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2306: real time      0.2320
  RMM-DIIS:  cpu time      1.1834: real time      1.1919
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5936: real time      1.6045

 eigenvalue-minimisations  :  1762
 total energy-change (2. order) :-0.5722909E-03  (-0.6112845E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1059255 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5242
  0.5242  0.5242

  free energy =  -0.179955041086E+04  energy without entropy=  -0.179954056121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      0.9338: real time      0.9404
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2919: real time      1.3007

 eigenvalue-minimisations  :  1315
 total energy-change (2. order) :-0.7946299E-05  (-0.7331160E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1059255 magnetization 

  free energy =  -0.179955041881E+04  energy without entropy=  -0.179954157124E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0495
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5791: real time      0.5825
    FORCOR:  cpu time      0.1010: 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  =     -1799.55041881 eV

  energy  without entropy=    -1799.54157124  energy(sigma->0) =    -1799.54599502
 
 d Force = 0.2735173E-01[-0.294E-01, 0.841E-01]  d Energy = 0.2749112E-01-0.139E-03
 d Force =-0.1795420E+01[-0.205E+01,-0.154E+01]  d Ewald  =-0.1795513E+01 0.923E-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     4.969333    1.098047
  FORCE total and by dimension   19.018727    4.680543
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.550419  see above
  kinetic energy EKIN   =        13.308492
  kin. lattice  EKIN_LAT=         0.000000  (temperature  344.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.241927 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   348.555
 mean temperature <T/S>/<1/S>  :   348.555

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2135: real time      0.2274
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135911.08 KBytes
  max/ min on nodes  :       7041.89       4333.47

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.5468: real time      8.6209


--------------------------------------- Iteration    491(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7233: real time      2.7434
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8477: real time      2.8686

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.4491669E-01  (-0.4304672E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0979502 magnetization 

  free energy =  -0.179959532755E+04  energy without entropy=  -0.179958739260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0962: real time      0.0968
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      1.0652: real time      1.0727
    ORTHCH:  cpu time      0.0563: real time      0.0565
       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      1.5092: real time      1.5193

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2227437E-02  (-0.2822127E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1016095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7523
  0.7523

  free energy =  -0.179959755499E+04  energy without entropy=  -0.179958916303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2290: real time      0.2303
  RMM-DIIS:  cpu time      1.1956: real time      1.2039
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6040: real time      1.6146

 eigenvalue-minimisations  :  1761
 total energy-change (2. order) :-0.5579865E-03  (-0.5802198E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1011296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6581
  0.6581  0.6581

  free energy =  -0.179959811297E+04  energy without entropy=  -0.179959035327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      0.9180: real time      0.9246
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2755: real time      1.2845

 eigenvalue-minimisations  :  1305
 total energy-change (2. order) :-0.1569260E-04  (-0.7237447E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1011296 magnetization 

  free energy =  -0.179959812867E+04  energy without entropy=  -0.179958971773E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6310: real time      0.6404
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0503: 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  =     -1799.59812867 eV

  energy  without entropy=    -1799.58971773  energy(sigma->0) =    -1799.59392320
 
 d Force = 0.4765641E-01[-0.108E-01, 0.106E+00]  d Energy = 0.4770986E-01-0.535E-04
 d Force =-0.1726026E+01[-0.199E+01,-0.147E+01]  d Ewald  =-0.1726092E+01 0.663E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0909


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.798522    1.087891
  FORCE total and by dimension   18.842825    4.495449
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.598129  see above
  kinetic energy EKIN   =        13.355702
  kin. lattice  EKIN_LAT=         0.000000  (temperature  345.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.242427 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1837: real time      0.2119
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135922.97 KBytes
  max/ min on nodes  :       7047.66       4333.20

    ORTHCH:  cpu time      0.2225: real time      0.2238
     LOOP+:  cpu time      8.6175: real time      8.7271


--------------------------------------- Iteration    492(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.6857: real time      2.7065
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8105: real time      2.8322

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.5792085E-01  (-0.3943781E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0994298 magnetization 

  free energy =  -0.179965603383E+04  energy without entropy=  -0.179964882970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      1.1122: real time      1.1195
    ORTHCH:  cpu time      0.0554: real time      0.0559
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5217: real time      1.5316

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2365055E-02  (-0.2987624E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0978537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7103
  0.7103

  free energy =  -0.179965839888E+04  energy without entropy=  -0.179965166386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0612
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2270: real time      0.2283
  RMM-DIIS:  cpu time      1.1804: real time      1.1884
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5880: real time      1.5989

 eigenvalue-minimisations  :  1754
 total energy-change (2. order) :-0.5668525E-03  (-0.6099951E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0988581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6158
  0.6158  0.6158

  free energy =  -0.179965896574E+04  energy without entropy=  -0.179965163338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      0.9369: real time      0.9437
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2948: real time      1.3038

 eigenvalue-minimisations  :  1325
 total energy-change (2. order) :-0.1023501E-04  (-0.7591758E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0988581 magnetization 

  free energy =  -0.179965897597E+04  energy without entropy=  -0.179965212066E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5784: real time      0.5818
    FORCOR:  cpu time      0.1011: real time      0.1014
    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  =     -1799.65897597 eV

  energy  without entropy=    -1799.65212066  energy(sigma->0) =    -1799.65554832
 
 d Force = 0.6072976E-01[ 0.282E-03, 0.121E+00]  d Energy = 0.6084730E-01-0.118E-03
 d Force =-0.1690757E+01[-0.196E+01,-0.142E+01]  d Ewald  =-0.1690807E+01 0.505E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.531383    1.076685
  FORCE total and by dimension   18.648725    4.206861
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.658976  see above
  kinetic energy EKIN   =        13.415909
  kin. lattice  EKIN_LAT=         0.000000  (temperature  347.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.243067 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1924: real time      0.1990
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135918.16 KBytes
  max/ min on nodes  :       7050.05       4332.01

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.5528: real time      8.6215


--------------------------------------- Iteration    493(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.8551: real time      2.8747
       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      2.9776: real time      2.9981

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.6261009E-01  (-0.3478772E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0918059 magnetization 

  free energy =  -0.179972157583E+04  energy without entropy=  -0.179971566776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      1.0155: real time      1.0232
    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      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4244: real time      1.4356

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2218360E-02  (-0.2883862E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0954408 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7442
  0.7442

  free energy =  -0.179972379418E+04  energy without entropy=  -0.179971756399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      1.1992: real time      1.2083
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6082: real time      1.6197

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.5891289E-03  (-0.6247364E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0954630 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7156
  0.7156  0.7156

  free energy =  -0.179972438331E+04  energy without entropy=  -0.179971860733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2260: real time      0.2274
  RMM-DIIS:  cpu time      0.9285: real time      0.9350
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2837: real time      1.2924

 eigenvalue-minimisations  :  1318
 total energy-change (2. order) : 0.4837260E-05  (-0.7240009E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0954630 magnetization 

  free energy =  -0.179972437848E+04  energy without entropy=  -0.179971820759E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0491: real time      0.0493
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5788: real time      0.5821
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1799.72437848 eV

  energy  without entropy=    -1799.71820759  energy(sigma->0) =    -1799.72129303
 
 d Force = 0.6533478E-01[ 0.263E-02, 0.128E+00]  d Energy = 0.6540251E-01-0.677E-04
 d Force =-0.1695879E+01[-0.198E+01,-0.141E+01]  d Ewald  =-0.1695924E+01 0.445E-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     4.189215    1.065836
  FORCE total and by dimension   18.460822    3.832407
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.724378  see above
  kinetic energy EKIN   =        13.480706
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.243672 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1836: real time      0.2205
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135934.13 KBytes
  max/ min on nodes  :       7051.94       4332.34

    ORTHCH:  cpu time      0.2251: real time      0.2264
     LOOP+:  cpu time      8.6235: real time      8.7224


--------------------------------------- Iteration    494(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.6820: real time      2.7010
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8053: real time      2.8251

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.5855887E-01  (-0.3888354E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0923759 magnetization 

  free energy =  -0.179978294218E+04  energy without entropy=  -0.179977799127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      1.0708: real time      1.0780
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4793: real time      1.4889

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2295388E-02  (-0.2970251E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0912116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7445
  0.7445

  free energy =  -0.179978523757E+04  energy without entropy=  -0.179978080224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2268: real time      0.2283
  RMM-DIIS:  cpu time      1.1687: real time      1.1800
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5771: real time      1.5910

 eigenvalue-minimisations  :  1739
 total energy-change (2. order) :-0.5324398E-03  (-0.5704513E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0923167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6656
  0.6656  0.6656

  free energy =  -0.179978577001E+04  energy without entropy=  -0.179978078147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      0.9387: real time      0.9454
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.2934: real time      1.3025

 eigenvalue-minimisations  :  1335
 total energy-change (2. order) :-0.1115920E-04  (-0.7888751E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0923167 magnetization 

  free energy =  -0.179978578117E+04  energy without entropy=  -0.179978107306E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6147: real time      0.6183
    FORCOR:  cpu time      0.0999: real time      0.1003
    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  =     -1799.78578117 eV

  energy  without entropy=    -1799.78107306  energy(sigma->0) =    -1799.78342711
 
 d Force = 0.6131371E-01[-0.346E-02, 0.126E+00]  d Energy = 0.6140269E-01-0.890E-04
 d Force =-0.1741853E+01[-0.203E+01,-0.145E+01]  d Ewald  =-0.1741898E+01 0.448E-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     3.796562    1.057318
  FORCE total and by dimension   18.313279    3.393045
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.785781  see above
  kinetic energy EKIN   =        13.541534
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.244247 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1845: real time      0.2190
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135929.87 KBytes
  max/ min on nodes  :       7053.11       4330.77

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.5320: real time      8.6292


--------------------------------------- Iteration    495(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      2.6815: real time      2.7003
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8070: real time      2.8266

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.4679920E-01  (-0.3998127E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0852557 magnetization 

  free energy =  -0.179983256921E+04  energy without entropy=  -0.179982888345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2628: real time      0.2644
  RMM-DIIS:  cpu time      1.0643: real time      1.0725
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5053: real time      1.5163

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2285944E-02  (-0.2822147E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0893009 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7298
  0.7298

  free energy =  -0.179983485515E+04  energy without entropy=  -0.179983078920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2270: real time      0.2283
  RMM-DIIS:  cpu time      1.1987: real time      1.2069
    ORTHCH:  cpu time      0.0923: real time      0.0927
       DOS:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6447: real time      1.6555

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.5551908E-03  (-0.5827691E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0896748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7305
  0.7305  0.7305

  free energy =  -0.179983541035E+04  energy without entropy=  -0.179983170961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      0.9250: real time      0.9349
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2821: real time      1.2943

 eigenvalue-minimisations  :  1315
 total energy-change (2. order) :-0.5173046E-05  (-0.7475588E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0896748 magnetization 

  free energy =  -0.179983541552E+04  energy without entropy=  -0.179983153571E+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      0.6527: real time      0.6604
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0615: real time      0.0617
    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  =     -1799.83541552 eV

  energy  without entropy=    -1799.83153571  energy(sigma->0) =    -1799.83347562
 
 d Force = 0.4964830E-01[-0.168E-01, 0.116E+00]  d Energy = 0.4963435E-01 0.139E-04
 d Force =-0.1826882E+01[-0.213E+01,-0.152E+01]  d Ewald  =-0.1826940E+01 0.579E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0886: real time      0.0890


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.596635    1.052103
  FORCE total and by dimension   18.222952    2.960958
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.835416  see above
  kinetic energy EKIN   =        13.590795
  kin. lattice  EKIN_LAT=         0.000000  (temperature  351.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.244621 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.1839: real time      0.2198
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135911.65 KBytes
  max/ min on nodes  :       7054.05       4330.14

    ORTHCH:  cpu time      0.2236: real time      0.2248
     LOOP+:  cpu time      8.6672: real time      8.7712


--------------------------------------- Iteration    496(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.6852: real time      2.7035
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.8116: real time      2.8307

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.2883509E-01  (-0.4148098E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0868932 magnetization 

  free energy =  -0.179986424543E+04  energy without entropy=  -0.179986132838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0848
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2237: real time      0.2251
  RMM-DIIS:  cpu time      1.0155: real time      1.0223
    ORTHCH:  cpu time      0.0553: real time      0.0555
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4380: real time      1.4520

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2663441E-02  (-0.3143784E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0859472 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6969
  0.6969

  free energy =  -0.179986690888E+04  energy without entropy=  -0.179986442547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0600
    SETDIJ:  cpu time      0.0105: real time      0.0133
    EDDIAG:  cpu time      0.2252: real time      0.2268
  RMM-DIIS:  cpu time      1.2768: real time      1.2856
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6800: real time      1.6943

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.6501012E-03  (-0.6868202E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0864740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6884
  0.6884  0.6884

  free energy =  -0.179986755898E+04  energy without entropy=  -0.179986482030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3070: real time      0.3085
  RMM-DIIS:  cpu time      0.9405: real time      0.9469
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3769: real time      1.3857

 eigenvalue-minimisations  :  1353
 total energy-change (2. order) :-0.9720861E-05  (-0.8472954E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0864740 magnetization 

  free energy =  -0.179986756870E+04  energy without entropy=  -0.179986487499E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0496
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5800: real time      0.5840
    FORCOR:  cpu time      0.1010: real time      0.1013
    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  =     -1799.86756870 eV

  energy  without entropy=    -1799.86487499  energy(sigma->0) =    -1799.86622184
 
 d Force = 0.3206767E-01[-0.355E-01, 0.996E-01]  d Energy = 0.3215318E-01-0.855E-04
 d Force =-0.1944374E+01[-0.226E+01,-0.163E+01]  d Ewald  =-0.1944443E+01 0.693E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: 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     3.702842    1.051471
  FORCE total and by dimension   18.212016    3.169659
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.867569  see above
  kinetic energy EKIN   =        13.622611
  kin. lattice  EKIN_LAT=         0.000000  (temperature  352.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.244957 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1907: real time      0.1995
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135918.90 KBytes
  max/ min on nodes  :       7054.37       4328.84

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.6435: real time      8.7250


--------------------------------------- Iteration    497(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7005: real time      2.7190
       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      2.8236: real time      2.8431

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.7790343E-02  (-0.4392583E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0805807 magnetization 

  free energy =  -0.179987534932E+04  energy without entropy=  -0.179987358090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0613
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      1.0159: real time      1.0227
    ORTHCH:  cpu time      0.0556: real time      0.0558
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4242: real time      1.4335

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2629235E-02  (-0.3051486E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0844903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7028
  0.7028

  free energy =  -0.179987797855E+04  energy without entropy=  -0.179987588284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2253: real time      0.2267
  RMM-DIIS:  cpu time      1.2122: real time      1.2207
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6185: real time      1.6295

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.6635651E-03  (-0.6796990E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0853230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7821
  0.7821  0.7821

  free energy =  -0.179987864212E+04  energy without entropy=  -0.179987670628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2261: real time      0.2275
  RMM-DIIS:  cpu time      0.9455: real time      0.9521
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2998: real time      1.3084

 eigenvalue-minimisations  :  1361
 total energy-change (2. order) :-0.1581175E-04  (-0.8676550E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0853230 magnetization 

  free energy =  -0.179987865793E+04  energy without entropy=  -0.179987671216E+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      0.6218: real time      0.6291
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.87865793 eV

  energy  without entropy=    -1799.87671216  energy(sigma->0) =    -1799.87768505
 
 d Force = 0.1103103E-01[-0.569E-01, 0.789E-01]  d Energy = 0.1108923E-01-0.582E-04
 d Force =-0.2087182E+01[-0.241E+01,-0.177E+01]  d Ewald  =-0.2087263E+01 0.815E-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     3.842004    1.054975
  FORCE total and by dimension   18.272706    3.360247
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.878658  see above
  kinetic energy EKIN   =        13.633535
  kin. lattice  EKIN_LAT=         0.000000  (temperature  352.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.245123 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1850: real time      0.2209
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135928.67 KBytes
  max/ min on nodes  :       7055.88       4326.60

    ORTHCH:  cpu time      0.2231: real time      0.2243
     LOOP+:  cpu time      8.5427: real time      8.6422


--------------------------------------- Iteration    498(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7236: real time      2.7435
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8469: real time      2.8676

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1378303E-01  (-0.4508541E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0836124 magnetization 

  free energy =  -0.179986485909E+04  energy without entropy=  -0.179986350851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1077: real time      0.1082
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2290: real time      0.2303
  RMM-DIIS:  cpu time      1.5550: real time      1.5648
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0127: real time      2.0249

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2413682E-02  (-0.2813877E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0824984 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7088
  0.7088

  free energy =  -0.179986727277E+04  energy without entropy=  -0.179986618175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2241: real time      0.2255
  RMM-DIIS:  cpu time      1.1949: real time      1.2030
    ORTHCH:  cpu time      0.0544: real time      0.0548
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5970: real time      1.6075

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.5525337E-03  (-0.5713513E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0826552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7192
  0.7192  0.7192

  free energy =  -0.179986782531E+04  energy without entropy=  -0.179986664547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2264: real time      0.2277
  RMM-DIIS:  cpu time      0.9219: real time      0.9293
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2764: real time      1.2860

 eigenvalue-minimisations  :  1306
 total energy-change (2. order) :-0.1261108E-04  (-0.7502236E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0826552 magnetization 

  free energy =  -0.179986783792E+04  energy without entropy=  -0.179986663673E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5814: real time      0.5847
    FORCOR:  cpu time      0.1009: 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  =     -1799.86783792 eV

  energy  without entropy=    -1799.86663673  energy(sigma->0) =    -1799.86723733
 
 d Force =-0.1086466E-01[-0.784E-01, 0.567E-01]  d Energy =-0.1082001E-01-0.447E-04
 d Force =-0.2245448E+01[-0.257E+01,-0.192E+01]  d Ewald  =-0.2245539E+01 0.910E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.998673    1.062317
  FORCE total and by dimension   18.399862    3.524806
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.867838  see above
  kinetic energy EKIN   =        13.622698
  kin. lattice  EKIN_LAT=         0.000000  (temperature  352.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.245140 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1920: real time      0.1991
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135934.84 KBytes
  max/ min on nodes  :       7056.88       4327.78

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      9.0724: real time      9.1439


--------------------------------------- Iteration    499(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7591: real time      2.7811
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8836: real time      2.9064

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3434142E-01  (-0.3724281E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0785824 magnetization 

  free energy =  -0.179983348389E+04  energy without entropy=  -0.179983282051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      1.0172: real time      1.0244
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4296: real time      1.4391

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2368979E-02  (-0.2726670E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0818246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7000
  0.7000

  free energy =  -0.179983585286E+04  energy without entropy=  -0.179983502699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0609
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2290: real time      0.2303
  RMM-DIIS:  cpu time      1.2133: real time      1.2219
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6228: real time      1.6347

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.6221205E-03  (-0.6364094E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0826538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7751
  0.7751  0.7751

  free energy =  -0.179983647499E+04  energy without entropy=  -0.179983569964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      0.8843: real time      1.5173
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2393: real time      1.8745

 eigenvalue-minimisations  :  1323
 total energy-change (2. order) :-0.1935669E-04  (-0.7562739E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0826538 magnetization 

  free energy =  -0.179983649434E+04  energy without entropy=  -0.179983573629E+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      0.6206: real time      0.6248
    FORCOR:  cpu time      0.1164: real time      0.1175
    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  =     -1799.83649434 eV

  energy  without entropy=    -1799.83573629  energy(sigma->0) =    -1799.83611531
 
 d Force =-0.3139565E-01[-0.982E-01, 0.354E-01]  d Energy =-0.3134358E-01-0.521E-04
 d Force =-0.2410845E+01[-0.274E+01,-0.208E+01]  d Ewald  =-0.2410941E+01 0.956E-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     4.237707    1.072292
  FORCE total and by dimension   18.572648    3.770313
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.836494  see above
  kinetic energy EKIN   =        13.591436
  kin. lattice  EKIN_LAT=         0.000000  (temperature  351.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.245059 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1921: real time      0.1998
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135934.09 KBytes
  max/ min on nodes  :       7059.26       4325.45

    ORTHCH:  cpu time      0.2249: real time      0.2262
     LOOP+:  cpu time      8.5732: real time      9.2727


--------------------------------------- Iteration    500(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7862: real time      2.8051
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9097: real time      2.9295

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.5227437E-01  (-0.4020196E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0812235 magnetization 

  free energy =  -0.179978420061E+04  energy without entropy=  -0.179978373141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0612
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.0184: real time      1.0261
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4324: real time      1.4434

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2715434E-02  (-0.3027170E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0804912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7142
  0.7142

  free energy =  -0.179978691605E+04  energy without entropy=  -0.179978651955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      1.2178: real time      1.2267
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6293: real time      1.6410

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.7301997E-03  (-0.7370574E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0807237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7063
  0.7063  0.7063

  free energy =  -0.179978764625E+04  energy without entropy=  -0.179978722306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2267: real time      0.2281
  RMM-DIIS:  cpu time      0.9402: real time      0.9470
    ORTHCH:  cpu time      0.0555: real time      0.0559
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2953: real time      1.3045

 eigenvalue-minimisations  :  1331
 total energy-change (2. order) :-0.3603814E-04  (-0.8708357E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0807237 magnetization 

  free energy =  -0.179978768229E+04  energy without entropy=  -0.179978725071E+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      0.5789: real time      0.5825
    FORCOR:  cpu time      0.1015: real time      0.1019
    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  =     -1799.78768229 eV

  energy  without entropy=    -1799.78725071  energy(sigma->0) =    -1799.78746650
 
 d Force =-0.4889222E-01[-0.115E+00, 0.167E-01]  d Energy =-0.4881206E-01-0.802E-04
 d Force =-0.2574887E+01[-0.290E+01,-0.224E+01]  d Ewald  =-0.2574990E+01 0.103E-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     4.481844    1.083778
  FORCE total and by dimension   18.771581    4.056463
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.787682  see above
  kinetic energy EKIN   =        13.542751
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.244931 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   350.327
 mean temperature <T/S>/<1/S>  :   350.327

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1949: real time      0.2090
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135926.34 KBytes
  max/ min on nodes  :       7059.70       4324.48

    ORTHCH:  cpu time      0.2233: real time      0.2247
     LOOP+:  cpu time      8.6074: real time      8.6838


--------------------------------------- Iteration    501(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7850: real time      2.8043
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9072: real time      2.9275

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.6528183E-01  (-0.5226467E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0781318 magnetization 

  free energy =  -0.179972236442E+04  energy without entropy=  -0.179972213055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    501(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2340: real time      0.2355
  RMM-DIIS:  cpu time      1.0206: real time      1.0287
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4345: real time      1.4450

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2639058E-02  (-0.2827545E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0805144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6765
  0.6765

  free energy =  -0.179972500348E+04  energy without entropy=  -0.179972472364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    501(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2335: real time      0.2349
  RMM-DIIS:  cpu time      1.2444: real time      1.2530
    ORTHCH:  cpu time      0.0563: real time      0.0576
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6569: real time      1.6690

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.6321519E-03  (-0.6324757E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0811193 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7162
  0.7162  0.7162

  free energy =  -0.179972563563E+04  energy without entropy=  -0.179972537018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    501(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0236: real time      0.0236
    EDDIAG:  cpu time      0.2314: real time      0.2328
  RMM-DIIS:  cpu time      0.9081: real time      0.9148
    ORTHCH:  cpu time      0.0552: real time      0.0556
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.2802: real time      1.2893

 eigenvalue-minimisations  :  1285
 total energy-change (2. order) :-0.4744429E-04  (-0.8117230E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0811193 magnetization 

  free energy =  -0.179972568308E+04  energy without entropy=  -0.179972542273E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5806: real time      0.5870
    FORCOR:  cpu time      0.0995: real time      0.1106
    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  =     -1799.72568308 eV

  energy  without entropy=    -1799.72542273  energy(sigma->0) =    -1799.72555290
 
 d Force =-0.6215608E-01[-0.126E+00, 0.204E-02]  d Energy =-0.6199921E-01-0.157E-03
 d Force =-0.2732278E+01[-0.306E+01,-0.240E+01]  d Ewald  =-0.2732365E+01 0.869E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0789


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.683365    1.095277
  FORCE total and by dimension   18.970757    4.286285
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.725683  see above
  kinetic energy EKIN   =        13.480832
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.244851 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1840: real time      0.2192
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135927.31 KBytes
  max/ min on nodes  :       7060.93       4321.84

    ORTHCH:  cpu time      0.2229: real time      0.2243
     LOOP+:  cpu time      8.6109: real time      8.7223


--------------------------------------- Iteration    502(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7807: real time      2.8004
       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      2.9043: real time      2.9249

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.7342381E-01  (-0.4073795E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0808875 magnetization 

  free energy =  -0.179965221182E+04  energy without entropy=  -0.179965205096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    502(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2310: real time      0.2323
  RMM-DIIS:  cpu time      1.0652: real time      1.0723
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0494: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4756: real time      1.4855

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2264553E-02  (-0.2481106E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0799025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6628
  0.6628

  free energy =  -0.179965447638E+04  energy without entropy=  -0.179965433799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    502(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2287: real time      0.2306
  RMM-DIIS:  cpu time      1.2144: real time      1.2229
    ORTHCH:  cpu time      0.0904: real time      0.0908
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      0.0815: real time      0.0824
    MIXING:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      1.6961: real time      1.7085

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.5300769E-03  (-0.5369031E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0798839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6931
  0.6931  0.6931

  free energy =  -0.179965500645E+04  energy without entropy=  -0.179965485970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    502(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0704: real time      0.0709
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3138: real time      0.3157
  RMM-DIIS:  cpu time      0.8854: real time      0.8916
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3385: real time      1.3473

 eigenvalue-minimisations  :  1269
 total energy-change (2. order) :-0.2749541E-04  (-0.6807609E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0798839 magnetization 

  free energy =  -0.179965503395E+04  energy without entropy=  -0.179965488437E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5805: real time      0.5837
    FORCOR:  cpu time      0.0997: real time      0.1001
    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  =     -1799.65503395 eV

  energy  without entropy=    -1799.65488437  energy(sigma->0) =    -1799.65495916
 
 d Force =-0.7084934E-01[-0.134E+00,-0.791E-02]  d Energy =-0.7064913E-01-0.200E-03
 d Force =-0.2878477E+01[-0.321E+01,-0.255E+01]  d Ewald  =-0.2878550E+01 0.729E-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     4.843846    1.105833
  FORCE total and by dimension   19.153582    4.465507
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.655034  see above
  kinetic energy EKIN   =        13.410214
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.244820 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1919: real time      0.1998
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135926.27 KBytes
  max/ min on nodes  :       7061.40       4320.19

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.7519: real time      8.8228


--------------------------------------- Iteration    503(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.6995: real time      2.7181
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      2.8236: real time      2.8430

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.7830753E-01  (-0.3724214E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0771942 magnetization 

  free energy =  -0.179957669893E+04  energy without entropy=  -0.179957661367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    503(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1184: real time      0.1233
    SETDIJ:  cpu time      0.0144: real time      0.0144
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      1.0587: real time      1.0657
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0688: real time      0.0690
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5504: real time      1.5644

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.2456940E-02  (-0.2741765E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0797442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6635
  0.6635

  free energy =  -0.179957915587E+04  energy without entropy=  -0.179957904965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    503(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2290: real time      0.2303
  RMM-DIIS:  cpu time      1.2201: real time      1.2297
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6280: real time      1.6400

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.6981733E-03  (-0.7023574E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0804322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8089
  0.8089  0.8089

  free energy =  -0.179957985404E+04  energy without entropy=  -0.179957975465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    503(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      0.9395: real time      0.9462
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2970: real time      1.3058

 eigenvalue-minimisations  :  1358
 total energy-change (2. order) :-0.3259526E-04  (-0.8005797E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0804322 magnetization 

  free energy =  -0.179957988664E+04  energy without entropy=  -0.179957979078E+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      0.5813: real time      0.5875
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1799.57988664 eV

  energy  without entropy=    -1799.57979078  energy(sigma->0) =    -1799.57983871
 
 d Force =-0.7535659E-01[-0.137E+00,-0.135E-01]  d Energy =-0.7514731E-01-0.209E-03
 d Force =-0.3012341E+01[-0.334E+01,-0.268E+01]  d Ewald  =-0.3012391E+01 0.505E-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     4.955356    1.114584
  FORCE total and by dimension   19.305157    4.588873
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.579887  see above
  kinetic energy EKIN   =        13.335053
  kin. lattice  EKIN_LAT=         0.000000  (temperature  345.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.244834 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1851: real time      0.2201
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135932.08 KBytes
  max/ min on nodes  :       7062.74       4316.80

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.6312: real time      8.7340


--------------------------------------- Iteration    504(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.6948: real time      2.7133
       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      2.8187: real time      2.8381

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.7977745E-01  (-0.5310845E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0796442 magnetization 

  free energy =  -0.179950007659E+04  energy without entropy=  -0.179950000972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    504(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2317: real time      0.2331
  RMM-DIIS:  cpu time      1.0181: real time      1.0252
    ORTHCH:  cpu time      0.0553: real time      0.0555
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0496: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4284: real time      1.4381

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2837744E-02  (-0.3028466E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0790006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7500
  0.7500

  free energy =  -0.179950291434E+04  energy without entropy=  -0.179950285665E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    504(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: 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      1.2869: real time      1.2986
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0781: real time      0.0785
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7250: real time      1.7395

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.7214977E-03  (-0.7090540E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0793198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7363
  0.7363  0.7363

  free energy =  -0.179950363583E+04  energy without entropy=  -0.179950357442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    504(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      0.8980: real time      0.9052
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2568: real time      1.2663

 eigenvalue-minimisations  :  1295
 total energy-change (2. order) :-0.5710866E-04  (-0.8587475E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0793198 magnetization 

  free energy =  -0.179950369294E+04  energy without entropy=  -0.179950363093E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0499
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5813: real time      0.5847
    FORCOR:  cpu time      0.1004: 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  =     -1799.50369294 eV

  energy  without entropy=    -1799.50363093  energy(sigma->0) =    -1799.50366194
 
 d Force =-0.7643947E-01[-0.138E+00,-0.154E-01]  d Energy =-0.7619369E-01-0.246E-03
 d Force =-0.3133509E+01[-0.346E+01,-0.281E+01]  d Ewald  =-0.3133540E+01 0.309E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.024034    1.121320
  FORCE total and by dimension   19.421827    4.664568
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.503693  see above
  kinetic energy EKIN   =        13.258760
  kin. lattice  EKIN_LAT=         0.000000  (temperature  343.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.244932 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1948: real time      0.2016
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135926.69 KBytes
  max/ min on nodes  :       7063.13       4314.33

    ORTHCH:  cpu time      0.2255: real time      0.2267
     LOOP+:  cpu time      8.5733: real time      8.6450


--------------------------------------- Iteration    505(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0767
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.7953: real time      2.8149
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9356: real time      2.9561

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.7775136E-01  (-0.4333364E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0778391 magnetization 

  free energy =  -0.179942588448E+04  energy without entropy=  -0.179942584094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    505(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0992: real time      0.0998
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2241: real time      0.2255
  RMM-DIIS:  cpu time      1.0169: real time      1.0239
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4599: real time      1.4695

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2431429E-02  (-0.2505588E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0793224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6797
  0.6797

  free energy =  -0.179942831590E+04  energy without entropy=  -0.179942826697E+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      0.2273: real time      0.2289
  RMM-DIIS:  cpu time      1.2597: real time      1.2855
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6657: real time      1.6941

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.5536818E-03  (-0.5494078E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0797082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6364
  0.6364  0.6364

  free energy =  -0.179942886959E+04  energy without entropy=  -0.179942882308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    505(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2254: real time      0.2267
  RMM-DIIS:  cpu time      0.8865: real time      0.8932
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2393: real time      1.2483

 eigenvalue-minimisations  :  1261
 total energy-change (2. order) :-0.5813458E-04  (-0.7086468E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0797082 magnetization 

  free energy =  -0.179942892772E+04  energy without entropy=  -0.179942888182E+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      0.5828: real time      0.5866
    FORCOR:  cpu time      0.1015: 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  =     -1799.42892772 eV

  energy  without entropy=    -1799.42888182  energy(sigma->0) =    -1799.42890477
 
 d Force =-0.7501642E-01[-0.136E+00,-0.145E-01]  d Energy =-0.7476522E-01-0.251E-03
 d Force =-0.3243208E+01[-0.357E+01,-0.292E+01]  d Ewald  =-0.3243205E+01-0.293E-05


--------------------------------------------------------------------------------------------------------


    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     5.048130    1.125786
  FORCE total and by dimension   19.499191    4.693679
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.428928  see above
  kinetic energy EKIN   =        13.183836
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.245092 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1824: real time      0.2427
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135936.70 KBytes
  max/ min on nodes  :       7065.64       4314.48

    ORTHCH:  cpu time      0.2251: real time      0.2264
     LOOP+:  cpu time      8.6344: real time      8.7730


--------------------------------------- Iteration    506(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7355: real time      2.7538
       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      2.8598: real time      2.8789

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.7510335E-01  (-0.3477821E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0790086 magnetization 

  free energy =  -0.179935376624E+04  energy without entropy=  -0.179935372861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    506(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0611
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2898: real time      0.2915
  RMM-DIIS:  cpu time      1.7322: real time      1.7409
    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      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.2025: real time      2.2149

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2390715E-02  (-0.2498400E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0784678 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6253
  0.6253

  free energy =  -0.179935615696E+04  energy without entropy=  -0.179935612342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    506(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0801: real time      0.0806
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.7909: real time      0.7937
  RMM-DIIS:  cpu time      1.2897: real time      1.2988
    ORTHCH:  cpu time      0.0548: real time      0.0553
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.2819: real time      2.2950

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.6055345E-03  (-0.6077585E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0786959 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6257
  0.6257  0.6257

  free energy =  -0.179935676249E+04  energy without entropy=  -0.179935672758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    506(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2221: real time      0.2235
  RMM-DIIS:  cpu time      0.9138: real time      0.9204
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2644: real time      1.2733

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.4044024E-04  (-0.6581383E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0786959 magnetization 

  free energy =  -0.179935680293E+04  energy without entropy=  -0.179935676765E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0500
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5802: real time      0.5835
    FORCOR:  cpu time      0.1015: real time      0.1020
    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  =     -1799.35680293 eV

  energy  without entropy=    -1799.35676765  energy(sigma->0) =    -1799.35678529
 
 d Force =-0.7239896E-01[-0.133E+00,-0.118E-01]  d Energy =-0.7212479E-01-0.274E-03
 d Force =-0.3342254E+01[-0.367E+01,-0.302E+01]  d Ewald  =-0.3342229E+01-0.250E-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     5.040472    1.128488
  FORCE total and by dimension   19.545993    4.688685
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0007

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.356803  see above
  kinetic energy EKIN   =        13.111489
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.245314 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1856: real time      0.2581
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135945.35 KBytes
  max/ min on nodes  :       7068.22       4313.73

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time      9.9446: real time     10.0806


--------------------------------------- Iteration    507(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7550: real time      2.7743
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8808: real time      2.9009

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.7222612E-01  (-0.3495809E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0765835 magnetization 

  free energy =  -0.179928453637E+04  energy without entropy=  -0.179928450655E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    507(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0611
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      1.0172: real time      1.0246
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4248: real time      1.4353

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2336138E-02  (-0.2498100E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0781057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6055
  0.6055

  free energy =  -0.179928687251E+04  energy without entropy=  -0.179928683807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    507(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2261: real time      0.2276
  RMM-DIIS:  cpu time      1.2224: real time      1.2318
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6266: real time      1.6386

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.6001290E-03  (-0.6016729E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0785565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7724
  0.7724  0.7724

  free energy =  -0.179928747264E+04  energy without entropy=  -0.179928743976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    507(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2240: real time      0.2254
  RMM-DIIS:  cpu time      0.9005: real time      0.9073
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2521: real time      1.2610

 eigenvalue-minimisations  :  1289
 total energy-change (2. order) :-0.3261529E-04  (-0.7149732E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0785565 magnetization 

  free energy =  -0.179928750525E+04  energy without entropy=  -0.179928747331E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0499
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5816: real time      0.5852
    FORCOR:  cpu time      0.1028: real time      0.1044
    FORHAR:  cpu time      0.0644: real time      0.0646
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.28750525 eV

  energy  without entropy=    -1799.28747331  energy(sigma->0) =    -1799.28748928
 
 d Force =-0.6961515E-01[-0.130E+00,-0.883E-02]  d Energy =-0.6929768E-01-0.317E-03
 d Force =-0.3431563E+01[-0.376E+01,-0.310E+01]  d Ewald  =-0.3431522E+01-0.414E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0829: 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     4.996764    1.129961
  FORCE total and by dimension   19.571498    4.645656
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.287505  see above
  kinetic energy EKIN   =        13.041897
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.245608 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1840: real time      0.2304
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135943.67 KBytes
  max/ min on nodes  :       7069.62       4311.30

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.5390: real time      8.6661


--------------------------------------- Iteration    508(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0574: real time      0.0579
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.7584: real time      2.7779
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8809: real time      2.9014

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.6952591E-01  (-0.3763975E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0776664 magnetization 

  free energy =  -0.179921794673E+04  energy without entropy=  -0.179921791296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    508(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      1.0655: real time      1.0728
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4784: real time      1.4884

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2291365E-02  (-0.2449405E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0770864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6064
  0.6064

  free energy =  -0.179922023809E+04  energy without entropy=  -0.179922020818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    508(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.2213: real time      1.2299
    ORTHCH:  cpu time      0.0559: real time      0.0563
       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      1.6298: real time      1.6413

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.5747728E-03  (-0.5740820E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0771788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7553
  0.7553  0.7553

  free energy =  -0.179922081286E+04  energy without entropy=  -0.179922078192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    508(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      0.8877: real time      0.8944
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2447: real time      1.2537

 eigenvalue-minimisations  :  1274
 total energy-change (2. order) :-0.2906886E-04  (-0.6960040E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0771788 magnetization 

  free energy =  -0.179922084193E+04  energy without entropy=  -0.179922081035E+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      0.6356: real time      0.6427
    FORCOR:  cpu time      0.1004: real time      0.1009
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.22084193 eV

  energy  without entropy=    -1799.22081035  energy(sigma->0) =    -1799.22082614
 
 d Force =-0.6703397E-01[-0.128E+00,-0.603E-02]  d Energy =-0.6666332E-01-0.371E-03
 d Force =-0.3510439E+01[-0.384E+01,-0.318E+01]  d Ewald  =-0.3510385E+01-0.541E-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     4.926931    1.130826
  FORCE total and by dimension   19.586479    4.573954
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.220842  see above
  kinetic energy EKIN   =        12.974884
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.245958 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1920: real time      0.1996
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135939.56 KBytes
  max/ min on nodes  :       7070.24       4312.67

    ORTHCH:  cpu time      0.2221: real time      0.2235
     LOOP+:  cpu time      8.6274: real time      8.7005


--------------------------------------- Iteration    509(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7515: real time      2.7707
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8743: real time      2.8944

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.6729318E-01  (-0.3608337E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0748586 magnetization 

  free energy =  -0.179915351968E+04  energy without entropy=  -0.179915348475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    509(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2311: real time      0.2324
  RMM-DIIS:  cpu time      1.1156: real time      1.1230
    ORTHCH:  cpu time      0.0567: 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      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5272: real time      1.5371

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2145376E-02  (-0.2251275E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0760675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5845
  0.5845

  free energy =  -0.179915566506E+04  energy without entropy=  -0.179915562654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    509(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2285: real time      0.2298
  RMM-DIIS:  cpu time      1.2136: real time      1.2222
    ORTHCH:  cpu time      0.0592: real time      0.0595
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6246: real time      1.6357

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4992749E-03  (-0.4964930E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0766069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7270
  0.7270  0.7270

  free energy =  -0.179915616433E+04  energy without entropy=  -0.179915612704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    509(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2275: real time      0.2288
  RMM-DIIS:  cpu time      0.8809: real time      0.8874
    ORTHCH:  cpu time      0.0557: real time      0.0561
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2369: real time      1.2455

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) :-0.4532123E-04  (-0.6983526E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0766069 magnetization 

  free energy =  -0.179915620966E+04  energy without entropy=  -0.179915617311E+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      0.5811: real time      0.5843
    FORCOR:  cpu time      0.0991: 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  =     -1799.15620966 eV

  energy  without entropy=    -1799.15617311  energy(sigma->0) =    -1799.15619138
 
 d Force =-0.6495262E-01[-0.126E+00,-0.351E-02]  d Energy =-0.6463228E-01-0.320E-03
 d Force =-0.3577331E+01[-0.390E+01,-0.325E+01]  d Ewald  =-0.3577275E+01-0.555E-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     4.838965    1.131857
  FORCE total and by dimension   19.604341    4.482913
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.156210  see above
  kinetic energy EKIN   =        12.909975
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.246235 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1844: real time      0.2204
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135942.08 KBytes
  max/ min on nodes  :       7071.14       4312.77

    ORTHCH:  cpu time      0.2227: real time      0.2241
     LOOP+:  cpu time      8.5909: real time      8.6913


--------------------------------------- Iteration    510(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.8922: real time      2.9131
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0173: real time      3.0390

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.6523556E-01  (-0.3198150E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0753673 magnetization 

  free energy =  -0.179909092877E+04  energy without entropy=  -0.179909087980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    510(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0831
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2255: real time      0.2269
  RMM-DIIS:  cpu time      1.0186: 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      0.0497: real time      0.0501
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4411: real time      1.4566

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2034915E-02  (-0.2137150E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0749701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6382
  0.6382

  free energy =  -0.179909296369E+04  energy without entropy=  -0.179909291911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    510(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      1.2124: real time      1.2211
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6232: real time      1.6343

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4997716E-03  (-0.5000188E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0751307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7056
  0.7056  0.7056

  free energy =  -0.179909346346E+04  energy without entropy=  -0.179909341768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    510(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0586
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2267: real time      0.2281
  RMM-DIIS:  cpu time      0.8684: real time      0.8745
    ORTHCH:  cpu time      0.0553: real time      0.0557
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2217: real time      1.2300

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.3683141E-04  (-0.5999243E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0751307 magnetization 

  free energy =  -0.179909350029E+04  energy without entropy=  -0.179909345389E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0496
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5793: real time      0.5826
    FORCOR:  cpu time      0.1026: real time      0.1031
    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  =     -1799.09350029 eV

  energy  without entropy=    -1799.09345389  energy(sigma->0) =    -1799.09347709
 
 d Force =-0.6305475E-01[-0.125E+00,-0.151E-02]  d Energy =-0.6270936E-01-0.345E-03
 d Force =-0.3628366E+01[-0.395E+01,-0.330E+01]  d Ewald  =-0.3628318E+01-0.478E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.734758    1.133631
  FORCE total and by dimension   19.635058    4.374220
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.093500  see above
  kinetic energy EKIN   =        12.847007
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.246493 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   340.381
 mean temperature <T/S>/<1/S>  :   340.381

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1977: real time      0.2119
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135936.30 KBytes
  max/ min on nodes  :       7070.16       4313.12

    ORTHCH:  cpu time      0.2214: real time      0.2227
     LOOP+:  cpu time      8.6491: real time      8.7317


--------------------------------------- Iteration    511(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.6839: real time      2.7027
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8075: real time      2.8271

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.6344791E-01  (-0.4617108E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0734473 magnetization 

  free energy =  -0.179903001555E+04  energy without entropy=  -0.179902995013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    511(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      1.0803: real time      1.0875
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4910: real time      1.5007

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2532256E-02  (-0.2614969E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0738438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6823
  0.6823

  free energy =  -0.179903254780E+04  energy without entropy=  -0.179903247869E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    511(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      1.2168: real time      1.2260
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6240: real time      1.6357

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.6071645E-03  (-0.5976818E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0739802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7279
  0.7279  0.7279

  free energy =  -0.179903315497E+04  energy without entropy=  -0.179903308715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    511(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      0.8845: real time      0.8908
    ORTHCH:  cpu time      0.0633: real time      0.0636
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2461: real time      1.2545

 eigenvalue-minimisations  :  1261
 total energy-change (2. order) :-0.5455148E-04  (-0.7164264E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0739802 magnetization 

  free energy =  -0.179903320952E+04  energy without entropy=  -0.179903314231E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0747
    FORLOC:  cpu time      0.0424: real time      0.0425
    FORNL :  cpu time      0.5940: real time      0.5973
    FORCOR:  cpu time      0.1007: real time      0.1039
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.03320952 eV

  energy  without entropy=    -1799.03314231  energy(sigma->0) =    -1799.03317591
 
 d Force =-0.6067993E-01[-0.122E+00, 0.988E-03]  d Energy =-0.6029077E-01-0.389E-03
 d Force =-0.3658848E+01[-0.398E+01,-0.334E+01]  d Ewald  =-0.3658802E+01-0.458E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: 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     4.614398    1.136508
  FORCE total and by dimension   19.684902    4.300260
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.033210  see above
  kinetic energy EKIN   =        12.786469
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.246740 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.1848: real time      0.2176
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135923.40 KBytes
  max/ min on nodes  :       7071.80       4312.54

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.5426: real time      8.6465


--------------------------------------- Iteration    512(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7181: real time      2.7364
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8435: real time      2.8626

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.5956802E-01  (-0.4223088E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0723796 magnetization 

  free energy =  -0.179897358695E+04  energy without entropy=  -0.179897348019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    512(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0805: real time      0.0810
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2236: real time      0.2249
  RMM-DIIS:  cpu time      1.0145: real time      1.0217
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4386: real time      1.4483

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2407990E-02  (-0.2491088E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0719728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7013
  0.7013

  free energy =  -0.179897599494E+04  energy without entropy=  -0.179897589336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    512(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2252: real time      0.2269
  RMM-DIIS:  cpu time      1.2150: real time      1.2235
    ORTHCH:  cpu time      0.0568: real time      0.0570
       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      1.6222: real time      1.6335

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.5533770E-03  (-0.5436245E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0720645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6960
  0.6960  0.6960

  free energy =  -0.179897654832E+04  energy without entropy=  -0.179897644496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    512(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2235: real time      0.2256
  RMM-DIIS:  cpu time      0.8841: real time      0.8903
    ORTHCH:  cpu time      0.0557: real time      0.0559
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2352: real time      1.2443

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.5814862E-04  (-0.7270932E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0720645 magnetization 

  free energy =  -0.179897660647E+04  energy without entropy=  -0.179897650221E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6220: real time      0.6254
    FORCOR:  cpu time      0.1253: real time      0.1256
    FORHAR:  cpu time      0.0513: real time      0.0517
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.97660647 eV

  energy  without entropy=    -1798.97650221  energy(sigma->0) =    -1798.97655434
 
 d Force =-0.5697606E-01[-0.118E+00, 0.437E-02]  d Energy =-0.5660305E-01-0.373E-03
 d Force =-0.3663179E+01[-0.398E+01,-0.334E+01]  d Ewald  =-0.3663153E+01-0.255E-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     4.482437    1.140592
  FORCE total and by dimension   19.755638    4.289428
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.976606  see above
  kinetic energy EKIN   =        12.729693
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.246913 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1921: real time      0.1993
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135916.51 KBytes
  max/ min on nodes  :       7069.60       4310.91

    ORTHCH:  cpu time      0.2234: real time      0.2248
     LOOP+:  cpu time      8.5454: real time      8.6131


--------------------------------------- Iteration    513(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7109: real time      2.7302
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8351: real time      2.8552

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5319839E-01  (-0.3727781E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0700628 magnetization 

  free energy =  -0.179892334993E+04  energy without entropy=  -0.179892317871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    513(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0607
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      1.0157: real time      1.0224
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4246: real time      1.4345

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2288491E-02  (-0.2344928E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0703338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5870
  0.5870

  free energy =  -0.179892563842E+04  energy without entropy=  -0.179892546468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    513(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2258: real time      0.2274
  RMM-DIIS:  cpu time      1.2718: real time      1.2805
    ORTHCH:  cpu time      0.0668: real time      0.0671
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6889: real time      1.7002

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.5590276E-03  (-0.5553127E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0704519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6061
  0.6061  0.6061

  free energy =  -0.179892619745E+04  energy without entropy=  -0.179892602538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    513(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2466: real time      0.2480
  RMM-DIIS:  cpu time      0.8764: real time      0.8825
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2511: real time      1.2593

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.5016341E-04  (-0.6518760E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0704519 magnetization 

  free energy =  -0.179892624761E+04  energy without entropy=  -0.179892607561E+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      0.5807: real time      0.5846
    FORCOR:  cpu time      0.1021: real time      0.1024
    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  =     -1798.92624761 eV

  energy  without entropy=    -1798.92607561  energy(sigma->0) =    -1798.92616161
 
 d Force =-0.5074417E-01[-0.111E+00, 0.100E-01]  d Energy =-0.5035885E-01-0.385E-03
 d Force =-0.3636020E+01[-0.395E+01,-0.332E+01]  d Ewald  =-0.3635996E+01-0.242E-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     4.342690    1.145388
  FORCE total and by dimension   19.838704    4.233357
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.926248  see above
  kinetic energy EKIN   =        12.679189
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.247059 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1901: real time      0.1983
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135911.20 KBytes
  max/ min on nodes  :       7070.16       4309.58

    ORTHCH:  cpu time      0.2240: real time      0.2252
     LOOP+:  cpu time      8.5388: real time      8.6078


--------------------------------------- Iteration    514(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.6906: real time      2.7097
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8132: real time      2.8331

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.4360774E-01  (-0.3989034E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0687538 magnetization 

  free energy =  -0.179888258971E+04  energy without entropy=  -0.179888229924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    514(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0645: real time      0.0655
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      1.0174: real time      1.0247
    ORTHCH:  cpu time      0.0542: real time      0.0545
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4328: real time      1.4432

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2208271E-02  (-0.2284271E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0681900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5375
  0.5375

  free energy =  -0.179888479798E+04  energy without entropy=  -0.179888452143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    514(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2336: real time      0.2350
  RMM-DIIS:  cpu time      1.2107: real time      1.2195
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6251: real time      1.6363

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.5051189E-03  (-0.4997690E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0680543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7158
  0.7158  0.7158

  free energy =  -0.179888530310E+04  energy without entropy=  -0.179888502448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    514(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2319: real time      0.2335
  RMM-DIIS:  cpu time      0.8681: real time      0.8745
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2280: real time      1.2367

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.4153903E-04  (-0.6858560E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0680543 magnetization 

  free energy =  -0.179888534463E+04  energy without entropy=  -0.179888506249E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6347: real time      0.6382
    FORCOR:  cpu time      0.1306: real time      0.1311
    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  =     -1798.88534463 eV

  energy  without entropy=    -1798.88506249  energy(sigma->0) =    -1798.88520356
 
 d Force =-0.4126631E-01[-0.101E+00, 0.188E-01]  d Energy =-0.4090298E-01-0.363E-03
 d Force =-0.3572714E+01[-0.388E+01,-0.326E+01]  d Ewald  =-0.3572696E+01-0.188E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.193760    1.150455
  FORCE total and by dimension   19.926465    4.131150
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.885345  see above
  kinetic energy EKIN   =        12.638179
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.247166 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1892: real time      0.1968
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135909.23 KBytes
  max/ min on nodes  :       7066.62       4306.70

    ORTHCH:  cpu time      0.2241: real time      0.2253
     LOOP+:  cpu time      8.5193: real time      8.5874


--------------------------------------- Iteration    515(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8290: real time      2.8488
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9525: real time      2.9730

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.3024114E-01  (-0.2549785E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0659430 magnetization 

  free energy =  -0.179885506195E+04  energy without entropy=  -0.179885461684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    515(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2430: real time      0.2445
  RMM-DIIS:  cpu time      1.0164: real time      1.0234
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4390: real time      1.4487

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1846522E-02  (-0.1929251E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0658954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5168
  0.5168

  free energy =  -0.179885690848E+04  energy without entropy=  -0.179885646396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    515(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2265: real time      0.2279
  RMM-DIIS:  cpu time      1.2203: real time      1.2289
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6259: real time      1.6370

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.4738342E-03  (-0.4789221E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0658170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7170
  0.7170  0.7170

  free energy =  -0.179885738231E+04  energy without entropy=  -0.179885694059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    515(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2261: real time      0.2275
  RMM-DIIS:  cpu time      0.8710: real time      0.8778
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2243: real time      1.2333

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.2325830E-04  (-0.5480316E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0658170 magnetization 

  free energy =  -0.179885740557E+04  energy without entropy=  -0.179885696290E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0699: real time      0.0704
    FORLOC:  cpu time      0.0412: real time      0.0413
    FORNL :  cpu time      0.5808: real time      0.5843
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1798.85740557 eV

  energy  without entropy=    -1798.85696290  energy(sigma->0) =    -1798.85718423
 
 d Force =-0.2825662E-01[-0.875E-01, 0.310E-01]  d Energy =-0.2793907E-01-0.318E-03
 d Force =-0.3471105E+01[-0.378E+01,-0.317E+01]  d Ewald  =-0.3471087E+01-0.175E-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     4.040917    1.154744
  FORCE total and by dimension   20.000757    3.985932
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.857406  see above
  kinetic energy EKIN   =        12.610152
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.247254 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1796: real time      0.2324
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135914.15 KBytes
  max/ min on nodes  :       7065.43       4307.65

    ORTHCH:  cpu time      0.2217: real time      0.2229
     LOOP+:  cpu time      8.5914: real time      8.7048


--------------------------------------- Iteration    516(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.7324: real time      2.7520
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8563: real time      2.8768

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.1408300E-01  (-0.3531696E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0633333 magnetization 

  free energy =  -0.179884329931E+04  energy without entropy=  -0.179884265662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    516(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3257: real time      0.3276
  RMM-DIIS:  cpu time      1.0325: real time      1.0395
    ORTHCH:  cpu time      0.0544: real time      0.0547
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5374: real time      1.5474

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2017943E-02  (-0.2093435E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0630172 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6115
  0.6115

  free energy =  -0.179884531725E+04  energy without entropy=  -0.179884468161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    516(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      1.2191: real time      1.2296
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6272: real time      1.6401

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4556371E-03  (-0.4528923E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0629241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7457
  0.7457  0.7457

  free energy =  -0.179884577289E+04  energy without entropy=  -0.179884513469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    516(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      0.8686: real time      0.8744
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2284: real time      1.2365

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.3619119E-04  (-0.6114348E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0629241 magnetization 

  free energy =  -0.179884580908E+04  energy without entropy=  -0.179884516876E+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      0.5786: real time      0.5820
    FORCOR:  cpu time      0.1003: 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  =     -1798.84580908 eV

  energy  without entropy=    -1798.84516876  energy(sigma->0) =    -1798.84548892
 
 d Force =-0.1194962E-01[-0.705E-01, 0.466E-01]  d Energy =-0.1159649E-01-0.353E-03
 d Force =-0.3331620E+01[-0.363E+01,-0.303E+01]  d Ewald  =-0.3331586E+01-0.336E-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     3.883801    1.157144
  FORCE total and by dimension   20.042324    3.798119
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.845809  see above
  kinetic energy EKIN   =        12.598360
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.247449 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1853: real time      0.2336
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135903.12 KBytes
  max/ min on nodes  :       7063.87       4307.72

    ORTHCH:  cpu time      0.2216: real time      0.2229
     LOOP+:  cpu time      8.5786: real time      8.6874


--------------------------------------- Iteration    517(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0826: real time      0.0900
    SETDIJ:  cpu time      0.0146: real time      0.0147
     EDDAV:  cpu time      2.7816: real time      2.8028
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9324: real time      2.9613

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.4634442E-02  (-0.2390271E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0600454 magnetization 

  free energy =  -0.179885040733E+04  energy without entropy=  -0.179884958276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    517(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0821
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2266: real time      0.2281
  RMM-DIIS:  cpu time      1.0156: real time      1.0230
    ORTHCH:  cpu time      0.0557: real time      0.0560
       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      1.4380: real time      1.4529

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1776571E-02  (-0.1850862E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0599753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7164
  0.7164

  free energy =  -0.179885218390E+04  energy without entropy=  -0.179885134696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    517(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2273: real time      0.2288
  RMM-DIIS:  cpu time      1.2229: real time      1.2321
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6303: real time      1.6420

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.4528953E-03  (-0.4490367E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0599597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6822
  0.6822  0.6822

  free energy =  -0.179885263680E+04  energy without entropy=  -0.179885179833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    517(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      0.8380: real time      0.8442
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1942: real time      1.2025

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.3697327E-04  (-0.5125943E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0599597 magnetization 

  free energy =  -0.179885267377E+04  energy without entropy=  -0.179885183628E+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      0.5809: real time      0.5843
    FORCOR:  cpu time      0.1009: 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  =     -1798.85267377 eV

  energy  without entropy=    -1798.85183628  energy(sigma->0) =    -1798.85225502
 
 d Force = 0.6523434E-02[-0.518E-01, 0.649E-01]  d Energy = 0.6864690E-02-0.341E-03
 d Force =-0.3157919E+01[-0.345E+01,-0.286E+01]  d Ewald  =-0.3157875E+01-0.446E-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     3.875541    1.157028
  FORCE total and by dimension   20.040305    3.717719
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.852674  see above
  kinetic energy EKIN   =        12.604938
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.247736 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1931: real time      0.2004
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135900.15 KBytes
  max/ min on nodes  :       7065.95       4306.59

    ORTHCH:  cpu time      0.2239: real time      0.2253
     LOOP+:  cpu time      8.5382: real time      8.6287


--------------------------------------- Iteration    518(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.6590: real time      2.6771
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.7838: real time      2.8028

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.2342780E-01  (-0.3134283E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0568796 magnetization 

  free energy =  -0.179887606459E+04  energy without entropy=  -0.179887508290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0690
    SETDIJ:  cpu time      0.0287: real time      0.0288
    EDDIAG:  cpu time      0.2387: real time      0.2401
  RMM-DIIS:  cpu time      1.0225: real time      1.0294
    ORTHCH:  cpu time      0.0576: real time      0.0585
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4694: real time      1.4794

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1859635E-02  (-0.1934523E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0565733 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7184
  0.7184

  free energy =  -0.179887792423E+04  energy without entropy=  -0.179887692862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      1.2144: real time      1.2249
    ORTHCH:  cpu time      0.0577: real time      0.0579
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6350: real time      1.6481

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4391123E-03  (-0.4358537E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0564804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6069
  0.6069  0.6069

  free energy =  -0.179887836334E+04  energy without entropy=  -0.179887736583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      0.8973: real time      0.9033
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2540: real time      1.2622

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.4595089E-04  (-0.5793424E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0564804 magnetization 

  free energy =  -0.179887840929E+04  energy without entropy=  -0.179887741363E+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      0.5811: real time      0.5844
    FORCOR:  cpu time      0.1007: real time      0.1010
    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  =     -1798.87840929 eV

  energy  without entropy=    -1798.87741363  energy(sigma->0) =    -1798.87791146
 
 d Force = 0.2539574E-01[-0.332E-01, 0.840E-01]  d Energy = 0.2573552E-01-0.340E-03
 d Force =-0.2956027E+01[-0.325E+01,-0.266E+01]  d Ewald  =-0.2955961E+01-0.657E-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     3.914239    1.154007
  FORCE total and by dimension   19.987988    3.685746
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.878409  see above
  kinetic energy EKIN   =        12.630267
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.248142 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1928: real time      0.1999
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135905.69 KBytes
  max/ min on nodes  :       7065.02       4309.04

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      8.4844: real time      8.5853


--------------------------------------- Iteration    519(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7684: real time      2.8001
       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      2.8936: real time      2.9262

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4089908E-01  (-0.2500374E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0520839 magnetization 

  free energy =  -0.179891926243E+04  energy without entropy=  -0.179891820849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    519(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0840: real time      0.0847
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2264: real time      0.2277
  RMM-DIIS:  cpu time      1.0190: real time      1.0257
    ORTHCH:  cpu time      0.0557: real time      0.0559
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4507: real time      1.4600

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1645424E-02  (-0.1711635E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0525055 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5965
  0.5965

  free energy =  -0.179892090785E+04  energy without entropy=  -0.179891985135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    519(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      1.2225: real time      1.2313
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6303: real time      1.6416

 eigenvalue-minimisations  :  1819
 total energy-change (2. order) :-0.4280970E-03  (-0.4301978E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0527332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6065
  0.6065  0.6065

  free energy =  -0.179892133595E+04  energy without entropy=  -0.179892027667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    519(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      0.8391: real time      0.8450
    ORTHCH:  cpu time      0.0670: real time      0.0673
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2044: real time      1.2125

 eigenvalue-minimisations  :  1187
 total energy-change (2. order) :-0.3005285E-04  (-0.4718359E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0527332 magnetization 

  free energy =  -0.179892136600E+04  energy without entropy=  -0.179892030564E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0521
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5824: real time      0.5855
    FORCOR:  cpu time      0.1006: real time      0.1009
    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  =     -1798.92136600 eV

  energy  without entropy=    -1798.92030564  energy(sigma->0) =    -1798.92083582
 
 d Force = 0.4259492E-01[-0.169E-01, 0.102E+00]  d Energy = 0.4295671E-01-0.362E-03
 d Force =-0.2734417E+01[-0.303E+01,-0.244E+01]  d Ewald  =-0.2734338E+01-0.788E-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     3.826509    1.147922
  FORCE total and by dimension   19.882599    3.550796
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.921366  see above
  kinetic energy EKIN   =        12.672669
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.248697 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1855: real time      0.2237
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135901.48 KBytes
  max/ min on nodes  :       7065.02       4308.44

    ORTHCH:  cpu time      0.2242: real time      0.2254
     LOOP+:  cpu time      8.5161: real time      8.6436


--------------------------------------- Iteration    520(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7180: real time      2.7364
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8418: real time      2.8611

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.5434177E-01  (-0.2922773E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0483035 magnetization 

  free energy =  -0.179897567771E+04  energy without entropy=  -0.179897466412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    520(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2310: real time      0.2324
  RMM-DIIS:  cpu time      1.0247: real time      1.0333
    ORTHCH:  cpu time      0.0853: real time      0.0857
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4639: real time      1.4759

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1825543E-02  (-0.1950273E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0483377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6025
  0.6025

  free energy =  -0.179897750326E+04  energy without entropy=  -0.179897647238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    520(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2472: real time      0.2490
  RMM-DIIS:  cpu time      1.2526: real time      1.2614
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6795: real time      1.6912

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4480383E-03  (-0.4510866E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0483912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7659
  0.7659  0.7659

  free energy =  -0.179897795129E+04  energy without entropy=  -0.179897692028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    520(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2304: real time      0.2317
  RMM-DIIS:  cpu time      0.8614: real time      0.8685
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2196: real time      1.2289

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.1928119E-04  (-0.5717337E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0483912 magnetization 

  free energy =  -0.179897797058E+04  energy without entropy=  -0.179897694435E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5784: real time      0.5820
    FORCOR:  cpu time      0.1006: 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  =     -1798.97797058 eV

  energy  without entropy=    -1798.97694435  energy(sigma->0) =    -1798.97745746
 
 d Force = 0.5632691E-01[-0.419E-02, 0.117E+00]  d Energy = 0.5660458E-01-0.278E-03
 d Force =-0.2502265E+01[-0.280E+01,-0.221E+01]  d Ewald  =-0.2502175E+01-0.906E-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     3.617868    1.139344
  FORCE total and by dimension   19.734015    3.318535
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.977971  see above
  kinetic energy EKIN   =        12.728694
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.249277 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   327.767
 mean temperature <T/S>/<1/S>  :   327.767

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1960: real time      0.2114
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135904.85 KBytes
  max/ min on nodes  :       7066.85       4308.25

    ORTHCH:  cpu time      0.2230: real time      0.2242
     LOOP+:  cpu time      8.5462: real time      8.6246


--------------------------------------- Iteration    521(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7995: real time      2.8188
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0022: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9251: real time      2.9452

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.6297386E-01  (-0.2415617E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0432714 magnetization 

  free energy =  -0.179904092516E+04  energy without entropy=  -0.179904003289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    521(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0614
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2336: real time      0.2352
  RMM-DIIS:  cpu time      1.0182: real time      1.0254
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4332: real time      1.4441

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1698224E-02  (-0.1788247E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0438644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5730
  0.5730

  free energy =  -0.179904262338E+04  energy without entropy=  -0.179904174191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    521(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: 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      1.2334: real time      1.2421
    ORTHCH:  cpu time      0.0564: 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      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6461: real time      1.6574

 eigenvalue-minimisations  :  1819
 total energy-change (2. order) :-0.4417114E-03  (-0.4435239E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0440822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7327
  0.7327  0.7327

  free energy =  -0.179904306509E+04  energy without entropy=  -0.179904217992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    521(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2309: real time      0.2325
  RMM-DIIS:  cpu time      0.8606: real time      0.8667
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2193: real time      1.2278

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.1908591E-04  (-0.4931937E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0440822 magnetization 

  free energy =  -0.179904308418E+04  energy without entropy=  -0.179904219528E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0487: real time      0.0490
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5825: real time      0.5857
    FORCOR:  cpu time      0.1010: real time      0.1013
    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  =     -1799.04308418 eV

  energy  without entropy=    -1799.04219528  energy(sigma->0) =    -1799.04263973
 
 d Force = 0.6484551E-01[ 0.255E-02, 0.127E+00]  d Energy = 0.6511360E-01-0.268E-03
 d Force =-0.2269214E+01[-0.257E+01,-0.197E+01]  d Ewald  =-0.2269122E+01-0.927E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: 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     3.311132    1.129085
  FORCE total and by dimension   19.556325    3.007448
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.043084  see above
  kinetic energy EKIN   =        12.793166
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.249918 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1884: real time      0.2039
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135909.14 KBytes
  max/ min on nodes  :       7065.29       4310.77

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.5606: real time      8.6420


--------------------------------------- Iteration    522(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.8887: real time      2.9079
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.0115: real time      3.0315

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.6513258E-01  (-0.2983426E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0392840 magnetization 

  free energy =  -0.179910819767E+04  energy without entropy=  -0.179910750398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    522(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2334: real time      0.2348
  RMM-DIIS:  cpu time      1.0170: real time      1.0239
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4307: real time      1.4402

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1737304E-02  (-0.1827362E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0394173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6201
  0.6201

  free energy =  -0.179910993497E+04  energy without entropy=  -0.179910924053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    522(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2288: real time      0.2307
  RMM-DIIS:  cpu time      1.2094: real time      1.2242
    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      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6193: real time      1.6371

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4127094E-03  (-0.4155825E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0394148 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7042
  0.7042  0.7042

  free energy =  -0.179911034768E+04  energy without entropy=  -0.179910965759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    522(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      0.8500: real time      0.8889
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2057: real time      1.2469

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.2373625E-04  (-0.5060172E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0394148 magnetization 

  free energy =  -0.179911037142E+04  energy without entropy=  -0.179910968504E+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      0.5808: real time      0.5843
    FORCOR:  cpu time      0.1015: 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  =     -1799.11037142 eV

  energy  without entropy=    -1799.10968504  energy(sigma->0) =    -1799.11002823
 
 d Force = 0.6699780E-01[ 0.311E-02, 0.131E+00]  d Energy = 0.6728724E-01-0.289E-03
 d Force =-0.2043329E+01[-0.235E+01,-0.174E+01]  d Ewald  =-0.2043261E+01-0.687E-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     3.061955    1.118220
  FORCE total and by dimension   19.368132    2.791173
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.110371  see above
  kinetic energy EKIN   =        12.859759
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.250613 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.988
    WAVPRE:  cpu time      0.1847: real time      0.2240
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135912.90 KBytes
  max/ min on nodes  :       7063.54       4314.47

    ORTHCH:  cpu time      0.2220: real time      0.2233
     LOOP+:  cpu time      8.5980: real time      8.7358


--------------------------------------- Iteration    523(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0592
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.9948: real time      3.0155
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.1169: real time      3.1386

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.6047312E-01  (-0.3189944E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0340430 magnetization 

  free energy =  -0.179917082081E+04  energy without entropy=  -0.179917035235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    523(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0627
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      1.0202: real time      1.0272
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4327: real time      1.4422

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1819799E-02  (-0.1903909E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0345890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6708
  0.6708

  free energy =  -0.179917264061E+04  energy without entropy=  -0.179917218987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    523(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.2086: real time      1.2176
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6197: real time      1.6313

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4330299E-03  (-0.4312724E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0348622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6703
  0.6703  0.6703

  free energy =  -0.179917307364E+04  energy without entropy=  -0.179917262341E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    523(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      0.8514: real time      0.8578
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2083: real time      1.2172

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.3449491E-04  (-0.5264642E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0348622 magnetization 

  free energy =  -0.179917310813E+04  energy without entropy=  -0.179917265615E+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      0.5821: real time      0.5854
    FORCOR:  cpu time      0.1341: real time      0.1364
    FORHAR:  cpu time      0.0526: real time      0.0641
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.17310813 eV

  energy  without entropy=    -1799.17265615  energy(sigma->0) =    -1799.17288214
 
 d Force = 0.6253920E-01[-0.313E-02, 0.128E+00]  d Energy = 0.6273671E-01-0.198E-03
 d Force =-0.1831211E+01[-0.214E+01,-0.152E+01]  d Ewald  =-0.1831171E+01-0.399E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.155551    1.107800
  FORCE total and by dimension   19.187661    2.855655
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.173108  see above
  kinetic energy EKIN   =        12.921902
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.251206 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.988
    WAVPRE:  cpu time      0.1996: real time      0.2408
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135908.98 KBytes
  max/ min on nodes  :       7060.41       4315.54

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.7607: real time      8.8780


--------------------------------------- Iteration    524(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      2.7819: real time      2.8015
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9054: real time      2.9258

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.4933223E-01  (-0.3460201E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0299629 magnetization 

  free energy =  -0.179922240587E+04  energy without entropy=  -0.179922214766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    524(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0815
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      1.0210: real time      1.0279
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4481: real time      1.4630

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2120324E-02  (-0.2223162E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0301717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6685
  0.6685

  free energy =  -0.179922452619E+04  energy without entropy=  -0.179922426921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    524(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2311: real time      0.2330
  RMM-DIIS:  cpu time      1.2223: real time      1.2308
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6327: real time      1.6447

 eigenvalue-minimisations  :  1819
 total energy-change (2. order) :-0.5502770E-03  (-0.5487050E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0303152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6272
  0.6272  0.6272

  free energy =  -0.179922507647E+04  energy without entropy=  -0.179922482176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    524(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2330: real time      0.2344
  RMM-DIIS:  cpu time      0.8635: real time      0.8693
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2256: real time      1.2336

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.3849533E-04  (-0.5861013E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0303152 magnetization 

  free energy =  -0.179922511496E+04  energy without entropy=  -0.179922486177E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0497
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5779: real time      0.5815
    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  =     -1799.22511496 eV

  energy  without entropy=    -1799.22486177  energy(sigma->0) =    -1799.22498836
 
 d Force = 0.5178470E-01[-0.152E-01, 0.119E+00]  d Energy = 0.5200683E-01-0.222E-03
 d Force =-0.1637165E+01[-0.196E+01,-0.132E+01]  d Ewald  =-0.1637154E+01-0.116E-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     3.220102    1.098778
  FORCE total and by dimension   19.031400    2.899076
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.225115  see above
  kinetic energy EKIN   =        12.973338
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.251777 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.988
    WAVPRE:  cpu time      0.1914: real time      0.1989
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135919.28 KBytes
  max/ min on nodes  :       7061.70       4316.58

    ORTHCH:  cpu time      0.2237: real time      0.2251
     LOOP+:  cpu time      8.5477: real time      8.6216


--------------------------------------- Iteration    525(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8007: real time      2.8191
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9244: real time      2.9436

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.3333906E-01  (-0.3291593E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0250389 magnetization 

  free energy =  -0.179925841553E+04  energy without entropy=  -0.179925829633E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    525(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2322: real time      0.2338
  RMM-DIIS:  cpu time      1.0161: real time      1.0240
    ORTHCH:  cpu time      0.0556: real time      0.0560
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4283: real time      1.4389

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2046159E-02  (-0.2133492E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0258029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6162
  0.6162

  free energy =  -0.179926046169E+04  energy without entropy=  -0.179926034609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    525(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      1.2194: real time      1.2282
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0609: real time      0.0611
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.6421: real time      1.6534

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4973712E-03  (-0.4941033E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0261650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6599
  0.6599  0.6599

  free energy =  -0.179926095906E+04  energy without entropy=  -0.179926084326E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    525(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0782
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.2480: real time      0.2494
  RMM-DIIS:  cpu time      0.8696: real time      0.8764
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2655: real time      1.2748

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.4198802E-04  (-0.6389010E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0261650 magnetization 

  free energy =  -0.179926100105E+04  energy without entropy=  -0.179926088463E+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      0.5822: real time      0.5856
    FORCOR:  cpu time      0.1010: 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  =     -1799.26100105 eV

  energy  without entropy=    -1799.26088463  energy(sigma->0) =    -1799.26094284
 
 d Force = 0.3558661E-01[-0.327E-01, 0.104E+00]  d Energy = 0.3588609E-01-0.299E-03
 d Force =-0.1463792E+01[-0.179E+01,-0.114E+01]  d Ewald  =-0.1463819E+01 0.270E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0737: 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     3.255178    1.091785
  FORCE total and by dimension   18.910267    3.211270
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.261001  see above
  kinetic energy EKIN   =        13.008645
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.252356 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.989
    WAVPRE:  cpu time      0.1861: real time      0.2147
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135915.97 KBytes
  max/ min on nodes  :       7060.83       4318.52

    ORTHCH:  cpu time      0.2240: real time      0.2252
     LOOP+:  cpu time      8.5944: real time      8.6889


--------------------------------------- Iteration    526(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7724: real time      2.7993
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.8977: real time      2.9254

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1347213E-01  (-0.2664584E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0217864 magnetization 

  free energy =  -0.179927443119E+04  energy without entropy=  -0.179927438611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    526(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0953: real time      0.0958
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      1.0193: real time      1.0263
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4628: real time      1.4724

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1796648E-02  (-0.1923085E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0219443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6035
  0.6035

  free energy =  -0.179927622783E+04  energy without entropy=  -0.179927618130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    526(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2285: real time      0.2324
  RMM-DIIS:  cpu time      1.2141: real time      1.2231
    ORTHCH:  cpu time      0.0563: real time      0.0565
       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      1.6219: real time      1.6358

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4413304E-03  (-0.4462265E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0219850 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7333
  0.7333  0.7333

  free energy =  -0.179927666916E+04  energy without entropy=  -0.179927662290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    526(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      0.8987: real time      0.9052
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2551: real time      1.2638

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.2128169E-04  (-0.5687218E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0219850 magnetization 

  free energy =  -0.179927669045E+04  energy without entropy=  -0.179927664495E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0387: real time      0.0388
    FORNL :  cpu time      0.5793: real time      0.5828
    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  =     -1799.27669045 eV

  energy  without entropy=    -1799.27664495  energy(sigma->0) =    -1799.27666770
 
 d Force = 0.1542527E-01[-0.533E-01, 0.842E-01]  d Energy = 0.1568940E-01-0.264E-03
 d Force =-0.1311456E+01[-0.164E+01,-0.983E+00]  d Ewald  =-0.1311498E+01 0.423E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.483866    1.086805
  FORCE total and by dimension   18.824023    3.480279
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.276690  see above
  kinetic energy EKIN   =        13.023868
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.252822 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.1922: real time      0.1990
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135921.98 KBytes
  max/ min on nodes  :       7059.60       4321.51

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.5761: real time      8.6533


--------------------------------------- Iteration    527(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7478: real time      2.7667
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.8726: real time      2.8924

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.9275011E-02  (-0.2958554E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0175203 magnetization 

  free energy =  -0.179926739415E+04  energy without entropy=  -0.179926737907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    527(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2288: real time      0.2305
  RMM-DIIS:  cpu time      1.0904: real time      1.0979
    ORTHCH:  cpu time      0.0549: real time      0.0551
       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      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4978: real time      1.5089

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1805385E-02  (-0.1917894E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0181194 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5937
  0.5937

  free energy =  -0.179926919954E+04  energy without entropy=  -0.179926918434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    527(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2854: real time      0.2869
  RMM-DIIS:  cpu time      1.2266: real time      1.2355
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6906: real time      1.7022

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4322820E-03  (-0.4365268E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0183591 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7539
  0.7539  0.7539

  free energy =  -0.179926963182E+04  energy without entropy=  -0.179926961655E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    527(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2277: real time      0.2290
  RMM-DIIS:  cpu time      0.8736: real time      0.8795
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2281: real time      1.2369

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.2258479E-04  (-0.5712369E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0183591 magnetization 

  free energy =  -0.179926965440E+04  energy without entropy=  -0.179926963915E+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      0.5815: real time      0.5847
    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  =     -1799.26965440 eV

  energy  without entropy=    -1799.26963915  energy(sigma->0) =    -1799.26964678
 
 d Force =-0.7292261E-02[-0.765E-01, 0.620E-01]  d Energy =-0.7036041E-02-0.256E-03
 d Force =-0.1179860E+01[-0.151E+01,-0.848E+00]  d Ewald  =-0.1179930E+01 0.699E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0742: 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     3.711816    1.084255
  FORCE total and by dimension   18.779845    3.706730
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.269654  see above
  kinetic energy EKIN   =        13.016457
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.253197 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.1846: real time      0.2260
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135923.37 KBytes
  max/ min on nodes  :       7059.40       4322.51

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.6200: real time      8.7269


--------------------------------------- Iteration    528(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      2.7703: real time      2.7892
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8967: real time      2.9164

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.3335440E-01  (-0.2925840E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0148331 magnetization 

  free energy =  -0.179923627742E+04  energy without entropy=  -0.179923627287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    528(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0619
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      1.0154: real time      1.0224
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4271: real time      1.4376

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1825925E-02  (-0.1925139E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0148822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6276
  0.6276

  free energy =  -0.179923810334E+04  energy without entropy=  -0.179923809863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    528(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2282: real time      0.2298
  RMM-DIIS:  cpu time      1.2191: real time      1.2281
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6274: real time      1.6389

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4638796E-03  (-0.4656137E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0148624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6870
  0.6870  0.6870

  free energy =  -0.179923856722E+04  energy without entropy=  -0.179923856252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    528(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2731: real time      0.2747
  RMM-DIIS:  cpu time      0.8517: real time      0.8580
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.2526: real time      1.2612

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.2926169E-04  (-0.5468215E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0148624 magnetization 

  free energy =  -0.179923859648E+04  energy without entropy=  -0.179923859184E+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      0.5777: real time      0.5817
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1799.23859648 eV

  energy  without entropy=    -1799.23859184  energy(sigma->0) =    -1799.23859416
 
 d Force =-0.3130370E-01[-0.100E+00, 0.378E-01]  d Energy =-0.3105792E-01-0.246E-03
 d Force =-0.1067148E+01[-0.140E+01,-0.732E+00]  d Ewald  =-0.1067227E+01 0.794E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.901249    1.083522
  FORCE total and by dimension   18.767159    3.865986
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.238596  see above
  kinetic energy EKIN   =        12.985108
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.253488 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.993
    WAVPRE:  cpu time      0.1920: real time      0.1985
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135929.11 KBytes
  max/ min on nodes  :       7059.30       4324.45

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      8.5415: real time      8.6095


--------------------------------------- Iteration    529(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.8158: real time      2.8345
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9398: real time      2.9593

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5725043E-01  (-0.2782742E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0115244 magnetization 

  free energy =  -0.179918131679E+04  energy without entropy=  -0.179918131549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    529(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2306: real time      0.2322
  RMM-DIIS:  cpu time      1.0146: real time      1.0214
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4249: real time      1.4343

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1838968E-02  (-0.1922949E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0118979 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6500
  0.6500

  free energy =  -0.179918315576E+04  energy without entropy=  -0.179918315448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    529(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      1.2361: real time      1.2449
    ORTHCH:  cpu time      0.0557: real time      0.0559
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6450: real time      1.6562

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4603852E-03  (-0.4594560E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0120461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6223
  0.6223  0.6223

  free energy =  -0.179918361614E+04  energy without entropy=  -0.179918361486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    529(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2308: real time      0.2329
  RMM-DIIS:  cpu time      0.8528: real time      0.8588
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2114: real time      1.2203

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.3588684E-04  (-0.5436798E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0120461 magnetization 

  free energy =  -0.179918365203E+04  energy without entropy=  -0.179918365074E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5822: real time      0.5856
    FORCOR:  cpu time      0.1010: 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  =     -1799.18365203 eV

  energy  without entropy=    -1799.18365074  energy(sigma->0) =    -1799.18365138
 
 d Force =-0.5520706E-01[-0.124E+00, 0.136E-01]  d Energy =-0.5494445E-01-0.263E-03
 d Force =-0.9718791E+00[-0.131E+01,-0.636E+00]  d Ewald  =-0.9719674E+00 0.883E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0997: real time      0.1001


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.044254    1.084630
  FORCE total and by dimension   18.786337    3.957386
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.183652  see above
  kinetic energy EKIN   =        12.929928
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.253724 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1881: real time      0.2368
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135933.17 KBytes
  max/ min on nodes  :       7057.78       4326.80

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      8.5832: real time      8.6915


--------------------------------------- Iteration    530(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8445: real time      2.8651
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9690: real time      2.9906

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.8004666E-01  (-0.2696083E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0098789 magnetization 

  free energy =  -0.179910356948E+04  energy without entropy=  -0.179910356913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    530(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0581
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      1.0167: real time      1.0240
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4262: real time      1.4360

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1792946E-02  (-0.1890075E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0096498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6563
  0.6563

  free energy =  -0.179910536243E+04  energy without entropy=  -0.179910536208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    530(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      1.2134: real time      1.2265
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6223: real time      1.6380

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4436177E-03  (-0.4438448E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0094541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6460
  0.6460  0.6460

  free energy =  -0.179910580605E+04  energy without entropy=  -0.179910580570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    530(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      0.8744: real time      0.8807
    ORTHCH:  cpu time      0.0824: real time      0.0832
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2583: real time      1.2672

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.3484765E-04  (-0.5589633E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0094541 magnetization 

  free energy =  -0.179910584089E+04  energy without entropy=  -0.179910584055E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0780: real time      0.0784
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5959: real time      0.6008
    FORCOR:  cpu time      0.1005: 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  =     -1799.10584089 eV

  energy  without entropy=    -1799.10584055  energy(sigma->0) =    -1799.10584072
 
 d Force =-0.7809737E-01[-0.146E+00,-0.979E-02]  d Energy =-0.7781114E-01-0.286E-03
 d Force =-0.8913050E+00[-0.123E+01,-0.555E+00]  d Ewald  =-0.8913928E+00 0.878E-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     4.134099    1.087143
  FORCE total and by dimension   18.829867    3.979231
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.105841  see above
  kinetic energy EKIN   =        12.851916
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.253925 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   334.715
 mean temperature <T/S>/<1/S>  :   334.715

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.995
    WAVPRE:  cpu time      0.2206: real time      0.2701
    FEWALD:  cpu time      0.0095: real time      0.0095

 real space projection operators:
  total allocation   :     135941.03 KBytes
  max/ min on nodes  :       7055.01       4328.97

    ORTHCH:  cpu time      0.2462: real time      0.2477
     LOOP+:  cpu time      8.7121: real time      8.8295


--------------------------------------- Iteration    531(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.6851: real time      2.7042
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8081: real time      2.8280

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1011068E+00  (-0.2864108E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0070376 magnetization 

  free energy =  -0.179900469924E+04  energy without entropy=  -0.179900469915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    531(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0843
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2258: real time      0.2273
  RMM-DIIS:  cpu time      1.0176: real time      1.0247
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4426: real time      1.4566

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1826384E-02  (-0.1959493E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0073913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6401
  0.6401

  free energy =  -0.179900652562E+04  energy without entropy=  -0.179900652553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    531(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      1.2151: real time      1.2235
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6259: real time      1.6367

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4408699E-03  (-0.4451939E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0074484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6906
  0.6906  0.6906

  free energy =  -0.179900696649E+04  energy without entropy=  -0.179900696640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    531(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2313: real time      0.2329
  RMM-DIIS:  cpu time      0.8696: real time      0.8756
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2292: real time      1.2376

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) :-0.2530353E-04  (-0.5728805E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0074484 magnetization 

  free energy =  -0.179900699180E+04  energy without entropy=  -0.179900699171E+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      0.5809: real time      0.5841
    FORCOR:  cpu time      0.1025: real time      0.1028
    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  =     -1799.00699180 eV

  energy  without entropy=    -1799.00699171  energy(sigma->0) =    -1799.00699175
 
 d Force =-0.9908086E-01[-0.167E+00,-0.315E-01]  d Energy =-0.9884910E-01-0.232E-03
 d Force =-0.8228771E+00[-0.116E+01,-0.487E+00]  d Ewald  =-0.8229526E+00 0.754E-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     4.164094    1.090696
  FORCE total and by dimension   18.891416    3.928745
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.006992  see above
  kinetic energy EKIN   =        12.752969
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.254023 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1921: real time      0.2029
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135942.20 KBytes
  max/ min on nodes  :       7055.16       4333.46

    ORTHCH:  cpu time      0.2223: real time      0.2235
     LOOP+:  cpu time      8.4462: real time      8.5199


--------------------------------------- Iteration    532(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.7688: real time      2.7886
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8936: real time      2.9142

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1195913E+00  (-0.2438816E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0062198 magnetization 

  free energy =  -0.179888737516E+04  energy without entropy=  -0.179888737513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    532(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2339: real time      0.2354
  RMM-DIIS:  cpu time      1.0138: real time      1.0207
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4276: real time      1.4371

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1912525E-02  (-0.2053377E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0058440 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6126
  0.6126

  free energy =  -0.179888928768E+04  energy without entropy=  -0.179888928766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    532(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2504: real time      0.2518
  RMM-DIIS:  cpu time      1.7717: real time      1.7870
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2024: real time      2.2201

 eigenvalue-minimisations  :  1819
 total energy-change (2. order) :-0.5445870E-03  (-0.5497211E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0056364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7220
  0.7220  0.7220

  free energy =  -0.179888983227E+04  energy without entropy=  -0.179888983224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    532(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0584
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      0.8752: real time      0.8816
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2308: real time      1.2394

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.2335786E-04  (-0.6032013E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0056364 magnetization 

  free energy =  -0.179888985563E+04  energy without entropy=  -0.179888985560E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0496
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5785: real time      0.5822
    FORCOR:  cpu time      0.0999: real time      0.1003
    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  =     -1798.88985563 eV

  energy  without entropy=    -1798.88985560  energy(sigma->0) =    -1798.88985561
 
 d Force =-0.1174172E+00[-0.184E+00,-0.507E-01]  d Energy =-0.1171362E+00-0.281E-03
 d Force =-0.7634351E+00[-0.110E+01,-0.430E+00]  d Ewald  =-0.7635059E+00 0.708E-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     4.134236    1.095023
  FORCE total and by dimension   18.966353    3.808408
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.889856  see above
  kinetic energy EKIN   =        12.635724
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.254131 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1844: real time      0.2210
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135938.69 KBytes
  max/ min on nodes  :       7054.35       4333.79

    ORTHCH:  cpu time      0.2255: real time      0.2271
     LOOP+:  cpu time      9.0846: real time      9.1878


--------------------------------------- Iteration    533(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7395: real time      2.7605
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8622: real time      2.8841

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1346862E+00  (-0.3365596E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0042125 magnetization 

  free energy =  -0.179875514606E+04  energy without entropy=  -0.179875514606E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    533(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1003: real time      1.1038
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      1.0451: real time      1.0520
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.4935: real time      2.5058

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1855813E-02  (-0.2013933E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0043848 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6410
  0.6410

  free energy =  -0.179875700188E+04  energy without entropy=  -0.179875700187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    533(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0807: real time      0.0812
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2566: real time      0.2580
  RMM-DIIS:  cpu time      1.2211: real time      1.2298
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6792: real time      1.6903

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4594938E-03  (-0.4607552E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0043713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7752
  0.7752  0.7752

  free energy =  -0.179875746137E+04  energy without entropy=  -0.179875746136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    533(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2279: real time      0.2292
  RMM-DIIS:  cpu time      0.8800: real time      0.8893
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2367: real time      1.2481

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.2069840E-04  (-0.6161435E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0043713 magnetization 

  free energy =  -0.179875748207E+04  energy without entropy=  -0.179875748206E+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      0.5755: real time      0.5898
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1798.75748207 eV

  energy  without entropy=    -1798.75748206  energy(sigma->0) =    -1798.75748207
 
 d Force =-0.1326219E+00[-0.198E+00,-0.668E-01]  d Energy =-0.1323736E+00-0.248E-03
 d Force =-0.7100823E+00[-0.104E+01,-0.379E+00]  d Ewald  =-0.7101368E+00 0.545E-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     4.050248    1.100025
  FORCE total and by dimension   19.052987    3.626007
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.757482  see above
  kinetic energy EKIN   =        12.503309
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.254173 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1848: real time      0.2217
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135937.41 KBytes
  max/ min on nodes  :       7051.85       4333.34

    ORTHCH:  cpu time      0.2220: real time      0.2233
     LOOP+:  cpu time      9.5987: real time      9.7137


--------------------------------------- Iteration    534(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8379: real time      2.8584
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9596: real time      2.9808

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1462142E+00  (-0.2694830E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0040679 magnetization 

  free energy =  -0.179861124717E+04  energy without entropy=  -0.179861124717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    534(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2322: real time      0.2338
  RMM-DIIS:  cpu time      1.0202: real time      1.0282
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4327: real time      1.4440

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1715892E-02  (-0.1821277E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0037247 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6323
  0.6323

  free energy =  -0.179861296306E+04  energy without entropy=  -0.179861296306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    534(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.2217: real time      1.2303
    ORTHCH:  cpu time      0.0559: real time      0.0563
       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      1.6326: real time      1.6437

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.4682186E-03  (-0.4681498E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0034616 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7157
  0.7157  0.7157

  free energy =  -0.179861343128E+04  energy without entropy=  -0.179861343128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    534(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      0.8572: real time      0.8629
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2160: real time      1.2241

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.2735388E-04  (-0.5522000E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0034616 magnetization 

  free energy =  -0.179861345863E+04  energy without entropy=  -0.179861345863E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0501
    FORLOC:  cpu time      0.0382: real time      0.0385
    FORNL :  cpu time      0.5796: real time      0.5831
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.61345863 eV

  energy  without entropy=    -1798.61345863  energy(sigma->0) =    -1798.61345863
 
 d Force =-0.1443041E+00[-0.209E+00,-0.794E-01]  d Energy =-0.1440234E+00-0.281E-03
 d Force =-0.6592071E+00[-0.987E+00,-0.332E+00]  d Ewald  =-0.6592441E+00 0.370E-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     3.920657    1.105479
  FORCE total and by dimension   19.147454    3.389946
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.613459  see above
  kinetic energy EKIN   =        12.359233
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.254225 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.998
    WAVPRE:  cpu time      0.1931: real time      0.2005
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135934.38 KBytes
  max/ min on nodes  :       7049.73       4333.15

    ORTHCH:  cpu time      0.2229: real time      0.2241
     LOOP+:  cpu time      8.5818: real time      8.6522


--------------------------------------- Iteration    535(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0616
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7191: real time      2.7383
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8438: real time      2.8641

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1543777E+00  (-0.3371916E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0034648 magnetization 

  free energy =  -0.179845905360E+04  energy without entropy=  -0.179845905360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    535(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0619
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      1.0410: real time      1.0484
    ORTHCH:  cpu time      0.0840: real time      0.0844
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4783: real time      1.4891

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1959783E-02  (-0.2074015E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0033340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6916
  0.6916

  free energy =  -0.179846101338E+04  energy without entropy=  -0.179846101338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    535(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2564: real time      0.2579
  RMM-DIIS:  cpu time      1.2199: real time      1.2293
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6555: real time      1.6675

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.4978151E-03  (-0.4938729E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0030481 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7038
  0.7038  0.7038

  free energy =  -0.179846151120E+04  energy without entropy=  -0.179846151120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    535(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2259: real time      0.2274
  RMM-DIIS:  cpu time      0.8666: real time      0.8728
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2202: real time      1.2286

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.3331609E-04  (-0.5903177E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0030481 magnetization 

  free energy =  -0.179846154451E+04  energy without entropy=  -0.179846154451E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6314: real time      0.6373
    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  =     -1798.46154451 eV

  energy  without entropy=    -1798.46154451  energy(sigma->0) =    -1798.46154451
 
 d Force =-0.1521717E+00[-0.216E+00,-0.884E-01]  d Energy =-0.1519141E+00-0.258E-03
 d Force =-0.6075561E+00[-0.931E+00,-0.284E+00]  d Ewald  =-0.6075811E+00 0.250E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0890: 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     3.756689    1.111128
  FORCE total and by dimension   19.245302    3.114499
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.461545  see above
  kinetic energy EKIN   =        12.207308
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.254236 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.999
    WAVPRE:  cpu time      0.1834: real time      0.2281
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135948.77 KBytes
  max/ min on nodes  :       7047.98       4333.70

    ORTHCH:  cpu time      0.2225: real time      0.2238
     LOOP+:  cpu time      8.5920: real time      8.7015


--------------------------------------- Iteration    536(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.7614: real time      2.7801
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8853: real time      2.9049

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1579127E+00  (-0.2710367E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0035805 magnetization 

  free energy =  -0.179830359853E+04  energy without entropy=  -0.179830359853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    536(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2321: real time      0.2335
  RMM-DIIS:  cpu time      1.1211: real time      1.1307
    ORTHCH:  cpu time      0.0562: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5323: real time      1.5445

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1747907E-02  (-0.1823528E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0033021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6667
  0.6667

  free energy =  -0.179830534643E+04  energy without entropy=  -0.179830534643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    536(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2272: real time      0.2285
  RMM-DIIS:  cpu time      1.2727: real time      1.2817
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0490: real time      0.0493
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6782: real time      1.6896

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.4693475E-03  (-0.4678793E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0030233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6278
  0.6278  0.6278

  free energy =  -0.179830581578E+04  energy without entropy=  -0.179830581578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    536(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2298: real time      0.2311
  RMM-DIIS:  cpu time      0.8527: real time      0.8594
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2111: real time      1.2199

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.3564785E-04  (-0.5109008E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0030233 magnetization 

  free energy =  -0.179830585143E+04  energy without entropy=  -0.179830585143E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0498
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6209: real time      0.6244
    FORCOR:  cpu time      0.1003: real time      0.1007
    FORHAR:  cpu time      0.1001: real time      0.1004
    MIXING:  cpu time      0.0046: real time      0.0046
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.30585143 eV

  energy  without entropy=    -1798.30585143  energy(sigma->0) =    -1798.30585143
 
 d Force =-0.1559603E+00[-0.219E+00,-0.932E-01]  d Energy =-0.1556931E+00-0.267E-03
 d Force =-0.5511027E+00[-0.871E+00,-0.232E+00]  d Ewald  =-0.5511264E+00 0.238E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0809: real time      0.0812


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.562736    1.116981
  FORCE total and by dimension   19.346685    2.807834
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.305851  see above
  kinetic energy EKIN   =        12.051603
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.254248 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1908: real time      0.1986
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135956.48 KBytes
  max/ min on nodes  :       7047.50       4337.57

    ORTHCH:  cpu time      0.2251: real time      0.2264
     LOOP+:  cpu time      8.7444: real time      8.8146


--------------------------------------- Iteration    537(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7142: real time      2.7323
       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      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8383: real time      2.8574

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1575503E+00  (-0.3460971E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0037759 magnetization 

  free energy =  -0.179814826546E+04  energy without entropy=  -0.179814826546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    537(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0131: real time      0.0132
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      1.0173: real time      1.0244
    ORTHCH:  cpu time      0.0547: real time      0.0550
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4287: real time      1.4383

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1856815E-02  (-0.1962023E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0035286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6368
  0.6368

  free energy =  -0.179815012227E+04  energy without entropy=  -0.179815012227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    537(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2270: real time      0.2285
  RMM-DIIS:  cpu time      1.2710: real time      1.2812
    ORTHCH:  cpu time      0.0555: real time      0.0557
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6777: real time      1.6903

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4341333E-03  (-0.4347057E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0032400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6676
  0.6676  0.6676

  free energy =  -0.179815055641E+04  energy without entropy=  -0.179815055641E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    537(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0718: real time      0.0723
    SETDIJ:  cpu time      0.0156: real time      0.0157
    EDDIAG:  cpu time      0.2611: real time      0.2625
  RMM-DIIS:  cpu time      0.8734: real time      0.8793
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2787: real time      1.2870

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.3247077E-04  (-0.5872234E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0032400 magnetization 

  free energy =  -0.179815058888E+04  energy without entropy=  -0.179815058888E+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      0.5757: real time      0.5846
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.15058888 eV

  energy  without entropy=    -1798.15058888  energy(sigma->0) =    -1798.15058888
 
 d Force =-0.1555833E+00[-0.217E+00,-0.939E-01]  d Energy =-0.1552626E+00-0.321E-03
 d Force =-0.4865695E+00[-0.802E+00,-0.172E+00]  d Ewald  =-0.4865827E+00 0.132E-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     3.349031    1.122754
  FORCE total and by dimension   19.446678    2.729077
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.150589  see above
  kinetic energy EKIN   =        11.896275
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.254314 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-1.000
    WAVPRE:  cpu time      0.1845: real time      0.2217
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135959.38 KBytes
  max/ min on nodes  :       7045.27       4337.23

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.5504: real time      8.6533


--------------------------------------- Iteration    538(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.9725: real time      2.9943
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0961: real time      3.1186

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1528732E+00  (-0.2612784E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0045402 magnetization 

  free energy =  -0.179799768316E+04  energy without entropy=  -0.179799768316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    538(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0857: real time      0.0914
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2276: real time      0.2291
  RMM-DIIS:  cpu time      1.0157: real time      1.0230
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4491: real time      1.4643

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1642939E-02  (-0.1746715E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0041267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6057
  0.6057

  free energy =  -0.179799932610E+04  energy without entropy=  -0.179799932610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    538(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.2234: real time      1.2318
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6308: real time      1.6418

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.4319053E-03  (-0.4320150E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0038702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7435
  0.7435  0.7435

  free energy =  -0.179799975801E+04  energy without entropy=  -0.179799975801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    538(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      0.8445: real time      0.8508
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2015: real time      1.2101

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) :-0.2680806E-04  (-0.5482997E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0038702 magnetization 

  free energy =  -0.179799978481E+04  energy without entropy=  -0.179799978481E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6207: real time      0.6241
    FORCOR:  cpu time      0.1005: 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  =     -1797.99978481 eV

  energy  without entropy=    -1797.99978481  energy(sigma->0) =    -1797.99978481
 
 d Force =-0.1511526E+00[-0.212E+00,-0.904E-01]  d Energy =-0.1508041E+00-0.349E-03
 d Force =-0.4106294E+00[-0.721E+00,-0.100E+00]  d Ewald  =-0.4106496E+00 0.203E-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     3.195210    1.128521
  FORCE total and by dimension   19.546558    2.636365
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.999785  see above
  kinetic energy EKIN   =        11.745370
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.254415 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.001
    WAVPRE:  cpu time      0.1938: real time      0.2017
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135950.91 KBytes
  max/ min on nodes  :       7042.58       4338.13

    ORTHCH:  cpu time      0.2236: real time      0.2251
     LOOP+:  cpu time      8.7597: real time      8.8356


--------------------------------------- Iteration    539(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7513: real time      2.7704
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8771: real time      2.8970

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1447819E+00  (-0.3446178E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0053866 magnetization 

  free energy =  -0.179785497606E+04  energy without entropy=  -0.179785497606E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    539(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2430: real time      0.2443
  RMM-DIIS:  cpu time      1.0172: real time      1.0244
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4401: real time      1.4497

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1864382E-02  (-0.2003783E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0051323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6416
  0.6416

  free energy =  -0.179785684044E+04  energy without entropy=  -0.179785684044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    539(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      1.2089: real time      1.2174
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6202: real time      1.6311

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4287916E-03  (-0.4294525E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0048725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7588
  0.7588  0.7588

  free energy =  -0.179785726923E+04  energy without entropy=  -0.179785726923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    539(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      0.9017: real time      0.9082
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2572: real time      1.2659

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.2733041E-04  (-0.6210675E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0048725 magnetization 

  free energy =  -0.179785729656E+04  energy without entropy=  -0.179785729656E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0498
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5820: real time      0.5859
    FORCOR:  cpu time      0.1009: 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  =     -1797.85729656 eV

  energy  without entropy=    -1797.85729656  energy(sigma->0) =    -1797.85729656
 
 d Force =-0.1427400E+00[-0.202E+00,-0.830E-01]  d Energy =-0.1424883E+00-0.252E-03
 d Force =-0.3204107E+00[-0.627E+00,-0.143E-01]  d Ewald  =-0.3204314E+00 0.207E-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     3.303197    1.133792
  FORCE total and by dimension   19.637862    2.625982
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.857297  see above
  kinetic energy EKIN   =        11.602855
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.254442 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1844: real time      0.2308
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135955.60 KBytes
  max/ min on nodes  :       7041.50       4339.02

    ORTHCH:  cpu time      0.2230: real time      0.2242
     LOOP+:  cpu time      8.5267: real time      8.6342


--------------------------------------- Iteration    540(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      2.6987: real time      2.7181
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8215: real time      2.8418

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1326055E+00  (-0.2208624E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0063654 magnetization 

  free energy =  -0.179772466374E+04  energy without entropy=  -0.179772466374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    540(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0814: real time      0.0818
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.0439: real time      1.0509
    ORTHCH:  cpu time      0.0548: real time      0.0553
       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      1.4739: real time      1.4837

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1610989E-02  (-0.1681472E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0062533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5903
  0.5903

  free energy =  -0.179772627473E+04  energy without entropy=  -0.179772627473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    540(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      1.2633: real time      1.2731
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6689: real time      1.6811

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.4378744E-03  (-0.4377296E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0061054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6793
  0.6793  0.6793

  free energy =  -0.179772671260E+04  energy without entropy=  -0.179772671260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    540(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2310: real time      0.2326
  RMM-DIIS:  cpu time      0.8398: real time      0.8460
    ORTHCH:  cpu time      0.0587: real time      0.0590
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2008: real time      1.2094

 eigenvalue-minimisations  :  1186
 total energy-change (2. order) :-0.2927449E-04  (-0.4838557E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0061054 magnetization 

  free energy =  -0.179772674188E+04  energy without entropy=  -0.179772674188E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5825: real time      0.5858
    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  =     -1797.72674188 eV

  energy  without entropy=    -1797.72674188  energy(sigma->0) =    -1797.72674188
 
 d Force =-0.1307445E+00[-0.190E+00,-0.718E-01]  d Energy =-0.1305547E+00-0.190E-03
 d Force =-0.2136293E+00[-0.516E+00, 0.884E-01]  d Ewald  =-0.2136633E+00 0.340E-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     3.357005    1.138545
  FORCE total and by dimension   19.720184    2.665390
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.726742  see above
  kinetic energy EKIN   =        11.472306
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.254436 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   313.661
 mean temperature <T/S>/<1/S>  :   313.661

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.002
    WAVPRE:  cpu time      0.1924: real time      0.2353
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135953.80 KBytes
  max/ min on nodes  :       7039.03       4339.71

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.5082: real time      8.6109


--------------------------------------- Iteration    541(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8582: real time      2.8802
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0500: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9813: real time      3.0047

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1175628E+00  (-0.3209111E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0075534 magnetization 

  free energy =  -0.179760914977E+04  energy without entropy=  -0.179760914977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    541(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0627
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.0212: real time      1.0281
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0019: 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      1.4329: real time      1.4431

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1802503E-02  (-0.1926171E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0076158 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7055
  0.7055

  free energy =  -0.179761095227E+04  energy without entropy=  -0.179761095227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    541(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2253: real time      0.2267
  RMM-DIIS:  cpu time      1.2165: real time      1.2259
    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      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6221: real time      1.6339

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4472762E-03  (-0.4440822E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0075482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7420
  0.7420  0.7420

  free energy =  -0.179761139955E+04  energy without entropy=  -0.179761139955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    541(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2269: real time      0.2282
  RMM-DIIS:  cpu time      0.8542: real time      0.8602
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2092: real time      1.2175

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.2829373E-04  (-0.5470317E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0075482 magnetization 

  free energy =  -0.179761142784E+04  energy without entropy=  -0.179761142784E+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      0.5806: real time      0.5841
    FORCOR:  cpu time      0.1001: real time      0.1005
    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  =     -1797.61142784 eV

  energy  without entropy=    -1797.61142784  energy(sigma->0) =    -1797.61142784
 
 d Force =-0.1155079E+00[-0.174E+00,-0.575E-01]  d Energy =-0.1153140E+00-0.194E-03
 d Force =-0.8909381E-01[-0.388E+00, 0.209E+00]  d Ewald  =-0.8912817E-01 0.344E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: 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     3.353612    1.142584
  FORCE total and by dimension   19.790144    2.661388
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.611428  see above
  kinetic energy EKIN   =        11.356956
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.254472 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1902: real time      0.2015
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135961.70 KBytes
  max/ min on nodes  :       7036.73       4339.62

    ORTHCH:  cpu time      0.2235: real time      0.2247
     LOOP+:  cpu time      8.5838: real time      8.6613


--------------------------------------- Iteration    542(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7231: real time      2.7419
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8478: real time      2.8674

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.9908275E-01  (-0.1982438E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0093128 magnetization 

  free energy =  -0.179751231679E+04  energy without entropy=  -0.179751231679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    542(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0618
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2362: real time      0.2376
  RMM-DIIS:  cpu time      1.0343: real time      1.0415
    ORTHCH:  cpu time      0.0548: real time      0.0551
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0492: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4498: real time      1.4609

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1416519E-02  (-0.1477338E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0092706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6775
  0.6775

  free energy =  -0.179751373331E+04  energy without entropy=  -0.179751373331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    542(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2261: real time      0.2275
  RMM-DIIS:  cpu time      1.2203: real time      1.2290
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6253: real time      1.6365

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.3606985E-03  (-0.3627781E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0091271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6415
  0.6415  0.6415

  free energy =  -0.179751409401E+04  energy without entropy=  -0.179751409401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    542(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0698
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2268: real time      0.2282
  RMM-DIIS:  cpu time      0.8796: real time      0.8858
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2452: real time      1.2535

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) :-0.3055207E-04  (-0.4296213E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0091271 magnetization 

  free energy =  -0.179751412456E+04  energy without entropy=  -0.179751412456E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5787: real time      0.5823
    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  =     -1797.51412456 eV

  energy  without entropy=    -1797.51412456  energy(sigma->0) =    -1797.51412456
 
 d Force =-0.9752611E-01[-0.155E+00,-0.401E-01]  d Energy =-0.9730328E-01-0.223E-03
 d Force = 0.5362144E-01[-0.242E+00, 0.349E+00]  d Ewald  = 0.5357281E-01 0.486E-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     3.293383    1.145678
  FORCE total and by dimension   19.843717    2.614199
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.514125  see above
  kinetic energy EKIN   =        11.259537
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.254587 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.003
    WAVPRE:  cpu time      0.1921: real time      0.1994
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135960.56 KBytes
  max/ min on nodes  :       7033.94       4338.96

    ORTHCH:  cpu time      0.2227: real time      0.2240
     LOOP+:  cpu time      8.5056: real time      8.6004


--------------------------------------- Iteration    543(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.8226: real time      2.8426
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0502: real time      0.0506
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9446: real time      2.9656

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.7917931E-01  (-0.2613248E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0107248 magnetization 

  free energy =  -0.179743491470E+04  energy without entropy=  -0.179743491470E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    543(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.0160: real time      1.0234
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4263: real time      1.4363

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1553342E-02  (-0.1634954E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0108820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6236
  0.6236

  free energy =  -0.179743646804E+04  energy without entropy=  -0.179743646804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    543(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      1.2383: real time      1.2473
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6459: real time      1.6573

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3503152E-03  (-0.3563741E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0108480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6239
  0.6239  0.6239

  free energy =  -0.179743681836E+04  energy without entropy=  -0.179743681836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    543(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      0.8655: real time      0.8726
    ORTHCH:  cpu time      0.0643: real time      0.0647
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2301: real time      1.2394

 eigenvalue-minimisations  :  1189
 total energy-change (2. order) :-0.2148925E-04  (-0.4329485E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0108480 magnetization 

  free energy =  -0.179743683985E+04  energy without entropy=  -0.179743683985E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0511
    FORLOC:  cpu time      0.0496: real time      0.0497
    FORNL :  cpu time      0.6818: real time      0.6884
    FORCOR:  cpu time      0.0995: real time      0.1235
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.43683985 eV

  energy  without entropy=    -1797.43683985  energy(sigma->0) =    -1797.43683985
 
 d Force =-0.7752983E-01[-0.134E+00,-0.207E-01]  d Energy =-0.7728472E-01-0.245E-03
 d Force = 0.2135369E+00[-0.798E-01, 0.507E+00]  d Ewald  = 0.2134814E+00 0.555E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.190881    1.147665
  FORCE total and by dimension   19.878140    2.524459
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.436840  see above
  kinetic energy EKIN   =        11.182059
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.254781 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.003
    WAVPRE:  cpu time      0.1835: real time      0.2287
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135956.05 KBytes
  max/ min on nodes  :       7034.97       4341.40

    ORTHCH:  cpu time      0.2222: real time      0.2235
     LOOP+:  cpu time      8.6906: real time      8.8266


--------------------------------------- Iteration    544(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7170: real time      2.7352
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8414: real time      2.8605

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5801339E-01  (-0.2197563E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0124559 magnetization 

  free energy =  -0.179737880497E+04  energy without entropy=  -0.179737880497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    544(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      1.0555: real time      1.0633
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0630: real time      0.0633
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4769: real time      1.4871

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1470107E-02  (-0.1562774E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0126544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6015
  0.6015

  free energy =  -0.179738027508E+04  energy without entropy=  -0.179738027508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    544(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      1.2480: real time      1.2571
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6534: real time      1.6651

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.3569275E-03  (-0.3579594E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0127044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7334
  0.7334  0.7334

  free energy =  -0.179738063200E+04  energy without entropy=  -0.179738063200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    544(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      0.8280: real time      0.8345
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1831: real time      1.1917

 eigenvalue-minimisations  :  1179
 total energy-change (2. order) :-0.2109226E-04  (-0.4605353E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0127044 magnetization 

  free energy =  -0.179738065310E+04  energy without entropy=  -0.179738065310E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5776: real time      0.5812
    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      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.38065310 eV

  energy  without entropy=    -1797.38065310  energy(sigma->0) =    -1797.38065310
 
 d Force =-0.5635932E-01[-0.113E+00, 0.350E-03]  d Energy =-0.5618675E-01-0.173E-03
 d Force = 0.3894498E+00[ 0.973E-01, 0.682E+00]  d Ewald  = 0.3893843E+00 0.655E-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     3.228202    1.148343
  FORCE total and by dimension   19.889879    2.423017
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.380653  see above
  kinetic energy EKIN   =        11.125690
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.254963 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.003
    WAVPRE:  cpu time      0.1917: real time      0.1999
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135951.25 KBytes
  max/ min on nodes  :       7035.40       4340.74

    ORTHCH:  cpu time      0.2228: real time      0.2240
     LOOP+:  cpu time      8.4898: real time      8.5583


--------------------------------------- Iteration    545(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.6979: real time      2.7163
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8220: real time      2.8412

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.3690520E-01  (-0.2476370E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0141957 magnetization 

  free energy =  -0.179734372680E+04  energy without entropy=  -0.179734372680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    545(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0905: real time      0.0949
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2259: real time      0.2273
  RMM-DIIS:  cpu time      1.0157: real time      1.0223
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4522: real time      1.4652

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1633451E-02  (-0.1777341E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0145895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6288
  0.6288

  free energy =  -0.179734536026E+04  energy without entropy=  -0.179734536026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    545(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      1.2089: real time      1.2172
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6165: real time      1.6271

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4007885E-03  (-0.4037787E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0147082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7557
  0.7557  0.7557

  free energy =  -0.179734576104E+04  energy without entropy=  -0.179734576104E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    545(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2249: real time      0.2263
  RMM-DIIS:  cpu time      0.8508: real time      0.8567
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2038: real time      1.2118

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.1342509E-04  (-0.5105345E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0147082 magnetization 

  free energy =  -0.179734577447E+04  energy without entropy=  -0.179734577447E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0440: real time      0.0441
    FORNL :  cpu time      0.6205: real time      0.6237
    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  =     -1797.34577447 eV

  energy  without entropy=    -1797.34577447  energy(sigma->0) =    -1797.34577447
 
 d Force =-0.3504175E-01[-0.917E-01, 0.216E-01]  d Energy =-0.3487863E-01-0.163E-03
 d Force = 0.5785868E+00[ 0.287E+00, 0.870E+00]  d Ewald  = 0.5785097E+00 0.770E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.176301    1.147544
  FORCE total and by dimension   19.876041    2.428420
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.345774  see above
  kinetic energy EKIN   =        11.090568
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.255206 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1847: real time      0.2308
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135942.80 KBytes
  max/ min on nodes  :       7033.63       4341.34

    ORTHCH:  cpu time      0.2230: real time      0.2242
     LOOP+:  cpu time      8.4719: real time      8.5802


--------------------------------------- Iteration    546(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7921: real time      2.8102
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.9175: real time      2.9365

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1636773E-01  (-0.2530221E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0159278 magnetization 

  free energy =  -0.179732939331E+04  energy without entropy=  -0.179732939331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    546(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      1.0176: real time      1.0243
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4297: real time      1.4388

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1598243E-02  (-0.1697324E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0166169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6241
  0.6241

  free energy =  -0.179733099155E+04  energy without entropy=  -0.179733099155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    546(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2296: real time      0.2332
  RMM-DIIS:  cpu time      1.2236: real time      1.2318
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6350: real time      1.6478

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.3982671E-03  (-0.3977673E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0168890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7454
  0.7454  0.7454

  free energy =  -0.179733138982E+04  energy without entropy=  -0.179733138982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    546(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      0.9220: real time      0.9287
    ORTHCH:  cpu time      0.0569: real time      0.0581
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2777: real time      1.2876

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.2493700E-04  (-0.4992971E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0168890 magnetization 

  free energy =  -0.179733141476E+04  energy without entropy=  -0.179733141476E+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      0.5784: real time      0.5816
    FORCOR:  cpu time      0.1003: real time      0.1006
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.33141476 eV

  energy  without entropy=    -1797.33141476  energy(sigma->0) =    -1797.33141476
 
 d Force =-0.1454134E-01[-0.714E-01, 0.423E-01]  d Energy =-0.1435971E-01-0.182E-03
 d Force = 0.7777442E+00[ 0.485E+00, 0.107E+01]  d Ewald  = 0.7776621E+00 0.821E-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     3.323060    1.145259
  FORCE total and by dimension   19.836466    2.525970
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.331415  see above
  kinetic energy EKIN   =        11.075884
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.255531 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1905: real time      0.1986
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135946.05 KBytes
  max/ min on nodes  :       7032.84       4341.72

    ORTHCH:  cpu time      0.2233: real time      0.2245
     LOOP+:  cpu time      8.5941: real time      8.6637


--------------------------------------- Iteration    547(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time      2.6972: real time      2.7162
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0540: real time      0.0543
    MIXING:  cpu time      0.0102: real time      0.0103
    --------------------------------------------
      LOOP:  cpu time      2.8342: real time      2.8540

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2470514E-02  (-0.2986244E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0179626 magnetization 

  free energy =  -0.179733386033E+04  energy without entropy=  -0.179733386033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    547(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0848: real time      0.0852
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2255: real time      0.2270
  RMM-DIIS:  cpu time      1.0181: real time      1.0250
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4486: real time      1.4580

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1657560E-02  (-0.1783617E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0187890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6904
  0.6904

  free energy =  -0.179733551790E+04  energy without entropy=  -0.179733551789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    547(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2260: real time      0.2274
  RMM-DIIS:  cpu time      1.2211: real time      1.2293
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6275: real time      1.6381

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4060444E-03  (-0.4031650E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0191207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7160
  0.7160  0.7160

  free energy =  -0.179733592394E+04  energy without entropy=  -0.179733592394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    547(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2300: real time      0.2321
  RMM-DIIS:  cpu time      0.8589: real time      0.8648
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2167: real time      1.2254

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.2516565E-04  (-0.5071705E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0191207 magnetization 

  free energy =  -0.179733594911E+04  energy without entropy=  -0.179733594910E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0491: real time      0.0495
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5797: real time      0.5828
    FORCOR:  cpu time      0.1006: 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  =     -1797.33594911 eV

  energy  without entropy=    -1797.33594910  energy(sigma->0) =    -1797.33594911
 
 d Force = 0.4316476E-02[-0.528E-01, 0.615E-01]  d Energy = 0.4534347E-02-0.218E-03
 d Force = 0.9833150E+00[ 0.689E+00, 0.128E+01]  d Ewald  = 0.9832156E+00 0.993E-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     3.414680    1.141685
  FORCE total and by dimension   19.774556    2.686990
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.335949  see above
  kinetic energy EKIN   =        11.080000
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.255949 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.2125: real time      0.2601
    FEWALD:  cpu time      0.0120: real time      0.0121

 real space projection operators:
  total allocation   :     135937.86 KBytes
  max/ min on nodes  :       7032.85       4340.27

    ORTHCH:  cpu time      0.2225: real time      0.2238
     LOOP+:  cpu time      8.4894: real time      8.5965


--------------------------------------- Iteration    548(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7933: real time      2.8129
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9177: real time      2.9381

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1834308E-01  (-0.2738010E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0203836 magnetization 

  free energy =  -0.179735426702E+04  energy without entropy=  -0.179735426702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    548(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0626
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      1.0160: real time      1.0228
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4259: real time      1.4357

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1886460E-02  (-0.1965317E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0211239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6597
  0.6597

  free energy =  -0.179735615348E+04  energy without entropy=  -0.179735615348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    548(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2264: real time      0.2277
  RMM-DIIS:  cpu time      1.2230: real time      1.2322
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6313: real time      1.6429

 eigenvalue-minimisations  :  1819
 total energy-change (2. order) :-0.5318719E-03  (-0.5279421E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0214686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6384
  0.6384  0.6384

  free energy =  -0.179735668535E+04  energy without entropy=  -0.179735668535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    548(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2267: real time      0.2281
  RMM-DIIS:  cpu time      0.8452: real time      0.8511
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2009: real time      1.2091

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.3785810E-04  (-0.5404426E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0214686 magnetization 

  free energy =  -0.179735672321E+04  energy without entropy=  -0.179735672321E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5778: real time      0.5812
    FORCOR:  cpu time      0.1022: real time      0.1026
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.35672321 eV

  energy  without entropy=    -1797.35672321  energy(sigma->0) =    -1797.35672321
 
 d Force = 0.2062528E-01[-0.372E-01, 0.785E-01]  d Energy = 0.2077410E-01-0.149E-03
 d Force = 0.1191757E+01[ 0.895E+00, 0.149E+01]  d Ewald  = 0.1191650E+01 0.107E-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     3.439416    1.136644
  FORCE total and by dimension   19.687247    2.780407
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.356723  see above
  kinetic energy EKIN   =        11.100369
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.256354 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1916: real time      0.2003
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135930.37 KBytes
  max/ min on nodes  :       7029.91       4338.24

    ORTHCH:  cpu time      0.2223: real time      0.2235
     LOOP+:  cpu time      8.5199: real time      8.5880


--------------------------------------- Iteration    549(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7194: real time      2.7382
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0888: real time      0.0891
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8817: real time      2.9014

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3154416E-01  (-0.3067582E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0225129 magnetization 

  free energy =  -0.179738822951E+04  energy without entropy=  -0.179738822951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    549(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      1.0152: real time      1.0228
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4222: real time      1.4332

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1764734E-02  (-0.1870324E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0233673 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6587
  0.6587

  free energy =  -0.179738999425E+04  energy without entropy=  -0.179738999424E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    549(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0617
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2263: real time      0.2278
  RMM-DIIS:  cpu time      1.2224: real time      1.2311
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6301: real time      1.6414

 eigenvalue-minimisations  :  1819
 total energy-change (2. order) :-0.4810036E-03  (-0.4800129E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0238439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6720
  0.6720  0.6720

  free energy =  -0.179739047525E+04  energy without entropy=  -0.179739047524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    549(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2261: real time      0.2275
  RMM-DIIS:  cpu time      0.8934: real time      0.8994
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2473: real time      1.2554

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.2808598E-04  (-0.5328545E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0238439 magnetization 

  free energy =  -0.179739050334E+04  energy without entropy=  -0.179739050333E+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      0.5808: real time      0.5842
    FORCOR:  cpu time      0.1027: real time      0.1032
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.39050334 eV

  energy  without entropy=    -1797.39050333  energy(sigma->0) =    -1797.39050333
 
 d Force = 0.3360156E-01[-0.248E-01, 0.920E-01]  d Energy = 0.3378013E-01-0.179E-03
 d Force = 0.1399186E+01[ 0.110E+01, 0.170E+01]  d Ewald  = 0.1399075E+01 0.111E-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     3.395597    1.130366
  FORCE total and by dimension   19.578516    2.806214
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.390503  see above
  kinetic energy EKIN   =        11.133676
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.256828 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1835: real time      0.2320
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135944.52 KBytes
  max/ min on nodes  :       7029.52       4337.80

    ORTHCH:  cpu time      0.2260: real time      0.2273
     LOOP+:  cpu time      8.5178: real time      8.6275


--------------------------------------- Iteration    550(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.7898: real time      2.8094
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0507: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9145: real time      2.9351

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4090224E-01  (-0.2840137E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0246523 magnetization 

  free energy =  -0.179743137749E+04  energy without entropy=  -0.179743137746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    550(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      1.0220: real time      1.0290
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4307: real time      1.4402

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1653181E-02  (-0.1758863E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0257601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6312
  0.6312

  free energy =  -0.179743303067E+04  energy without entropy=  -0.179743303064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    550(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2847: real time      0.2866
  RMM-DIIS:  cpu time      1.2171: real time      1.2261
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6808: real time      1.6930

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4195430E-03  (-0.4193870E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0262826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7176
  0.7176  0.7176

  free energy =  -0.179743345021E+04  energy without entropy=  -0.179743345019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    550(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      0.9483: real time      0.9550
    ORTHCH:  cpu time      0.0546: real time      0.0549
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.3040: real time      1.3130

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.2610245E-04  (-0.5206134E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0262826 magnetization 

  free energy =  -0.179743347632E+04  energy without entropy=  -0.179743347629E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5801: real time      0.5836
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.43347632 eV

  energy  without entropy=    -1797.43347629  energy(sigma->0) =    -1797.43347630
 
 d Force = 0.4270197E-01[-0.166E-01, 0.102E+00]  d Energy = 0.4297298E-01-0.271E-03
 d Force = 0.1602788E+01[ 0.130E+01, 0.191E+01]  d Ewald  = 0.1602666E+01 0.122E-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     3.286978    1.123268
  FORCE total and by dimension   19.455573    2.765428
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.433476  see above
  kinetic energy EKIN   =        11.176056
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.257420 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   288.703
 mean temperature <T/S>/<1/S>  :   288.703

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1962: real time      0.2124
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135945.07 KBytes
  max/ min on nodes  :       7028.62       4335.99

    ORTHCH:  cpu time      0.2220: real time      0.2234
     LOOP+:  cpu time      8.6729: real time      8.7512


--------------------------------------- Iteration    551(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.6760: real time      2.6953
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.7994: real time      2.8195

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.4554828E-01  (-0.2679262E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0269044 magnetization 

  free energy =  -0.179747899850E+04  energy without entropy=  -0.179747899841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    551(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2319: real time      0.2333
  RMM-DIIS:  cpu time      1.0625: real time      1.0749
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4746: real time      1.4896

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1655836E-02  (-0.1775781E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0283233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6261
  0.6261

  free energy =  -0.179748065433E+04  energy without entropy=  -0.179748065424E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    551(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      1.2424: real time      1.2507
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6501: real time      1.6610

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4146477E-03  (-0.4138299E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0290118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7275
  0.7275  0.7275

  free energy =  -0.179748106898E+04  energy without entropy=  -0.179748106889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    551(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0609
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      0.8512: real time      0.8581
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2083: real time      1.2174

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.2323831E-04  (-0.5355965E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0290118 magnetization 

  free energy =  -0.179748109222E+04  energy without entropy=  -0.179748109213E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0495
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5797: real time      0.5829
    FORCOR:  cpu time      0.1000: real time      0.1004
    FORHAR:  cpu time      0.0501: 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  =     -1797.48109222 eV

  energy  without entropy=    -1797.48109213  energy(sigma->0) =    -1797.48109218
 
 d Force = 0.4742773E-01[-0.128E-01, 0.108E+00]  d Energy = 0.4761590E-01-0.188E-03
 d Force = 0.1799855E+01[ 0.149E+01, 0.211E+01]  d Ewald  = 0.1799738E+01 0.117E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0827


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.123446    1.115561
  FORCE total and by dimension   19.322078    2.664226
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.481092  see above
  kinetic energy EKIN   =        11.223152
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.257940 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1853: real time      0.2149
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135944.29 KBytes
  max/ min on nodes  :       7027.73       4333.93

    ORTHCH:  cpu time      0.2270: real time      0.2283
     LOOP+:  cpu time      8.4666: real time      8.5718


--------------------------------------- Iteration    552(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7290: real time      2.7478
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8518: real time      2.8714

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.4550601E-01  (-0.2664026E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0301934 magnetization 

  free energy =  -0.179752657499E+04  energy without entropy=  -0.179752657470E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    552(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0811: real time      0.0866
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2246: real time      0.2261
  RMM-DIIS:  cpu time      1.0142: real time      1.0210
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4418: real time      1.4562

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1787037E-02  (-0.1912320E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0313179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6321
  0.6321

  free energy =  -0.179752836203E+04  energy without entropy=  -0.179752836174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    552(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2267: real time      0.2283
  RMM-DIIS:  cpu time      1.2158: real time      1.2238
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6208: real time      1.6315

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4846327E-03  (-0.4843491E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0317764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7635
  0.7635  0.7635

  free energy =  -0.179752884666E+04  energy without entropy=  -0.179752884638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    552(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2264: real time      0.2279
  RMM-DIIS:  cpu time      0.9270: real time      0.9330
    ORTHCH:  cpu time      0.0552: real time      0.0554
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2811: real time      1.2894

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.2851403E-04  (-0.5754084E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0317764 magnetization 

  free energy =  -0.179752887518E+04  energy without entropy=  -0.179752887489E+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      0.5782: real time      0.5813
    FORCOR:  cpu time      0.1012: real time      0.1021
    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  =     -1797.52887518 eV

  energy  without entropy=    -1797.52887489  energy(sigma->0) =    -1797.52887504
 
 d Force = 0.4753481E-01[-0.138E-01, 0.109E+00]  d Energy = 0.4778296E-01-0.248E-03
 d Force = 0.1988940E+01[ 0.168E+01, 0.230E+01]  d Ewald  = 0.1988820E+01 0.120E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.079330    1.107590
  FORCE total and by dimension   19.184021    2.509605
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.528875  see above
  kinetic energy EKIN   =        11.270364
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.258511 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1897: real time      0.2037
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135932.45 KBytes
  max/ min on nodes  :       7026.93       4330.84

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.5298: real time      8.6085


--------------------------------------- Iteration    553(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.8628: real time      2.8816
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9872: real time      3.0068

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.4128631E-01  (-0.2973628E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0329073 magnetization 

  free energy =  -0.179757013298E+04  energy without entropy=  -0.179757013210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    553(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2318: real time      0.2333
  RMM-DIIS:  cpu time      1.0195: real time      1.0260
    ORTHCH:  cpu time      0.0564: real time      0.0566
       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      1.4308: real time      1.4397

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1808576E-02  (-0.1920056E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0341061 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6875
  0.6875

  free energy =  -0.179757194155E+04  energy without entropy=  -0.179757194065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    553(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2318: real time      0.2335
  RMM-DIIS:  cpu time      1.2215: real time      1.2294
    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      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6336: real time      1.6442

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.4813806E-03  (-0.4769811E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0347299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7120
  0.7120  0.7120

  free energy =  -0.179757242293E+04  energy without entropy=  -0.179757242204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    553(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2658: real time      0.2673
  RMM-DIIS:  cpu time      0.8525: real time      0.8593
    ORTHCH:  cpu time      0.0575: real time      0.0577
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2479: real time      1.2570

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.3146614E-04  (-0.5413272E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0347299 magnetization 

  free energy =  -0.179757245440E+04  energy without entropy=  -0.179757245352E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0499
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5796: real time      0.5829
    FORCOR:  cpu time      0.1003: real time      0.1006
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.57245440 eV

  energy  without entropy=    -1797.57245352  energy(sigma->0) =    -1797.57245396
 
 d Force = 0.4332690E-01[-0.186E-01, 0.105E+00]  d Energy = 0.4357922E-01-0.252E-03
 d Force = 0.2169235E+01[ 0.186E+01, 0.248E+01]  d Ewald  = 0.2169119E+01 0.115E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0742: 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     3.062190    1.099763
  FORCE total and by dimension   19.048459    2.545680
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.572454  see above
  kinetic energy EKIN   =        11.313393
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.259061 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1856: real time      0.2150
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135942.02 KBytes
  max/ min on nodes  :       7025.26       4331.59

    ORTHCH:  cpu time      0.2221: real time      0.2234
     LOOP+:  cpu time      8.6272: real time      8.7209


--------------------------------------- Iteration    554(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.9175: real time      2.9375
       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      3.0401: real time      3.0609

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.3323633E-01  (-0.2412035E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0359309 magnetization 

  free energy =  -0.179760565926E+04  energy without entropy=  -0.179760565668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    554(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0798: real time      0.0804
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2274: real time      0.2287
  RMM-DIIS:  cpu time      1.0213: real time      1.0282
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4481: real time      1.4575

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1744443E-02  (-0.1814041E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0372160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6551
  0.6551

  free energy =  -0.179760740370E+04  energy without entropy=  -0.179760740113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    554(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2264: real time      0.2298
  RMM-DIIS:  cpu time      1.2252: real time      1.2335
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6309: real time      1.6436

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.4729648E-03  (-0.4726979E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0378502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6260
  0.6260  0.6260

  free energy =  -0.179760787667E+04  energy without entropy=  -0.179760787409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    554(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2351: real time      0.2383
  RMM-DIIS:  cpu time      0.9630: real time      0.9793
    ORTHCH:  cpu time      0.0612: real time      0.0616
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.3310: real time      1.3514

 eigenvalue-minimisations  :  1187
 total energy-change (2. order) :-0.3305667E-04  (-0.4783980E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0378502 magnetization 

  free energy =  -0.179760790972E+04  energy without entropy=  -0.179760790716E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0566
    FORLOC:  cpu time      0.0388: real time      0.0395
    FORNL :  cpu time      0.6909: real time      0.7025
    FORCOR:  cpu time      0.1162: real time      0.1166
    FORHAR:  cpu time      0.0514: real time      0.0515
    MIXING:  cpu time      0.0011: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.60790972 eV

  energy  without entropy=    -1797.60790716  energy(sigma->0) =    -1797.60790844
 
 d Force = 0.3519464E-01[-0.277E-01, 0.980E-01]  d Energy = 0.3545532E-01-0.261E-03
 d Force = 0.2340865E+01[ 0.202E+01, 0.266E+01]  d Ewald  = 0.2340751E+01 0.114E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0801: real time      0.0808


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.038586    1.092573
  FORCE total and by dimension   18.923925    2.562056
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.607910  see above
  kinetic energy EKIN   =        11.348337
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.259573 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.2088: real time      0.2159
    FEWALD:  cpu time      0.0087: real time      0.0087

 real space projection operators:
  total allocation   :     135952.89 KBytes
  max/ min on nodes  :       7025.66       4330.79

    ORTHCH:  cpu time      0.2889: real time      0.2903
     LOOP+:  cpu time      9.0113: real time      9.1012


--------------------------------------- Iteration    555(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0621: real time      0.0627
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8167: real time      2.8361
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9435: real time      2.9638

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2173099E-01  (-0.3283155E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0396992 magnetization 

  free energy =  -0.179762960766E+04  energy without entropy=  -0.179762960038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    555(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0616
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2267: real time      0.2283
  RMM-DIIS:  cpu time      1.0205: real time      1.0284
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4285: real time      1.4399

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1818577E-02  (-0.1910190E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0405663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6727
  0.6727

  free energy =  -0.179763142623E+04  energy without entropy=  -0.179763141887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    555(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2264: real time      0.2278
  RMM-DIIS:  cpu time      1.2138: real time      1.2223
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6191: real time      1.6299

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4425236E-03  (-0.4406416E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0409827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6611
  0.6611  0.6611

  free energy =  -0.179763186876E+04  energy without entropy=  -0.179763186143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    555(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.2306: real time      0.2322
  RMM-DIIS:  cpu time      0.8630: real time      0.8689
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2212: real time      1.2294

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.3321363E-04  (-0.5332007E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0409827 magnetization 

  free energy =  -0.179763190197E+04  energy without entropy=  -0.179763189467E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0499
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5820: real time      0.5853
    FORCOR:  cpu time      0.0999: real time      0.1002
    FORHAR:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.63190197 eV

  energy  without entropy=    -1797.63189467  energy(sigma->0) =    -1797.63189832
 
 d Force = 0.2371895E-01[-0.396E-01, 0.870E-01]  d Energy = 0.2399225E-01-0.273E-03
 d Force = 0.2504970E+01[ 0.219E+01, 0.282E+01]  d Ewald  = 0.2504859E+01 0.111E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.010419    1.086336
  FORCE total and by dimension   18.815892    2.520110
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.631902  see above
  kinetic energy EKIN   =        11.371861
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.260041 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1909: real time      0.1998
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135951.80 KBytes
  max/ min on nodes  :       7025.09       4329.03

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.5506: real time      8.6209


--------------------------------------- Iteration    556(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7933: real time      2.8121
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9169: real time      2.9370

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.7840064E-02  (-0.2431718E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0425733 magnetization 

  free energy =  -0.179763970882E+04  energy without entropy=  -0.179763968816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    556(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0625
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.0125: real time      1.0193
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4231: real time      1.4336

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1793231E-02  (-0.1892286E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0439251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6104
  0.6104

  free energy =  -0.179764150205E+04  energy without entropy=  -0.179764148139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    556(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2453: real time      0.2468
  RMM-DIIS:  cpu time      1.4942: real time      1.5038
    ORTHCH:  cpu time      0.0801: real time      0.0804
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0600: real time      0.0602
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.9547: real time      1.9668

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4793135E-03  (-0.4791286E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0445928 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6580
  0.6580  0.6580

  free energy =  -0.179764198136E+04  energy without entropy=  -0.179764196069E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    556(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3012: real time      0.3027
  RMM-DIIS:  cpu time      0.8605: real time      0.8666
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2906: real time      1.2989

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.3004042E-04  (-0.5331852E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0445928 magnetization 

  free energy =  -0.179764201140E+04  energy without entropy=  -0.179764199076E+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      0.5772: real time      0.5807
    FORCOR:  cpu time      0.1001: 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  =     -1797.64201140 eV

  energy  without entropy=    -1797.64199076  energy(sigma->0) =    -1797.64200108
 
 d Force = 0.9878460E-02[-0.538E-01, 0.735E-01]  d Energy = 0.1010943E-01-0.231E-03
 d Force = 0.2663069E+01[ 0.235E+01, 0.298E+01]  d Ewald  = 0.2662962E+01 0.107E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.977591    1.081447
  FORCE total and by dimension   18.731220    2.425061
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.642011  see above
  kinetic energy EKIN   =        11.381614
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.260398 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1833: real time      0.2274
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135963.29 KBytes
  max/ min on nodes  :       7026.66       4326.56

    ORTHCH:  cpu time      0.2227: real time      0.2240
     LOOP+:  cpu time      8.9129: real time      9.0186


--------------------------------------- Iteration    557(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8545: real time      2.8744
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0498: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9784: real time      2.9993

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.7495603E-02  (-0.2896751E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0472930 magnetization 

  free energy =  -0.179763448576E+04  energy without entropy=  -0.179763442498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    557(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2854: real time      0.2870
  RMM-DIIS:  cpu time      1.0197: real time      1.0274
    ORTHCH:  cpu time      0.0579: real time      0.0583
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4865: real time      1.4968

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1914376E-02  (-0.2059602E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0478714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6277
  0.6277

  free energy =  -0.179763640014E+04  energy without entropy=  -0.179763633880E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    557(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2265: real time      0.2279
  RMM-DIIS:  cpu time      1.2943: real time      1.3065
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7003: real time      1.7149

 eigenvalue-minimisations  :  1823
 total energy-change (2. order) :-0.5234676E-03  (-0.5244045E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0480965 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7363
  0.7363  0.7363

  free energy =  -0.179763692360E+04  energy without entropy=  -0.179763686257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    557(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2269: real time      0.2282
  RMM-DIIS:  cpu time      0.8606: real time      0.8670
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2170: real time      1.2254

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.2210652E-04  (-0.5945375E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0480965 magnetization 

  free energy =  -0.179763694571E+04  energy without entropy=  -0.179763688506E+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      0.5791: real time      0.5862
    FORCOR:  cpu time      0.1002: 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  =     -1797.63694571 eV

  energy  without entropy=    -1797.63688506  energy(sigma->0) =    -1797.63691538
 
 d Force =-0.5361955E-02[-0.691E-01, 0.583E-01]  d Energy =-0.5065694E-02-0.296E-03
 d Force = 0.2816892E+01[ 0.250E+01, 0.313E+01]  d Ewald  = 0.2816799E+01 0.933E-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     2.940920    1.078047
  FORCE total and by dimension   18.672313    2.379813
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.636946  see above
  kinetic energy EKIN   =        11.376198
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.260747 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1866: real time      0.2215
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135966.20 KBytes
  max/ min on nodes  :       7026.76       4325.48

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      8.7154: real time      8.8195


--------------------------------------- Iteration    558(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7980: real time      2.8191
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9223: real time      2.9443

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2319130E-01  (-0.3884572E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0509648 magnetization 

  free energy =  -0.179761373231E+04  energy without entropy=  -0.179761354672E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    558(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0612
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.0667: real time      1.0736
    ORTHCH:  cpu time      0.0563: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4786: real time      1.4885

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2048860E-02  (-0.2193084E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0517235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6557
  0.6557

  free energy =  -0.179761578117E+04  energy without entropy=  -0.179761559763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    558(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0584
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      1.2123: real time      1.2217
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6209: real time      1.6328

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.5151533E-03  (-0.5098189E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0521124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7771
  0.7771  0.7771

  free energy =  -0.179761629632E+04  energy without entropy=  -0.179761611340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    558(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2309: real time      0.2323
  RMM-DIIS:  cpu time      0.8800: real time      0.8862
    ORTHCH:  cpu time      0.0548: real time      0.0552
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.2386: real time      1.2471

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.3268466E-04  (-0.6465327E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0521124 magnetization 

  free energy =  -0.179761632901E+04  energy without entropy=  -0.179761614617E+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      0.5782: real time      0.5817
    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  =     -1797.61632901 eV

  energy  without entropy=    -1797.61614617  energy(sigma->0) =    -1797.61623759
 
 d Force =-0.2083477E-01[-0.843E-01, 0.426E-01]  d Energy =-0.2061671E-01-0.218E-03
 d Force = 0.2968390E+01[ 0.265E+01, 0.328E+01]  d Ewald  = 0.2968317E+01 0.731E-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     3.034518    1.076461
  FORCE total and by dimension   18.644856    2.451465
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.616329  see above
  kinetic energy EKIN   =        11.355388
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.260941 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1913: real time      0.2007
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135969.38 KBytes
  max/ min on nodes  :       7025.65       4324.30

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.5976: real time      8.6701


--------------------------------------- Iteration    559(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7318: real time      2.7506
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8552: real time      2.8749

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.3776294E-01  (-0.3519434E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0559776 magnetization 

  free energy =  -0.179757853338E+04  energy without entropy=  -0.179757798345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    559(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1068: real time      0.1120
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2233: real time      0.2246
  RMM-DIIS:  cpu time      1.0176: real time      1.0245
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4682: real time      1.4821

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2063145E-02  (-0.2178116E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0561241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6543
  0.6543

  free energy =  -0.179758059653E+04  energy without entropy=  -0.179758006185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    559(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: 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      1.2492: real time      1.2579
    ORTHCH:  cpu time      0.0558: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6573: real time      1.6685

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.5378908E-03  (-0.5299314E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0561766 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6886
  0.6886  0.6886

  free energy =  -0.179758113442E+04  energy without entropy=  -0.179758060496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    559(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2278: real time      0.2291
  RMM-DIIS:  cpu time      0.8606: real time      0.8672
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2168: real time      1.2256

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.3791633E-04  (-0.6220634E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0561766 magnetization 

  free energy =  -0.179758117234E+04  energy without entropy=  -0.179758064279E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.5835: real time      0.5867
    FORCOR:  cpu time      0.1012: real time      0.1039
    FORHAR:  cpu time      0.0594: 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  =     -1797.58117234 eV

  energy  without entropy=    -1797.58064279  energy(sigma->0) =    -1797.58090756
 
 d Force =-0.3541302E-01[-0.984E-01, 0.276E-01]  d Energy =-0.3515667E-01-0.256E-03
 d Force = 0.3118900E+01[ 0.281E+01, 0.343E+01]  d Ewald  = 0.3118838E+01 0.625E-04


--------------------------------------------------------------------------------------------------------


    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     3.132369    1.076485
  FORCE total and by dimension   18.645259    2.508599
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.581172  see above
  kinetic energy EKIN   =        11.320069
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.261103 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1856: real time      0.2326
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135968.55 KBytes
  max/ min on nodes  :       7025.78       4322.39

    ORTHCH:  cpu time      0.2243: real time      0.2255
     LOOP+:  cpu time      8.5503: real time      8.6646


--------------------------------------- Iteration    560(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.7956: real time      2.8142
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9188: real time      2.9382

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.5033237E-01  (-0.3626747E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0602547 magnetization 

  free energy =  -0.179753080205E+04  energy without entropy=  -0.179752940664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    560(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.0188: real time      1.0263
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4285: real time      1.4385

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2005143E-02  (-0.2105784E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0605325 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6732
  0.6732

  free energy =  -0.179753280719E+04  energy without entropy=  -0.179753152495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    560(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2273: real time      0.2292
  RMM-DIIS:  cpu time      1.2630: real time      1.2725
    ORTHCH:  cpu time      0.0555: real time      0.0557
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0490: real time      0.0493
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6693: real time      1.6817

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.5166454E-03  (-0.5069106E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0608130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6651
  0.6651  0.6651

  free energy =  -0.179753332384E+04  energy without entropy=  -0.179753204326E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    560(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2298: real time      0.2311
  RMM-DIIS:  cpu time      0.8725: real time      0.8786
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2296: real time      1.2378

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.4468470E-04  (-0.6278561E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0608130 magnetization 

  free energy =  -0.179753336852E+04  energy without entropy=  -0.179753208107E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5786: real time      0.5827
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.53336852 eV

  energy  without entropy=    -1797.53208107  energy(sigma->0) =    -1797.53272480
 
 d Force =-0.4805896E-01[-0.110E+00, 0.142E-01]  d Energy =-0.4780381E-01-0.255E-03
 d Force = 0.3269420E+01[ 0.296E+01, 0.358E+01]  d Ewald  = 0.3269369E+01 0.515E-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     3.216609    1.078047
  FORCE total and by dimension   18.672319    2.537075
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.533369  see above
  kinetic energy EKIN   =        11.272166
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.261202 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   292.977
 mean temperature <T/S>/<1/S>  :   292.977

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1940: real time      0.2101
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135965.32 KBytes
  max/ min on nodes  :       7025.57       4322.45

    ORTHCH:  cpu time      0.2225: real time      0.2239
     LOOP+:  cpu time      8.5847: real time      8.6635


--------------------------------------- Iteration    561(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7785: real time      2.7976
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9016: real time      2.9215

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.5988515E-01  (-0.2819789E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0662364 magnetization 

  free energy =  -0.179747343869E+04  energy without entropy=  -0.179747083872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    561(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0826: real time      0.0833
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.0191: real time      1.0260
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4515: real time      1.4611

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1845514E-02  (-0.1960095E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0659854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6748
  0.6748

  free energy =  -0.179747528420E+04  energy without entropy=  -0.179747280045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    561(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      1.2921: real time      1.3044
    ORTHCH:  cpu time      0.0562: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7012: real time      1.7161

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.5124105E-03  (-0.5092419E-03)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0659240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6659
  0.6659  0.6659

  free energy =  -0.179747579661E+04  energy without entropy=  -0.179747330277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    561(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0613
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.3288: real time      0.3324
  RMM-DIIS:  cpu time      0.8604: real time      0.8667
    ORTHCH:  cpu time      0.0844: real time      0.0847
       DOS:  cpu time      0.0102: real time      0.0102
    --------------------------------------------
      LOOP:  cpu time      1.3573: real time      1.3680

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.3395346E-04  (-0.5673114E-04)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0659240 magnetization 

  free energy =  -0.179747583056E+04  energy without entropy=  -0.179747334496E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0625: real time      0.0628
    FORLOC:  cpu time      0.0557: real time      0.0558
    FORNL :  cpu time      0.5761: real time      0.5849
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.47583056 eV

  energy  without entropy=    -1797.47334496  energy(sigma->0) =    -1797.47458776
 
 d Force =-0.5787916E-01[-0.119E+00, 0.353E-02]  d Energy =-0.5753796E-01-0.341E-03
 d Force = 0.3420056E+01[ 0.312E+01, 0.372E+01]  d Ewald  = 0.3420027E+01 0.296E-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     3.291178    1.080853
  FORCE total and by dimension   18.720927    2.535771
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.475831  see above
  kinetic energy EKIN   =        11.214492
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.261339 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1858: real time      0.2233
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135961.16 KBytes
  max/ min on nodes  :       7025.02       4322.12

    ORTHCH:  cpu time      0.2233: real time      0.2245
     LOOP+:  cpu time      8.7694: real time      8.8792


--------------------------------------- Iteration    562(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7225: real time      2.7416
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8459: real time      2.8658

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.6618492E-01  (-0.3144754E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0713792 magnetization 

  free energy =  -0.179740961169E+04  energy without entropy=  -0.179740572809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    562(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0625
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      1.0208: real time      1.0275
    ORTHCH:  cpu time      0.0557: real time      0.0561
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4306: real time      1.4411

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1865779E-02  (-0.1979774E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0718121 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6829
  0.6829

  free energy =  -0.179741147747E+04  energy without entropy=  -0.179740741302E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    562(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      1.2217: real time      1.2304
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6292: real time      1.6408

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4615065E-03  (-0.4541253E-03)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0715468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7095
  0.7095  0.7095

  free energy =  -0.179741193898E+04  energy without entropy=  -0.179740797703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    562(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2269: real time      0.2284
  RMM-DIIS:  cpu time      0.8488: real time      0.8550
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2030: real time      1.2114

 eigenvalue-minimisations  :  1207
 total energy-change (2. order) :-0.3473066E-04  (-0.5664606E-04)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0715468 magnetization 

  free energy =  -0.179741197371E+04  energy without entropy=  -0.179740794635E+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      0.5802: real time      0.5837
    FORCOR:  cpu time      0.1010: 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  =     -1797.41197371 eV

  energy  without entropy=    -1797.40794635  energy(sigma->0) =    -1797.40996003
 
 d Force =-0.6416959E-01[-0.125E+00,-0.378E-02]  d Energy =-0.6385686E-01-0.313E-03
 d Force = 0.3570028E+01[ 0.327E+01, 0.387E+01]  d Ewald  = 0.3570019E+01 0.885E-05


--------------------------------------------------------------------------------------------------------


    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     3.357579    1.084810
  FORCE total and by dimension   18.789452    2.505853
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.411974  see above
  kinetic energy EKIN   =        11.150564
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.261410 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1902: real time      0.1989
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135945.77 KBytes
  max/ min on nodes  :       7022.61       4318.28

    ORTHCH:  cpu time      0.2239: real time      0.2251
     LOOP+:  cpu time      8.4490: real time      8.5188


--------------------------------------- Iteration    563(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.7218: real time      2.7410
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8453: real time      2.8654

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.6834986E-01  (-0.2763665E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0775739 magnetization 

  free energy =  -0.179734358912E+04  energy without entropy=  -0.179733816524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    563(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0613
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2309
  RMM-DIIS:  cpu time      1.0344: real time      1.0418
    ORTHCH:  cpu time      0.0862: real time      0.0865
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0680: real time      0.0683
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4939: real time      1.5050

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1771850E-02  (-0.1886351E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0777491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6583
  0.6583

  free energy =  -0.179734536097E+04  energy without entropy=  -0.179733963483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    563(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      1.2098: real time      1.2182
    ORTHCH:  cpu time      0.0548: real time      0.0551
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6190: real time      1.6299

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4373027E-03  (-0.4357945E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0769080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6299
  0.6299  0.6299

  free energy =  -0.179734579827E+04  energy without entropy=  -0.179734028491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    563(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      0.8459: real time      0.8519
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2022: real time      1.2105

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.3358471E-04  (-0.5398556E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0769080 magnetization 

  free energy =  -0.179734583185E+04  energy without entropy=  -0.179734014695E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0490: real time      0.0492
    FORLOC:  cpu time      0.0392: real time      0.0393
    FORNL :  cpu time      0.5798: real time      0.5832
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.34583185 eV

  energy  without entropy=    -1797.34014695  energy(sigma->0) =    -1797.34298940
 
 d Force =-0.6646244E-01[-0.126E+00,-0.712E-02]  d Energy =-0.6614185E-01-0.321E-03
 d Force = 0.3717198E+01[ 0.342E+01, 0.401E+01]  d Ewald  = 0.3717204E+01-0.618E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: 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     3.416102    1.089498
  FORCE total and by dimension   18.870666    2.439560
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.345832  see above
  kinetic energy EKIN   =        11.084363
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.261469 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1825: real time      0.2247
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135932.66 KBytes
  max/ min on nodes  :       7022.22       4316.25

    ORTHCH:  cpu time      0.2221: real time      0.2234
     LOOP+:  cpu time      8.4870: real time      8.5959


--------------------------------------- Iteration    564(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.9066: real time      2.9260
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0298: real time      3.0500

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.6653611E-01  (-0.2212770E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0821475 magnetization 

  free energy =  -0.179727926216E+04  energy without entropy=  -0.179727230651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    564(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.0174: real time      1.0242
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.4332: real time      1.4433

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1727569E-02  (-0.1854001E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0837713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6160
  0.6160

  free energy =  -0.179728098973E+04  energy without entropy=  -0.179727332843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    564(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0859: real time      0.0864
    SETDIJ:  cpu time      0.0134: real time      0.0135
    EDDIAG:  cpu time      0.2878: real time      0.2914
  RMM-DIIS:  cpu time      1.3112: real time      1.3201
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0491: real time      0.0493
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8059: real time      1.8196

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.4756365E-03  (-0.4829192E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0820824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4818
  0.4818  0.4818

  free energy =  -0.179728146537E+04  energy without entropy=  -0.179727452963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    564(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2274: real time      0.2287
  RMM-DIIS:  cpu time      0.8465: real time      0.8524
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2018: real time      1.2099

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.2993501E-04  (-0.4898472E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0820824 magnetization 

  free energy =  -0.179728149530E+04  energy without entropy=  -0.179727414381E+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      0.5782: real time      0.5816
    FORCOR:  cpu time      0.1024: real time      0.1027
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.28149530 eV

  energy  without entropy=    -1797.27414381  energy(sigma->0) =    -1797.27781955
 
 d Force =-0.6455321E-01[-0.123E+00,-0.627E-02]  d Energy =-0.6433655E-01-0.217E-03
 d Force = 0.3858616E+01[ 0.357E+01, 0.415E+01]  d Ewald  = 0.3858634E+01-0.180E-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     3.473558    1.094751
  FORCE total and by dimension   18.961641    2.348649
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.281495  see above
  kinetic energy EKIN   =        11.020082
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.261414 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1918: real time      0.1995
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135938.04 KBytes
  max/ min on nodes  :       7020.52       4312.57

    ORTHCH:  cpu time      0.2236: real time      0.2248
     LOOP+:  cpu time      8.8100: real time      8.8801


--------------------------------------- Iteration    565(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      2.8419: real time      2.8612
       DOS:  cpu time      0.0167: real time      0.0167
    CHARGE:  cpu time      0.0487: real time      0.0489
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9807: real time      3.0010

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.6027816E-01  (-0.2998788E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0886314 magnetization 

  free energy =  -0.179722118721E+04  energy without entropy=  -0.179721241158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    565(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      1.0177: real time      1.0255
    ORTHCH:  cpu time      0.0557: real time      0.0559
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4257: real time      1.4359

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1772057E-02  (-0.2014909E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0885903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7024
  0.7024

  free energy =  -0.179722295926E+04  energy without entropy=  -0.179721407697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    565(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2274: real time      0.2287
  RMM-DIIS:  cpu time      1.2076: real time      1.2159
    ORTHCH:  cpu time      0.0560: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6151: real time      1.6260

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4627697E-03  (-0.4660120E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0880208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7414
  0.7414  0.7414

  free energy =  -0.179722342203E+04  energy without entropy=  -0.179721472386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    565(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2278: real time      0.2291
  RMM-DIIS:  cpu time      0.8718: real time      0.8781
    ORTHCH:  cpu time      0.0556: real time      0.0558
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2280: real time      1.2363

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.1527811E-04  (-0.5762018E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0880208 magnetization 

  free energy =  -0.179722343731E+04  energy without entropy=  -0.179721446409E+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      0.5790: real time      0.5823
    FORCOR:  cpu time      0.0991: real time      0.1035
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.22343731 eV

  energy  without entropy=    -1797.21446409  energy(sigma->0) =    -1797.21895070
 
 d Force =-0.5831444E-01[-0.116E+00,-0.112E-02]  d Energy =-0.5805799E-01-0.256E-03
 d Force = 0.3990249E+01[ 0.370E+01, 0.428E+01]  d Ewald  = 0.3990274E+01-0.253E-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     3.532901    1.100130
  FORCE total and by dimension   19.054812    2.363024
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.223437  see above
  kinetic energy EKIN   =        10.962032
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.261406 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1838: real time      0.2187
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135941.27 KBytes
  max/ min on nodes  :       7020.49       4313.07

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.5768: real time      8.6769


--------------------------------------- Iteration    566(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.6797: real time      2.6981
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8031: real time      2.8222

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.4992257E-01  (-0.2984550E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0931615 magnetization 

  free energy =  -0.179717349946E+04  energy without entropy=  -0.179716340300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    566(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0865
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      1.0209: real time      1.0279
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4484: real time      1.4649

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1828017E-02  (-0.2088368E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0944564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7207
  0.7207

  free energy =  -0.179717532748E+04  energy without entropy=  -0.179716467292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    566(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2286: real time      0.2305
  RMM-DIIS:  cpu time      1.3109: real time      1.3205
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7187: real time      1.7312

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4725857E-03  (-0.4683834E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0920954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4892
  0.4892  0.4892

  free energy =  -0.179717580006E+04  energy without entropy=  -0.179716612336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    566(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2268: real time      0.2281
  RMM-DIIS:  cpu time      0.8660: real time      0.8723
    ORTHCH:  cpu time      0.0760: real time      0.0764
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2405: real time      1.2488

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.3282153E-04  (-0.5912861E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0920954 magnetization 

  free energy =  -0.179717583288E+04  energy without entropy=  -0.179716538361E+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      0.5778: real time      0.5813
    FORCOR:  cpu time      0.1125: real time      0.1129
    FORHAR:  cpu time      0.0755: real time      0.0757
    MIXING:  cpu time      0.0030: real time      0.0030
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.17583288 eV

  energy  without entropy=    -1797.16538361  energy(sigma->0) =    -1797.17060825
 
 d Force =-0.4780995E-01[-0.104E+00, 0.832E-02]  d Energy =-0.4760443E-01-0.206E-03
 d Force = 0.4107416E+01[ 0.382E+01, 0.439E+01]  d Ewald  = 0.4107449E+01-0.332E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0786


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.598698    1.105572
  FORCE total and by dimension   19.149069    2.578879
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.175833  see above
  kinetic energy EKIN   =        10.914473
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.261360 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.2010: real time      0.2098
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135934.79 KBytes
  max/ min on nodes  :       7020.21       4308.98

    ORTHCH:  cpu time      0.7961: real time      0.7991
     LOOP+:  cpu time      9.1706: real time      9.2488


--------------------------------------- Iteration    567(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.7455: real time      2.7644
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8700: real time      2.8897

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3584660E-01  (-0.2474571E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0987369 magnetization 

  free energy =  -0.179713995346E+04  energy without entropy=  -0.179712830861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    567(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2340: real time      0.2354
  RMM-DIIS:  cpu time      1.1110: real time      1.1196
    ORTHCH:  cpu time      0.0557: real time      0.0559
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5257: real time      1.5367

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.2042293E-02  (-0.2340221E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0988651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7153
  0.7153

  free energy =  -0.179714199576E+04  energy without entropy=  -0.179713018594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    567(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      1.2266: real time      1.2382
    ORTHCH:  cpu time      0.0578: real time      0.0580
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6400: real time      1.6541

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5702043E-03  (-0.5786520E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0976485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6261
  0.6261  0.6261

  free energy =  -0.179714256596E+04  energy without entropy=  -0.179713117782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    567(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2324: real time      0.2344
  RMM-DIIS:  cpu time      0.8911: real time      0.8972
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2509: real time      1.2598

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.2898095E-04  (-0.6026593E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0976485 magnetization 

  free energy =  -0.179714259494E+04  energy without entropy=  -0.179713065801E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0495
    FORLOC:  cpu time      0.0387: real time      0.0388
    FORNL :  cpu time      0.5801: real time      0.5836
    FORCOR:  cpu time      0.0985: real time      0.1025
    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  =     -1797.14259494 eV

  energy  without entropy=    -1797.13065801  energy(sigma->0) =    -1797.13662648
 
 d Force =-0.3342575E-01[-0.887E-01, 0.219E-01]  d Energy =-0.3323794E-01-0.188E-03
 d Force = 0.4205449E+01[ 0.392E+01, 0.449E+01]  d Ewald  = 0.4205480E+01-0.304E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1062: real time      0.1065


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.667462    1.110627
  FORCE total and by dimension   19.236629    2.790696
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.142595  see above
  kinetic energy EKIN   =        10.881269
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.261326 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1861: real time      0.2222
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135939.93 KBytes
  max/ min on nodes  :       7020.25       4309.09

    ORTHCH:  cpu time      0.2239: real time      0.2253
     LOOP+:  cpu time      8.6469: real time      8.7523


--------------------------------------- Iteration    568(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7102: real time      2.7301
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0500: real time      0.0504
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.8349: real time      2.8558

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1752390E-01  (-0.3122751E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1025281 magnetization 

  free energy =  -0.179712504206E+04  energy without entropy=  -0.179711232159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    568(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0797: real time      0.0803
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2722: real time      0.2738
  RMM-DIIS:  cpu time      2.2647: real time      2.2780
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0492: real time      0.0495
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.7361: real time      2.7521

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1789572E-02  (-0.2217602E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1036035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7531
  0.7531

  free energy =  -0.179712683163E+04  energy without entropy=  -0.179711361943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    568(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2779: real time      0.2795
  RMM-DIIS:  cpu time      1.2189: real time      1.2275
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6767: real time      1.6880

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.5134111E-03  (-0.5148982E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1007994 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4876
  0.4876  0.4876

  free energy =  -0.179712734505E+04  energy without entropy=  -0.179711518765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    568(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2258: real time      0.2276
  RMM-DIIS:  cpu time      0.8814: real time      0.8875
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2355: real time      1.2443

 eigenvalue-minimisations  :  1263
 total energy-change (2. order) :-0.2576929E-04  (-0.6250591E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1007994 magnetization 

  free energy =  -0.179712737082E+04  energy without entropy=  -0.179711420333E+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      0.5785: real time      0.5819
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.12737082 eV

  energy  without entropy=    -1797.11420333  energy(sigma->0) =    -1797.12078707
 
 d Force =-0.1548321E-01[-0.698E-01, 0.389E-01]  d Energy =-0.1522413E-01-0.259E-03
 d Force = 0.4279573E+01[ 0.400E+01, 0.456E+01]  d Ewald  = 0.4279601E+01-0.278E-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     3.739862    1.115003
  FORCE total and by dimension   19.312421    2.991111
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.127371  see above
  kinetic energy EKIN   =        10.865970
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.261400 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1925: real time      0.2008
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135932.78 KBytes
  max/ min on nodes  :       7018.53       4308.76

    ORTHCH:  cpu time      0.2238: real time      0.2252
     LOOP+:  cpu time      9.8209: real time      9.8975


--------------------------------------- Iteration    569(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7228: real time      2.7419
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8465: real time      2.8664

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3361977E-02  (-0.2763769E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1072035 magnetization 

  free energy =  -0.179713070702E+04  energy without entropy=  -0.179711654976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    569(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0627
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2336: real time      0.2350
  RMM-DIIS:  cpu time      1.0195: real time      1.0265
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4355: real time      1.4462

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1758175E-02  (-0.2249560E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1068280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7573
  0.7573

  free energy =  -0.179713246520E+04  energy without entropy=  -0.179711839774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    569(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.2111: real time      1.2196
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0496: real time      0.0500
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6231: real time      1.6342

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4943346E-03  (-0.5106592E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1069969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7042
  0.7042  0.7042

  free energy =  -0.179713295953E+04  energy without entropy=  -0.179711880343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    569(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2311: real time      0.2327
  RMM-DIIS:  cpu time      0.9406: real time      0.9469
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2996: real time      1.3083

 eigenvalue-minimisations  :  1271
 total energy-change (2. order) :-0.8139512E-05  (-0.6032220E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1069969 magnetization 

  free energy =  -0.179713296767E+04  energy without entropy=  -0.179711915929E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0490: real time      0.0492
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5789: real time      0.5826
    FORCOR:  cpu time      0.1011: 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  =     -1797.13296767 eV

  energy  without entropy=    -1797.11915929  energy(sigma->0) =    -1797.12606348
 
 d Force = 0.5453404E-02[-0.483E-01, 0.593E-01]  d Energy = 0.5596857E-02-0.143E-03
 d Force = 0.4324773E+01[ 0.404E+01, 0.461E+01]  d Ewald  = 0.4324788E+01-0.149E-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     3.814486    1.118263
  FORCE total and by dimension   19.368887    3.182154
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.132968  see above
  kinetic energy EKIN   =        10.871553
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.261414 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1861: real time      0.1995
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135935.85 KBytes
  max/ min on nodes  :       7015.65       4306.81

    ORTHCH:  cpu time      0.2228: real time      0.2242
     LOOP+:  cpu time      8.5361: real time      8.6411


--------------------------------------- Iteration    570(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8287: real time      2.8481
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.9527: real time      2.9728

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.2632856E-01  (-0.2818610E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1105627 magnetization 

  free energy =  -0.179715928809E+04  energy without entropy=  -0.179714403337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    570(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      1.0199: real time      1.0267
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4280: real time      1.4382

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1761132E-02  (-0.2345676E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1079472 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7356
  0.7356

  free energy =  -0.179716104922E+04  energy without entropy=  -0.179714677689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    570(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.1930: real time      1.2014
    ORTHCH:  cpu time      0.0561: real time      0.0564
       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      1.6016: real time      1.6122

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.5504823E-03  (-0.5293610E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1149832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4571
  0.6728  0.2415

  free energy =  -0.179716159970E+04  energy without entropy=  -0.179714477957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    570(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2590: real time      0.2675
  RMM-DIIS:  cpu time      0.8850: real time      0.8914
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2722: real time      1.2878

 eigenvalue-minimisations  :  1274
 total energy-change (2. order) : 0.2659698E-04  (-0.6812553E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1149832 magnetization 

  free energy =  -0.179716157311E+04  energy without entropy=  -0.179714684563E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5794: real time      0.5828
    FORCOR:  cpu time      0.1005: 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  =     -1797.16157311 eV

  energy  without entropy=    -1797.14684563  energy(sigma->0) =    -1797.15420937
 
 d Force = 0.2835361E-01[-0.251E-01, 0.818E-01]  d Energy = 0.2860543E-01-0.252E-03
 d Force = 0.4336297E+01[ 0.405E+01, 0.462E+01]  d Ewald  = 0.4336308E+01-0.116E-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     3.884479    1.120142
  FORCE total and by dimension   19.401424    3.355185
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.161573  see above
  kinetic energy EKIN   =        10.899977
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.261596 eV

  maximum distance moved by ions :      0.10E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   284.263
 mean temperature <T/S>/<1/S>  :   284.263

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2391: real time      0.2542
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135936.02 KBytes
  max/ min on nodes  :       7012.87       4307.93

    ORTHCH:  cpu time      0.2205: real time      0.2218
     LOOP+:  cpu time      8.6372: real time      8.7185


--------------------------------------- Iteration    571(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8901: real time      2.9099
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0147: real time      3.0352

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.5055100E-01  (-0.2752320E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1116001 magnetization 

  free energy =  -0.179721215070E+04  energy without entropy=  -0.179719679024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    571(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2285: real time      0.2301
  RMM-DIIS:  cpu time      1.0171: real time      1.0238
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4249: real time      1.4342

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1570427E-02  (-0.2469528E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1177385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6666
  0.6666

  free energy =  -0.179721372113E+04  energy without entropy=  -0.179719614183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    571(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2269: real time      0.2284
  RMM-DIIS:  cpu time      1.2001: real time      1.2083
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6070: real time      1.6176

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.7492464E-03  (-0.6041114E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1033590 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4756
  0.7163  0.2349

  free energy =  -0.179721447037E+04  energy without entropy=  -0.179720218103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    571(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2257: real time      0.2272
  RMM-DIIS:  cpu time      0.9340: real time      0.9403
    ORTHCH:  cpu time      0.0580: real time      0.0584
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0658: real time      0.0660
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.3576: real time      1.3666

 eigenvalue-minimisations  :  1346
 total energy-change (2. order) : 0.2687008E-03  (-0.8288542E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1127208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4858
  0.6117  0.6117  0.2340

  free energy =  -0.179721420167E+04  energy without entropy=  -0.179719827386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    571(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0819: real time      0.0824
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2404: real time      0.2419
  RMM-DIIS:  cpu time      0.6995: real time      0.7100
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0906: real time      1.1035

 eigenvalue-minimisations  :   981
 total energy-change (2. order) : 0.1228725E-04  (-0.2722559E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1127208 magnetization 

  free energy =  -0.179721418938E+04  energy without entropy=  -0.179719841616E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0667: real time      0.0670
    FORLOC:  cpu time      0.0586: real time      0.0588
    FORNL :  cpu time      0.6032: real time      0.6065
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.21418938 eV

  energy  without entropy=    -1797.19841616  energy(sigma->0) =    -1797.20630277
 
 d Force = 0.5248726E-01[-0.642E-03, 0.106E+00]  d Energy = 0.5261628E-01-0.129E-03
 d Force = 0.4310194E+01[ 0.402E+01, 0.460E+01]  d Ewald  = 0.4310201E+01-0.732E-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     3.947307    1.120123
  FORCE total and by dimension   19.401100    3.507616
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.214189  see above
  kinetic energy EKIN   =        10.952453
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.261736 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1844: real time      0.2216
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135936.17 KBytes
  max/ min on nodes  :       7012.27       4306.28

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      9.8875: real time      9.9982


--------------------------------------- Iteration    572(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7045: real time      2.7234
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8274: real time      2.8470

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.7414166E-01  (-0.3512222E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1150902 magnetization 

  free energy =  -0.179728834334E+04  energy without entropy=  -0.179727168112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    572(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2343: real time      0.2361
  RMM-DIIS:  cpu time      1.0148: real time      1.0219
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4301: real time      1.4401

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2005696E-02  (-0.2532604E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1100847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6296
  0.6296

  free energy =  -0.179729034903E+04  energy without entropy=  -0.179727569869E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    572(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2310: real time      0.2323
  RMM-DIIS:  cpu time      1.2036: real time      1.2116
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6141: real time      1.6245

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.6828098E-03  (-0.6086361E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1240401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4404
  0.6797  0.2012

  free energy =  -0.179729103184E+04  energy without entropy=  -0.179727151446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    572(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2326: real time      0.2340
  RMM-DIIS:  cpu time      0.9128: real time      0.9193
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3247: real time      1.3335

 eigenvalue-minimisations  :  1311
 total energy-change (2. order) : 0.2028420E-03  (-0.7543544E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1135008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3927
  0.4951  0.4951  0.1879

  free energy =  -0.179729082900E+04  energy without entropy=  -0.179727506577E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    572(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2306
  RMM-DIIS:  cpu time      0.6882: real time      0.6931
    ORTHCH:  cpu time      0.0578: real time      0.0580
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0466: real time      1.0537

 eigenvalue-minimisations  :   955
 total energy-change (2. order) : 0.8675634E-05  (-0.2086776E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1135008 magnetization 

  free energy =  -0.179729082032E+04  energy without entropy=  -0.179727478588E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0484: real time      0.0486
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5783: real time      0.5818
    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  =     -1797.29082032 eV

  energy  without entropy=    -1797.27478588  energy(sigma->0) =    -1797.28280310
 
 d Force = 0.7662602E-01[ 0.233E-01, 0.130E+00]  d Energy = 0.7663094E-01-0.492E-05
 d Force = 0.4243938E+01[ 0.395E+01, 0.454E+01]  d Ewald  = 0.4243943E+01-0.492E-05


--------------------------------------------------------------------------------------------------------


    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     3.997877    1.118155
  FORCE total and by dimension   19.367019    3.631956
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.290820  see above
  kinetic energy EKIN   =        11.028994
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.261827 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2071: real time      0.2143
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135926.96 KBytes
  max/ min on nodes  :       7011.73       4306.66

    ORTHCH:  cpu time      0.2235: real time      0.2251
     LOOP+:  cpu time      9.6308: real time      9.7101


--------------------------------------- Iteration    573(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7520: real time      2.7714
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0022: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.8762: real time      2.8966

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.9691405E-01  (-0.3573060E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1135449 magnetization 

  free energy =  -0.179738774305E+04  energy without entropy=  -0.179737190072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    573(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.3097: real time      0.3114
  RMM-DIIS:  cpu time      1.0183: real time      1.0255
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5114: real time      1.5214

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2078093E-02  (-0.2303794E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1198906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5596
  0.5596

  free energy =  -0.179738982114E+04  energy without entropy=  -0.179737185175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    573(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0583
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      1.2095: real time      1.2201
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6178: real time      1.6308

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5623535E-03  (-0.5342750E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1091648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3977
  0.5873  0.2081

  free energy =  -0.179739038350E+04  energy without entropy=  -0.179737634587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    573(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2265: real time      0.2278
  RMM-DIIS:  cpu time      0.8882: real time      0.8947
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2938: real time      1.3029

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) : 0.1104489E-03  (-0.6394477E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1154337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5401
  0.7039  0.7039  0.2125

  free energy =  -0.179739027305E+04  energy without entropy=  -0.179737390760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    573(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      0.7228: real time      0.7283
    ORTHCH:  cpu time      0.0586: real time      0.0589
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.0812: real time      1.0890

 eigenvalue-minimisations  :   953
 total energy-change (2. order) : 0.2696384E-04  (-0.2352955E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1154337 magnetization 

  free energy =  -0.179739024609E+04  energy without entropy=  -0.179737382792E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0493: real time      0.0495
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.5763: real time      0.5796
    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  =     -1797.39024609 eV

  energy  without entropy=    -1797.37382792  energy(sigma->0) =    -1797.38203700
 
 d Force = 0.9934103E-01[ 0.455E-01, 0.153E+00]  d Energy = 0.9942576E-01-0.847E-04
 d Force = 0.4134049E+01[ 0.383E+01, 0.443E+01]  d Ewald  = 0.4134056E+01-0.778E-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     4.027506    1.113837
  FORCE total and by dimension   19.292214    3.723615
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.390246  see above
  kinetic energy EKIN   =        11.128162
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.262084 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1845: real time      0.2241
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135913.17 KBytes
  max/ min on nodes  :       7009.70       4305.39

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      9.7082: real time      9.8173


--------------------------------------- Iteration    574(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.8200: real time      2.8397
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0808: real time      0.0811
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9765: real time      2.9971

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.1171913E+00  (-0.2580277E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1161637 magnetization 

  free energy =  -0.179750746430E+04  energy without entropy=  -0.179749070859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    574(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2664: real time      0.2680
  RMM-DIIS:  cpu time      1.0495: real time      1.0567
    ORTHCH:  cpu time      0.0549: real time      0.0553
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.4893: real time      0.4908
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9351: real time      1.9462

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1739351E-02  (-0.2010850E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1116312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5891
  0.5891

  free energy =  -0.179750920365E+04  energy without entropy=  -0.179749444929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    574(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0919
    SETDIJ:  cpu time      0.3907: real time      0.3918
    EDDIAG:  cpu time      0.2837: real time      0.2853
  RMM-DIIS:  cpu time      2.4577: real time      2.4740
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.3317: real time      3.3519

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.5367937E-03  (-0.5152178E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1229036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3925
  0.5943  0.1908

  free energy =  -0.179750974045E+04  energy without entropy=  -0.179749114033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    574(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0900: real time      0.0906
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2238: real time      0.2253
  RMM-DIIS:  cpu time      0.8756: real time      0.8821
    ORTHCH:  cpu time      0.0573: real time      0.0578
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0489: real time      0.0492
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3087: real time      1.3180

 eigenvalue-minimisations  :  1171
 total energy-change (2. order) : 0.1065247E-03  (-0.5188064E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1159172 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5610
  0.7458  0.7458  0.1915

  free energy =  -0.179750963392E+04  energy without entropy=  -0.179749353979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    574(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2221: real time      0.2235
  RMM-DIIS:  cpu time      0.6923: real time      0.6973
    ORTHCH:  cpu time      0.0557: real time      0.0561
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.0413: real time      1.0486

 eigenvalue-minimisations  :   954
 total energy-change (2. order) : 0.4185725E-04  (-0.2317816E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1159172 magnetization 

  free energy =  -0.179750959207E+04  energy without entropy=  -0.179749344939E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0493: real time      0.0495
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5776: real time      0.5816
    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  =     -1797.50959207 eV

  energy  without entropy=    -1797.49344939  energy(sigma->0) =    -1797.50152073
 
 d Force = 0.1192327E+00[ 0.645E-01, 0.174E+00]  d Energy = 0.1193460E+00-0.113E-03
 d Force = 0.3979342E+01[ 0.367E+01, 0.429E+01]  d Ewald  = 0.3979353E+01-0.114E-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     4.032762    1.107356
  FORCE total and by dimension   19.179964    3.777892
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.509592  see above
  kinetic energy EKIN   =        11.247143
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.262449 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1855: real time      0.2212
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135907.91 KBytes
  max/ min on nodes  :       7009.98       4304.84

    ORTHCH:  cpu time      0.2223: real time      0.2235
     LOOP+:  cpu time     11.9209: real time     12.0359


--------------------------------------- Iteration    575(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7782: real time      2.7968
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9009: real time      2.9204

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1329530E+00  (-0.3120246E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1136670 magnetization 

  free energy =  -0.179764258696E+04  energy without entropy=  -0.179762718447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    575(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      1.0181: real time      1.0250
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4274: real time      1.4368

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1665865E-02  (-0.1824883E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1187173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5813
  0.5813

  free energy =  -0.179764425283E+04  energy without entropy=  -0.179762723239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    575(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0599
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      1.2076: real time      1.2162
    ORTHCH:  cpu time      0.0546: real time      0.0549
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6143: real time      1.6259

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4435176E-03  (-0.4267795E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1107006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3887
  0.5628  0.2146

  free energy =  -0.179764469634E+04  energy without entropy=  -0.179763067535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    575(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      0.8231: real time      0.8289
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1790: real time      1.1872

 eigenvalue-minimisations  :  1166
 total energy-change (2. order) : 0.5274625E-04  (-0.4674785E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1107006 magnetization 

  free energy =  -0.179764464360E+04  energy without entropy=  -0.179762880884E+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      0.5784: real time      0.5817
    FORCOR:  cpu time      0.1358: real time      0.1362
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.64464360 eV

  energy  without entropy=    -1797.62880884  energy(sigma->0) =    -1797.63672622
 
 d Force = 0.1348697E+00[ 0.788E-01, 0.191E+00]  d Energy = 0.1350515E+00-0.182E-03
 d Force = 0.3778999E+01[ 0.347E+01, 0.409E+01]  d Ewald  = 0.3779027E+01-0.278E-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     4.008216    1.098687
  FORCE total and by dimension   19.029822    3.791130
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.644644  see above
  kinetic energy EKIN   =        11.381684
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.262959 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2015: real time      0.2110
    FEWALD:  cpu time      0.0085: real time      0.0086

 real space projection operators:
  total allocation   :     135895.41 KBytes
  max/ min on nodes  :       7004.48       4304.43

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.5306: real time      8.6001


--------------------------------------- Iteration    576(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.8241: real time      2.8440
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9480: real time      2.9687

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1433710E+00  (-0.2113325E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1140607 magnetization 

  free energy =  -0.179778806738E+04  energy without entropy=  -0.179777256141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    576(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0799
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2261: real time      0.2277
  RMM-DIIS:  cpu time      1.0146: real time      1.0219
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4411: real time      1.4511

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1417697E-02  (-0.1881602E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1122266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7094
  0.7094

  free energy =  -0.179778948508E+04  energy without entropy=  -0.179777502798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    576(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0614
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2240: real time      0.2254
  RMM-DIIS:  cpu time      1.1834: real time      1.1917
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5880: real time      1.5994

 eigenvalue-minimisations  :  1762
 total energy-change (2. order) :-0.4085616E-03  (-0.4197866E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1183230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4395
  0.6156  0.2634

  free energy =  -0.179778989364E+04  energy without entropy=  -0.179777341806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    576(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2267: real time      0.2281
  RMM-DIIS:  cpu time      0.8665: real time      0.8726
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2216: real time      1.2298

 eigenvalue-minimisations  :  1205
 total energy-change (2. order) : 0.1032295E-04  (-0.5277217E-04)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1183230 magnetization 

  free energy =  -0.179778988332E+04  energy without entropy=  -0.179777506265E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0500
    FORLOC:  cpu time      0.0586: real time      0.0595
    FORNL :  cpu time      0.6629: real time      0.6666
    FORCOR:  cpu time      0.1004: real time      0.1008
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.78988332 eV

  energy  without entropy=    -1797.77506265  energy(sigma->0) =    -1797.78247299
 
 d Force = 0.1449573E+00[ 0.873E-01, 0.203E+00]  d Energy = 0.1452397E+00-0.282E-03
 d Force = 0.3534732E+01[ 0.321E+01, 0.385E+01]  d Ewald  = 0.3534778E+01-0.464E-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     3.957340    1.088504
  FORCE total and by dimension   18.853434    3.768808
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.789883  see above
  kinetic energy EKIN   =        11.526267
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.263617 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1909: real time      0.1981
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135892.43 KBytes
  max/ min on nodes  :       7003.74       4305.64

    ORTHCH:  cpu time      0.2227: real time      0.2241
     LOOP+:  cpu time      8.6381: real time      8.7055


--------------------------------------- Iteration    577(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8619: real time      2.8817
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9883: real time      3.0090

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1470552E+00  (-0.2172188E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1103549 magnetization 

  free energy =  -0.179793694880E+04  energy without entropy=  -0.179792326168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    577(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0694: real time      0.0699
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2623: real time      0.2638
  RMM-DIIS:  cpu time      1.0711: real time      1.0783
    ORTHCH:  cpu time      0.0546: real time      0.0548
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5219: real time      1.5317

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1255805E-02  (-0.2254236E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1143379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7882
  0.7882

  free energy =  -0.179793820461E+04  energy without entropy=  -0.179792328489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    577(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2265: real time      0.2280
  RMM-DIIS:  cpu time      1.1951: real time      1.2035
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6028: real time      1.6138

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.4928959E-03  (-0.5065874E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1089731 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5054
  0.6723  0.3386

  free energy =  -0.179793869750E+04  energy without entropy=  -0.179792582399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    577(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2272: real time      0.2287
  RMM-DIIS:  cpu time      0.8618: real time      0.8679
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2185: real time      1.2269

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) : 0.2907123E-04  (-0.5543341E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1089731 magnetization 

  free energy =  -0.179793866843E+04  energy without entropy=  -0.179792403014E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5797: real time      0.5830
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.93866843 eV

  energy  without entropy=    -1797.92403014  energy(sigma->0) =    -1797.93134929
 
 d Force = 0.1485514E+00[ 0.889E-01, 0.208E+00]  d Energy = 0.1487851E+00-0.234E-03
 d Force = 0.3248691E+01[ 0.292E+01, 0.358E+01]  d Ewald  = 0.3248761E+01-0.692E-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     3.873766    1.076795
  FORCE total and by dimension   18.650635    3.705659
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.938668  see above
  kinetic energy EKIN   =        11.674402
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.264266 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1829: real time      0.2375
    FEWALD:  cpu time      0.0153: real time      0.0153

 real space projection operators:
  total allocation   :     135890.56 KBytes
  max/ min on nodes  :       7001.31       4305.47

    ORTHCH:  cpu time      0.2632: real time      0.2648
     LOOP+:  cpu time      8.7098: real time      8.8301


--------------------------------------- Iteration    578(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8572: real time      2.8770
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9824: real time      3.0032

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1438579E+00  (-0.2159385E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1091055 magnetization 

  free energy =  -0.179808255540E+04  energy without entropy=  -0.179806917398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    578(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2285: real time      0.2301
  RMM-DIIS:  cpu time      1.0189: real time      1.0261
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4270: real time      1.4368

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8622672E-03  (-0.2570231E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1127514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8006
  0.8006

  free energy =  -0.179808341766E+04  energy without entropy=  -0.179806912408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    578(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      1.1700: real time      1.1842
    ORTHCH:  cpu time      0.0560: real time      0.0563
       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      1.5757: real time      1.5925

 eigenvalue-minimisations  :  1730
 total energy-change (2. order) :-0.6420090E-03  (-0.5564628E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1031181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5196
  0.7643  0.2749

  free energy =  -0.179808405967E+04  energy without entropy=  -0.179807354503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    578(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2257: real time      0.2272
  RMM-DIIS:  cpu time      0.9416: real time      0.9482
    ORTHCH:  cpu time      0.0565: real time      0.0567
       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      1.3485: real time      1.3577

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.1732156E-03  (-0.7802812E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1111557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5217
  0.6550  0.6550  0.2550

  free energy =  -0.179808388646E+04  energy without entropy=  -0.179807035894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    578(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2250: real time      0.2264
  RMM-DIIS:  cpu time      0.6827: real time      0.6874
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.0354: real time      1.0424

 eigenvalue-minimisations  :   949
 total energy-change (2. order) : 0.4365065E-04  (-0.2293760E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1111557 magnetization 

  free energy =  -0.179808384281E+04  energy without entropy=  -0.179807063386E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5811: real time      0.5843
    FORCOR:  cpu time      0.1012: real time      0.1015
    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  =     -1798.08384281 eV

  energy  without entropy=    -1798.07063386  energy(sigma->0) =    -1798.07723833
 
 d Force = 0.1450347E+00[ 0.836E-01, 0.207E+00]  d Energy = 0.1451744E+00-0.140E-03
 d Force = 0.2926993E+01[ 0.259E+01, 0.326E+01]  d Ewald  = 0.2927080E+01-0.870E-04


--------------------------------------------------------------------------------------------------------


    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     3.766192    1.065363
  FORCE total and by dimension   18.452632    3.608834
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.083843  see above
  kinetic energy EKIN   =        11.819039
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.264804 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.987
    WAVPRE:  cpu time      0.1831: real time      0.2209
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135890.17 KBytes
  max/ min on nodes  :       6999.34       4305.44

    ORTHCH:  cpu time      0.2226: real time      0.2240
     LOOP+:  cpu time      9.6998: real time      9.8099


--------------------------------------- Iteration    579(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8431: real time      2.8638
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0495: real time      0.0499
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.9677: real time      2.9894

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1323946E+00  (-0.2573212E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1070572 magnetization 

  free energy =  -0.179821628108E+04  energy without entropy=  -0.179820403159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    579(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0843
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2258: real time      0.2272
  RMM-DIIS:  cpu time      1.0190: real time      1.0266
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0676: real time      0.0679
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4629: real time      1.4775

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1617820E-02  (-0.2572343E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1040941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7408
  0.7408

  free energy =  -0.179821789890E+04  energy without entropy=  -0.179820716008E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    579(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2267: real time      0.2283
  RMM-DIIS:  cpu time      1.2249: real time      1.2340
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6313: real time      1.6430

 eigenvalue-minimisations  :  1767
 total energy-change (2. order) :-0.5988031E-03  (-0.5587894E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1151190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4755
  0.7131  0.2378

  free energy =  -0.179821849771E+04  energy without entropy=  -0.179820382947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    579(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2261: real time      0.2275
  RMM-DIIS:  cpu time      0.9072: real time      0.9144
    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      1.3132: real time      1.3232

 eigenvalue-minimisations  :  1286
 total energy-change (2. order) : 0.1339231E-03  (-0.7036058E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1073370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4967
  0.6321  0.6321  0.2258

  free energy =  -0.179821836378E+04  energy without entropy=  -0.179820660248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    579(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2256: real time      0.2271
  RMM-DIIS:  cpu time      0.6737: real time      0.6819
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.0267: real time      1.0373

 eigenvalue-minimisations  :   937
 total energy-change (2. order) : 0.4247289E-04  (-0.1956195E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1073370 magnetization 

  free energy =  -0.179821832131E+04  energy without entropy=  -0.179820642942E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0387: real time      0.0387
    FORNL :  cpu time      0.5791: real time      0.5826
    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  =     -1798.21832131 eV

  energy  without entropy=    -1798.20642942  energy(sigma->0) =    -1798.21237537
 
 d Force = 0.1342983E+00[ 0.707E-01, 0.198E+00]  d Energy = 0.1344785E+00-0.180E-03
 d Force = 0.2575865E+01[ 0.224E+01, 0.292E+01]  d Ewald  = 0.2575960E+01-0.951E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.633314    1.054571
  FORCE total and by dimension   18.265711    3.477469
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.218321  see above
  kinetic energy EKIN   =        11.952979
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.265342 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.986
    WAVPRE:  cpu time      0.1857: real time      0.2218
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135885.31 KBytes
  max/ min on nodes  :       6997.78       4305.50

    ORTHCH:  cpu time      0.2234: real time      0.2246
     LOOP+:  cpu time      9.7358: real time      9.8510


--------------------------------------- Iteration    580(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.8044: real time      2.8239
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0506: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9306: real time      2.9518

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1144129E+00  (-0.3265584E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1025550 magnetization 

  free energy =  -0.179833277670E+04  energy without entropy=  -0.179832232105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    580(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2283: real time      0.2299
  RMM-DIIS:  cpu time      1.0203: real time      1.0277
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4297: real time      1.4396

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2000413E-02  (-0.2379442E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1067172 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6705
  0.6705

  free energy =  -0.179833477711E+04  energy without entropy=  -0.179832317069E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    580(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2258: real time      0.2272
  RMM-DIIS:  cpu time      1.2276: real time      1.2362
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0493: real time      0.0499
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6322: real time      1.6435

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4987375E-03  (-0.5228523E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1013987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4301
  0.5618  0.2984

  free energy =  -0.179833527585E+04  energy without entropy=  -0.179832589652E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    580(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2256: real time      0.2271
  RMM-DIIS:  cpu time      0.8703: real time      0.8765
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2241: real time      1.2325

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.2803411E-04  (-0.5983974E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1013987 magnetization 

  free energy =  -0.179833524782E+04  energy without entropy=  -0.179832444785E+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      0.5789: real time      0.5823
    FORCOR:  cpu time      0.0999: real time      0.1002
    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  =     -1798.33524782 eV

  energy  without entropy=    -1798.32444785  energy(sigma->0) =    -1798.32984783
 
 d Force = 0.1166406E+00[ 0.511E-01, 0.182E+00]  d Energy = 0.1169265E+00-0.286E-03
 d Force = 0.2204572E+01[ 0.186E+01, 0.255E+01]  d Ewald  = 0.2204678E+01-0.106E-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     3.478687    1.045772
  FORCE total and by dimension   18.113311    3.312810
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.335248  see above
  kinetic energy EKIN   =        12.069343
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.265905 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   296.982
 mean temperature <T/S>/<1/S>  :   296.982

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.987
    WAVPRE:  cpu time      0.1960: real time      0.2092
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135885.40 KBytes
  max/ min on nodes  :       6996.38       4308.94

    ORTHCH:  cpu time      0.2267: real time      0.2280
     LOOP+:  cpu time      8.5602: real time      8.6347


--------------------------------------- Iteration    581(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.9383: real time      2.9583
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0627: real time      3.0835

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.9155322E-01  (-0.2959908E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1020213 magnetization 

  free energy =  -0.179842682907E+04  energy without entropy=  -0.179841728187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    581(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0901: real time      0.0907
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2254: real time      0.2267
  RMM-DIIS:  cpu time      1.0180: real time      1.0258
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4534: real time      1.4637

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1832229E-02  (-0.2475283E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0994464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7008
  0.7008

  free energy =  -0.179842866130E+04  energy without entropy=  -0.179842027650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    581(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      1.1844: real time      1.1928
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5935: real time      1.6044

 eigenvalue-minimisations  :  1754
 total energy-change (2. order) :-0.4791868E-03  (-0.5216202E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1047898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4572
  0.5562  0.3582

  free energy =  -0.179842914049E+04  energy without entropy=  -0.179841878590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    581(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      0.9292: real time      0.9361
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2848: real time      1.2939

 eigenvalue-minimisations  :  1309
 total energy-change (2. order) : 0.1453290E-04  (-0.6777725E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1047898 magnetization 

  free energy =  -0.179842912596E+04  energy without entropy=  -0.179842016673E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5789: real time      0.5855
    FORCOR:  cpu time      0.0996: real time      0.1092
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.42912596 eV

  energy  without entropy=    -1798.42016673  energy(sigma->0) =    -1798.42464634
 
 d Force = 0.9349615E-01[ 0.266E-01, 0.160E+00]  d Energy = 0.9387814E-01-0.382E-03
 d Force = 0.1824994E+01[ 0.148E+01, 0.217E+01]  d Ewald  = 0.1825105E+01-0.112E-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     3.314630    1.040031
  FORCE total and by dimension   18.013862    3.127566
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.429126  see above
  kinetic energy EKIN   =        12.162681
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.266445 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.1855: real time      0.2192
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135900.01 KBytes
  max/ min on nodes  :       6996.79       4308.84

    ORTHCH:  cpu time      0.2262: real time      0.2275
     LOOP+:  cpu time      8.7265: real time      8.8343


--------------------------------------- Iteration    582(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.7611: real time      2.7804
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0502: real time      0.0506
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8850: real time      2.9053

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.6482606E-01  (-0.2539908E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0964691 magnetization 

  free energy =  -0.179849396655E+04  energy without entropy=  -0.179848668676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    582(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2303: real time      0.2319
  RMM-DIIS:  cpu time      1.0172: real time      1.0241
    ORTHCH:  cpu time      0.0542: real time      0.0544
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4265: real time      1.4367

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1803932E-02  (-0.2533658E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0991497 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7155
  0.7155

  free energy =  -0.179849577048E+04  energy without entropy=  -0.179848777808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    582(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2278: real time      0.2291
  RMM-DIIS:  cpu time      1.1981: real time      1.2069
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0498: real time      0.0504
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6050: real time      1.6167

 eigenvalue-minimisations  :  1735
 total energy-change (2. order) :-0.4219228E-03  (-0.4889162E-03)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0967708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4891
  0.4891  0.4891

  free energy =  -0.179849619240E+04  energy without entropy=  -0.179848925042E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    582(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      0.9397: real time      0.9468
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2956: real time      1.3051

 eigenvalue-minimisations  :  1314
 total energy-change (2. order) :-0.2198241E-05  (-0.6667706E-04)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0967708 magnetization 

  free energy =  -0.179849619460E+04  energy without entropy=  -0.179848852573E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0487: real time      0.0490
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5840: real time      0.5874
    FORCOR:  cpu time      0.1279: real time      0.1284
    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  =     -1798.49619460 eV

  energy  without entropy=    -1798.48852573  energy(sigma->0) =    -1798.49236017
 
 d Force = 0.6677573E-01[-0.107E-02, 0.135E+00]  d Energy = 0.6706865E-01-0.293E-03
 d Force = 0.1448560E+01[ 0.111E+01, 0.179E+01]  d Ewald  = 0.1448664E+01-0.104E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.144368    1.037855
  FORCE total and by dimension   17.976184    2.921381
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.496195  see above
  kinetic energy EKIN   =        12.229431
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.266764 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.2109: real time      0.2177
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135904.18 KBytes
  max/ min on nodes  :       6997.73       4310.81

    ORTHCH:  cpu time      0.2229: real time      0.2241
     LOOP+:  cpu time      8.5981: real time      8.6668


--------------------------------------- Iteration    583(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7675: real time      2.7870
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8906: real time      2.9110

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.3652276E-01  (-0.2122062E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0952665 magnetization 

  free energy =  -0.179853271516E+04  energy without entropy=  -0.179852664816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    583(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0614
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2330: real time      0.2346
  RMM-DIIS:  cpu time      1.0479: real time      1.0553
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4617: real time      1.4725

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1820342E-02  (-0.2766016E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0938888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7289
  0.7289

  free energy =  -0.179853453550E+04  energy without entropy=  -0.179852900582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    583(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2277: real time      0.2292
  RMM-DIIS:  cpu time      1.1449: real time      1.1539
    ORTHCH:  cpu time      0.0556: real time      0.0558
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5523: real time      1.5640

 eigenvalue-minimisations  :  1705
 total energy-change (2. order) :-0.4259998E-03  (-0.5190508E-03)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0955812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5957
  0.5957  0.5957

  free energy =  -0.179853496150E+04  energy without entropy=  -0.179852887366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    583(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2936: real time      0.2952
  RMM-DIIS:  cpu time      0.9949: real time      1.0027
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4158: real time      1.4260

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.1129978E-05  (-0.7555806E-04)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0955812 magnetization 

  free energy =  -0.179853496037E+04  energy without entropy=  -0.179852935097E+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      0.5798: real time      0.5834
    FORCOR:  cpu time      0.1011: real time      0.1014
    FORHAR:  cpu time      0.0624: real time      0.0627
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.53496037 eV

  energy  without entropy=    -1798.52935097  energy(sigma->0) =    -1798.53215567
 
 d Force = 0.3844990E-01[-0.299E-01, 0.107E+00]  d Energy = 0.3876577E-01-0.316E-03
 d Force = 0.1088740E+01[ 0.749E+00, 0.143E+01]  d Ewald  = 0.1088839E+01-0.995E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0983: 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     2.971453    1.040003
  FORCE total and by dimension   18.013384    2.697191
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.534960  see above
  kinetic energy EKIN   =        12.268010
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.266950 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.2195: real time      0.2659
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135891.72 KBytes
  max/ min on nodes  :       6997.94       4308.41

    ORTHCH:  cpu time      0.2236: real time      0.2248
     LOOP+:  cpu time      8.7222: real time      8.8318


--------------------------------------- Iteration    584(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0812: real time      0.0818
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.8376: real time      2.8568
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9843: real time      3.0043

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.9362963E-02  (-0.2575962E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0903983 magnetization 

  free energy =  -0.179854432447E+04  energy without entropy=  -0.179854028256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    584(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      1.0198: real time      1.0267
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4292: real time      1.4387

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1487509E-02  (-0.3002096E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0907681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8024
  0.8024

  free energy =  -0.179854581198E+04  energy without entropy=  -0.179854192380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    584(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2261: real time      0.2275
  RMM-DIIS:  cpu time      1.2130: real time      1.2220
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6188: real time      1.6302

 eigenvalue-minimisations  :  1721
 total energy-change (2. order) :-0.5078781E-03  (-0.5759519E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0915562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8222
  0.8222  0.8222

  free energy =  -0.179854631985E+04  energy without entropy=  -0.179854224709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    584(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2817: real time      0.2833
  RMM-DIIS:  cpu time      1.0065: real time      1.0136
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4168: real time      1.4263

 eigenvalue-minimisations  :  1450
 total energy-change (2. order) : 0.6963443E-04  (-0.7619051E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0915562 magnetization 

  free energy =  -0.179854625022E+04  energy without entropy=  -0.179854228781E+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      0.5768: real time      0.5808
    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  =     -1798.54625022 eV

  energy  without entropy=    -1798.54228781  energy(sigma->0) =    -1798.54426901
 
 d Force = 0.1107487E-01[-0.569E-01, 0.790E-01]  d Energy = 0.1128985E-01-0.215E-03
 d Force = 0.7577715E+00[ 0.424E+00, 0.109E+01]  d Ewald  = 0.7578576E+00-0.860E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.839628    1.046622
  FORCE total and by dimension   18.128021    2.564727
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.546250  see above
  kinetic energy EKIN   =        12.279362
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.266888 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1928: real time      0.1988
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135900.32 KBytes
  max/ min on nodes  :       6996.47       4310.34

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.7863: real time      8.8538


--------------------------------------- Iteration    585(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0103: real time      0.0104
     EDDAV:  cpu time      2.7940: real time      2.8138
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9181: real time      2.9387

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.1481660E-01  (-0.2112577E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0889277 magnetization 

  free energy =  -0.179853150325E+04  energy without entropy=  -0.179852889977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    585(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      1.0174: real time      1.0247
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4251: real time      1.4350

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1505435E-02  (-0.2590364E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0877306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7993
  0.7993

  free energy =  -0.179853300869E+04  energy without entropy=  -0.179853067896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    585(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2260: real time      0.2273
  RMM-DIIS:  cpu time      1.1756: real time      1.1841
    ORTHCH:  cpu time      0.0564: real time      0.0568
       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      1.5805: real time      1.5915

 eigenvalue-minimisations  :  1756
 total energy-change (2. order) :-0.5101078E-03  (-0.5537148E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0881075 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7615
  0.7615  0.7615

  free energy =  -0.179853351880E+04  energy without entropy=  -0.179853107219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    585(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2273: real time      0.2288
  RMM-DIIS:  cpu time      0.9567: real time      0.9637
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3124: real time      1.3218

 eigenvalue-minimisations  :  1345
 total energy-change (2. order) : 0.3932749E-04  (-0.6600858E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0881075 magnetization 

  free energy =  -0.179853347947E+04  energy without entropy=  -0.179853111657E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0497
    FORLOC:  cpu time      0.0384: real time      0.0386
    FORNL :  cpu time      0.5810: real time      0.5844
    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  =     -1798.53347947 eV

  energy  without entropy=    -1798.53111657  energy(sigma->0) =    -1798.53229802
 
 d Force =-0.1302808E-01[-0.803E-01, 0.542E-01]  d Energy =-0.1277075E-01-0.257E-03
 d Force = 0.4666833E+00[ 0.140E+00, 0.793E+00]  d Ewald  = 0.4667557E+00-0.724E-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     2.932292    1.056785
  FORCE total and by dimension   18.304053    2.662662
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.533479  see above
  kinetic energy EKIN   =        12.266735
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.266745 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.004
    WAVPRE:  cpu time      0.2044: real time      0.2512
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135901.58 KBytes
  max/ min on nodes  :       6995.02       4309.93

    ORTHCH:  cpu time      0.2522: real time      0.2535
     LOOP+:  cpu time      8.6153: real time      8.7231


--------------------------------------- Iteration    586(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0829: real time      0.0835
    SETDIJ:  cpu time      0.0129: real time      0.0129
     EDDAV:  cpu time      2.9294: real time      2.9496
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0773: real time      3.0983

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.3375779E-01  (-0.2447196E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0851042 magnetization 

  free energy =  -0.179849976100E+04  energy without entropy=  -0.179849857698E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    586(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0804: real time      0.0850
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2246: real time      0.2260
  RMM-DIIS:  cpu time      1.0140: real time      1.0212
    ORTHCH:  cpu time      0.0548: real time      0.0551
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4398: real time      1.4536

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1602455E-02  (-0.2099250E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0848364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7239
  0.7239

  free energy =  -0.179850136346E+04  energy without entropy=  -0.179850029979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    586(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2302: real time      0.2318
  RMM-DIIS:  cpu time      1.2005: real time      1.2092
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6098: real time      1.6212

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) :-0.3928791E-03  (-0.4378738E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0850913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7173
  0.7173  0.7173

  free energy =  -0.179850175634E+04  energy without entropy=  -0.179850065785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    586(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2262: real time      0.2275
  RMM-DIIS:  cpu time      0.8730: real time      0.8795
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2295: real time      1.2382

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) : 0.2502733E-04  (-0.5177144E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0850913 magnetization 

  free energy =  -0.179850173131E+04  energy without entropy=  -0.179850062401E+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      0.6583: real time      0.6679
    FORCOR:  cpu time      0.1027: real time      0.1031
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.50173131 eV

  energy  without entropy=    -1798.50062401  energy(sigma->0) =    -1798.50117766
 
 d Force =-0.3202225E-01[-0.980E-01, 0.340E-01]  d Energy =-0.3174816E-01-0.274E-03
 d Force = 0.2242215E+00[-0.937E-01, 0.542E+00]  d Ewald  = 0.2242899E+00-0.684E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: 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     3.043250    1.069638
  FORCE total and by dimension   18.526679    2.710095
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.501731  see above
  kinetic energy EKIN   =        12.235200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.266531 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
    WAVPRE:  cpu time      0.1849: real time      0.2223
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135910.56 KBytes
  max/ min on nodes  :       6993.97       4308.56

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.7675: real time      8.8762


--------------------------------------- Iteration    587(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.6660: real time      2.6848
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0022: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.7897: real time      2.8094

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.4595417E-01  (-0.2367522E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0833873 magnetization 

  free energy =  -0.179845580217E+04  energy without entropy=  -0.179845542391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    587(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2303: real time      0.2319
  RMM-DIIS:  cpu time      1.0406: real time      1.0478
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4507: real time      1.4604

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1533784E-02  (-0.1959536E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0823954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7068
  0.7068

  free energy =  -0.179845733595E+04  energy without entropy=  -0.179845699548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    587(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      1.1864: real time      1.1948
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5940: real time      1.6048

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3730571E-03  (-0.4127516E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0822618 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7711
  0.7711  0.7711

  free energy =  -0.179845770901E+04  energy without entropy=  -0.179845736705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    587(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2298: real time      0.2314
  RMM-DIIS:  cpu time      0.8953: real time      0.9016
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2536: real time      1.2622

 eigenvalue-minimisations  :  1265
 total energy-change (2. order) : 0.2822523E-04  (-0.5299714E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0822618 magnetization 

  free energy =  -0.179845768078E+04  energy without entropy=  -0.179845733450E+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      0.5809: real time      0.5842
    FORCOR:  cpu time      0.1002: real time      0.1006
    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  =     -1798.45768078 eV

  energy  without entropy=    -1798.45733450  energy(sigma->0) =    -1798.45750764
 
 d Force =-0.4427962E-01[-0.109E+00, 0.201E-01]  d Energy =-0.4405053E-01-0.229E-03
 d Force = 0.3563298E-01[-0.273E+00, 0.345E+00]  d Ewald  = 0.3570687E-01-0.739E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0755


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.322625    1.084024
  FORCE total and by dimension   18.775853    2.703449
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.457681  see above
  kinetic energy EKIN   =        12.191452
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.266229 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.008
    WAVPRE:  cpu time      0.1838: real time      0.2143
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135915.66 KBytes
  max/ min on nodes  :       6994.50       4310.20

    ORTHCH:  cpu time      0.2218: real time      0.2230
     LOOP+:  cpu time      8.4180: real time      8.5078


--------------------------------------- Iteration    588(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8293: real time      2.8487
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9546: real time      2.9748

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.5076008E-01  (-0.2390229E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.0800094 magnetization 

  free energy =  -0.179840694893E+04  energy without entropy=  -0.179840688167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    588(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0823: real time      0.0834
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      1.0206: real time      1.0277
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4521: real time      1.4622

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1678128E-02  (-0.2084429E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.0798858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7214
  0.7214

  free energy =  -0.179840862706E+04  energy without entropy=  -0.179840856214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    588(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2304: real time      0.2333
  RMM-DIIS:  cpu time      1.1963: real time      1.2052
    ORTHCH:  cpu time      0.0578: real time      0.0586
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6084: real time      1.6218

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4355219E-03  (-0.4635533E-03)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.0800892 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7788
  0.7788  0.7788

  free energy =  -0.179840906258E+04  energy without entropy=  -0.179840899703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    588(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      0.8961: real time      0.9026
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2535: real time      1.2622

 eigenvalue-minimisations  :  1265
 total energy-change (2. order) : 0.1785682E-04  (-0.5729490E-04)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.0800892 magnetization 

  free energy =  -0.179840904472E+04  energy without entropy=  -0.179840897836E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5798: real time      0.5833
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1798.40904472 eV

  energy  without entropy=    -1798.40897836  energy(sigma->0) =    -1798.40901154
 
 d Force =-0.4893864E-01[-0.112E+00, 0.137E-01]  d Energy =-0.4863606E-01-0.303E-03
 d Force =-0.9714193E-01[-0.398E+00, 0.203E+00]  d Ewald  =-0.9706667E-01-0.753E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0867


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.601059    1.098621
  FORCE total and by dimension   19.028678    2.662886
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.409045  see above
  kinetic energy EKIN   =        12.143031
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.266013 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.007
    WAVPRE:  cpu time      0.1947: real time      0.2021
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135913.11 KBytes
  max/ min on nodes  :       6993.98       4312.70

    ORTHCH:  cpu time      0.2211: real time      0.2224
     LOOP+:  cpu time      8.6098: real time      8.6892


--------------------------------------- Iteration    589(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7551: real time      2.7740
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8780: real time      2.8977

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.4822384E-01  (-0.2860670E-02)
 number of electron    1199.9999951 magnetization 
 augmentation part      -32.0785149 magnetization 

  free energy =  -0.179836083874E+04  energy without entropy=  -0.179836083167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    589(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0621
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2321: real time      0.2337
  RMM-DIIS:  cpu time      1.0498: real time      1.0570
    ORTHCH:  cpu time      0.0545: real time      0.0553
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0490: real time      0.0492
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4598: real time      1.4714

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1751925E-02  (-0.2039075E-02)
 number of electron    1199.9999951 magnetization 
 augmentation part      -32.0777531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7127
  0.7127

  free energy =  -0.179836259066E+04  energy without entropy=  -0.179836258295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    589(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.2048: real time      1.2134
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0658: real time      0.0661
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6300: real time      1.6409

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4427737E-03  (-0.4559913E-03)
 number of electron    1199.9999951 magnetization 
 augmentation part      -32.0776333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7297
  0.7297  0.7297

  free energy =  -0.179836303343E+04  energy without entropy=  -0.179836302545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    589(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      0.9235: real time      0.9294
    ORTHCH:  cpu time      0.0562: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2797: real time      1.2881

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.1417866E-05  (-0.5502981E-04)
 number of electron    1199.9999951 magnetization 
 augmentation part      -32.0776333 magnetization 

  free energy =  -0.179836303485E+04  energy without entropy=  -0.179836302689E+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      0.5799: real time      0.5831
    FORCOR:  cpu time      0.1011: 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  =     -1798.36303485 eV

  energy  without entropy=    -1798.36302689  energy(sigma->0) =    -1798.36303087
 
 d Force =-0.4630180E-01[-0.108E+00, 0.150E-01]  d Energy =-0.4600987E-01-0.292E-03
 d Force =-0.1763766E+00[-0.470E+00, 0.117E+00]  d Ewald  =-0.1762927E+00-0.839E-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     3.770470    1.111925
  FORCE total and by dimension   19.259108    2.778324
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.363035  see above
  kinetic energy EKIN   =        12.097187
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.265848 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
    WAVPRE:  cpu time      0.1911: real time      0.2031
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135913.55 KBytes
  max/ min on nodes  :       6994.17       4313.85

    ORTHCH:  cpu time      0.2225: real time      0.2238
     LOOP+:  cpu time      8.5844: real time      8.6581


--------------------------------------- Iteration    590(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7579: real time      2.7767
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8826: real time      2.9021

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.3914712E-01  (-0.2436480E-02)
 number of electron    1199.9999944 magnetization 
 augmentation part      -32.0750742 magnetization 

  free energy =  -0.179832388632E+04  energy without entropy=  -0.179832388575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    590(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0612
    SETDIJ:  cpu time      0.0297: real time      0.0298
    EDDIAG:  cpu time      0.2764: real time      0.2780
  RMM-DIIS:  cpu time      1.0120: real time      1.0194
    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      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4876: real time      1.4986

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1577362E-02  (-0.1864775E-02)
 number of electron    1199.9999944 magnetization 
 augmentation part      -32.0752522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7118
  0.7118

  free energy =  -0.179832546368E+04  energy without entropy=  -0.179832546305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    590(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      1.2434: real time      1.2532
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6543: real time      1.6665

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4309853E-03  (-0.4489864E-03)
 number of electron    1199.9999944 magnetization 
 augmentation part      -32.0754618 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7214
  0.7214  0.7214

  free energy =  -0.179832589466E+04  energy without entropy=  -0.179832589400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    590(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      0.8957: real time      0.9044
    ORTHCH:  cpu time      0.0803: real time      0.0806
       DOS:  cpu time      0.0065: real time      0.0065
    --------------------------------------------
      LOOP:  cpu time      1.2810: real time      1.2919

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) : 0.3278401E-05  (-0.5054450E-04)
 number of electron    1199.9999944 magnetization 
 augmentation part      -32.0754618 magnetization 

  free energy =  -0.179832589139E+04  energy without entropy=  -0.179832589071E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0612: real time      0.0615
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6371: real time      0.6407
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1798.32589139 eV

  energy  without entropy=    -1798.32589071  energy(sigma->0) =    -1798.32589105
 
 d Force =-0.3744144E-01[-0.976E-01, 0.227E-01]  d Energy =-0.3714347E-01-0.298E-03
 d Force =-0.2073694E+00[-0.496E+00, 0.809E-01]  d Ewald  =-0.2072771E+00-0.922E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0786


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.817379    1.123258
  FORCE total and by dimension   19.455402    2.856653
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.325891  see above
  kinetic energy EKIN   =        12.060106
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.265786 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   315.489
 mean temperature <T/S>/<1/S>  :   315.489

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.1920: real time      0.2701
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135907.12 KBytes
  max/ min on nodes  :       6993.60       4315.27

    ORTHCH:  cpu time      0.2218: real time      0.2231
     LOOP+:  cpu time      8.7142: real time      8.8564


--------------------------------------- Iteration    591(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.7706: real time      2.7896
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8942: real time      2.9140

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.2539472E-01  (-0.2497136E-02)
 number of electron    1199.9999944 magnetization 
 augmentation part      -32.0732929 magnetization 

  free energy =  -0.179830049994E+04  energy without entropy=  -0.179830049990E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    591(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2312: real time      0.2329
  RMM-DIIS:  cpu time      1.0808: real time      1.0907
    ORTHCH:  cpu time      0.0563: real time      0.0567
       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      1.4933: real time      1.5060

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1454936E-02  (-0.1721201E-02)
 number of electron    1199.9999944 magnetization 
 augmentation part      -32.0728893 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7348
  0.7348

  free energy =  -0.179830195488E+04  energy without entropy=  -0.179830195484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    591(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.2652: real time      1.2739
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0492: real time      0.0495
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6720: real time      1.6832

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4006957E-03  (-0.4127164E-03)
 number of electron    1199.9999944 magnetization 
 augmentation part      -32.0728466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7464
  0.7464  0.7464

  free energy =  -0.179830235558E+04  energy without entropy=  -0.179830235553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    591(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2268: real time      0.2282
  RMM-DIIS:  cpu time      0.8554: real time      0.8622
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2103: real time      1.2194

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) : 0.1601999E-05  (-0.4640689E-04)
 number of electron    1199.9999944 magnetization 
 augmentation part      -32.0728466 magnetization 

  free energy =  -0.179830235398E+04  energy without entropy=  -0.179830235393E+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      0.5806: real time      0.5838
    FORCOR:  cpu time      0.1000: real time      0.1004
    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  =     -1798.30235398 eV

  energy  without entropy=    -1798.30235393  energy(sigma->0) =    -1798.30235395
 
 d Force =-0.2379838E-01[-0.832E-01, 0.356E-01]  d Energy =-0.2353741E-01-0.261E-03
 d Force =-0.1984054E+00[-0.484E+00, 0.874E-01]  d Ewald  =-0.1982995E+00-0.106E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0740: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.736411    1.131912
  FORCE total and by dimension   19.605290    2.893080
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.302354  see above
  kinetic energy EKIN   =        12.036547
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.265807 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1847: real time      0.2127
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135915.27 KBytes
  max/ min on nodes  :       6993.64       4314.80

    ORTHCH:  cpu time      0.2247: real time      0.2260
     LOOP+:  cpu time      8.5993: real time      8.6957


--------------------------------------- Iteration    592(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7041: real time      2.7235
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8280: real time      2.8483

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.8827736E-02  (-0.2584064E-02)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.0700758 magnetization 

  free energy =  -0.179829352784E+04  energy without entropy=  -0.179829352784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    592(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      1.0186: real time      1.0257
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4266: real time      1.4362

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1522042E-02  (-0.1765564E-02)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.0702903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7119
  0.7119

  free energy =  -0.179829504988E+04  energy without entropy=  -0.179829504988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    592(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2266: real time      0.2280
  RMM-DIIS:  cpu time      1.1972: real time      1.2085
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6030: real time      1.6167

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.3742291E-03  (-0.3859828E-03)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.0705229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7522
  0.7522  0.7522

  free energy =  -0.179829542411E+04  energy without entropy=  -0.179829542411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    592(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2254: real time      0.2268
  RMM-DIIS:  cpu time      0.8538: real time      0.8598
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2067: real time      1.2149

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.4696587E-05  (-0.5083183E-04)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.0705229 magnetization 

  free energy =  -0.179829542881E+04  energy without entropy=  -0.179829542881E+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      0.6277: real time      0.6314
    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  =     -1798.29542881 eV

  energy  without entropy=    -1798.29542881  energy(sigma->0) =    -1798.29542881
 
 d Force =-0.7262029E-02[-0.664E-01, 0.519E-01]  d Energy =-0.6925166E-02-0.337E-03
 d Force =-0.1587635E+00[-0.445E+00, 0.127E+00]  d Ewald  =-0.1586630E+00-0.101E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.530278    1.137791
  FORCE total and by dimension   19.707122    2.886292
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.295429  see above
  kinetic energy EKIN   =        12.029402
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.266027 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1892: real time      0.1981
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135921.50 KBytes
  max/ min on nodes  :       6994.44       4318.30

    ORTHCH:  cpu time      0.2216: real time      0.2229
     LOOP+:  cpu time      8.4460: real time      8.5173


--------------------------------------- Iteration    593(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0585
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.7557: real time      2.7740
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8784: real time      2.8976

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.8521998E-02  (-0.1607991E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0677284 magnetization 

  free energy =  -0.179830394611E+04  energy without entropy=  -0.179830394611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    593(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0820
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2241: real time      0.2255
  RMM-DIIS:  cpu time      1.0187: real time      1.0256
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4398: real time      1.4545

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1515087E-02  (-0.1721495E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0676608 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6850
  0.6850

  free energy =  -0.179830546120E+04  energy without entropy=  -0.179830546120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    593(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      1.2156: real time      1.2245
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6227: real time      1.6341

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4349461E-03  (-0.4459935E-03)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0678086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7261
  0.7261  0.7261

  free energy =  -0.179830589614E+04  energy without entropy=  -0.179830589614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    593(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2273: real time      0.2286
  RMM-DIIS:  cpu time      0.8571: real time      0.8633
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2121: real time      1.2205

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.6316084E-05  (-0.4881055E-04)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0678086 magnetization 

  free energy =  -0.179830590246E+04  energy without entropy=  -0.179830590246E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5790: real time      0.5826
    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  =     -1798.30590246 eV

  energy  without entropy=    -1798.30590246  energy(sigma->0) =    -1798.30590246
 
 d Force = 0.1015655E-01[-0.493E-01, 0.696E-01]  d Energy = 0.1047365E-01-0.317E-03
 d Force =-0.9789197E-01[-0.386E+00, 0.191E+00]  d Ewald  =-0.9780320E-01-0.888E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.212200    1.141463
  FORCE total and by dimension   19.770715    2.837559
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.305902  see above
  kinetic energy EKIN   =        12.039575
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.266327 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1938: real time      0.2007
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135929.63 KBytes
  max/ min on nodes  :       6994.23       4318.52

    ORTHCH:  cpu time      0.2246: real time      0.2260
     LOOP+:  cpu time      8.4965: real time      8.5683


--------------------------------------- Iteration    594(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7248: real time      2.7444
       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      2.8465: real time      2.8670

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.2528783E-01  (-0.2501312E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0638989 magnetization 

  free energy =  -0.179833118397E+04  energy without entropy=  -0.179833118397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    594(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2544: real time      0.2558
  RMM-DIIS:  cpu time      1.0561: real time      1.0634
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4910: real time      1.5009

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1626824E-02  (-0.1850668E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0645818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6910
  0.6910

  free energy =  -0.179833281080E+04  energy without entropy=  -0.179833281080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    594(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2261: real time      0.2274
  RMM-DIIS:  cpu time      1.2144: real time      1.2236
    ORTHCH:  cpu time      0.0561: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6198: real time      1.6318

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4341610E-03  (-0.4432913E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0650618 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7776
  0.7776  0.7776

  free energy =  -0.179833324496E+04  energy without entropy=  -0.179833324496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    594(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      0.8707: real time      0.8770
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2273: real time      1.2359

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.1730608E-05  (-0.5214605E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0650618 magnetization 

  free energy =  -0.179833324669E+04  energy without entropy=  -0.179833324669E+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      0.5848: real time      0.5904
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1798.33324669 eV

  energy  without entropy=    -1798.33324669  energy(sigma->0) =    -1798.33324669
 
 d Force = 0.2706425E-01[-0.327E-01, 0.868E-01]  d Energy = 0.2734423E-01-0.280E-03
 d Force =-0.2392982E-01[-0.317E+00, 0.269E+00]  d Ewald  =-0.2386504E-01-0.648E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0889: real time      0.0894


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.123665    1.143272
  FORCE total and by dimension   19.802060    2.746274
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.333247  see above
  kinetic energy EKIN   =        12.066576
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.266671 eV

  maximum distance moved by ions :      0.92E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1891: real time      0.2261
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135941.64 KBytes
  max/ min on nodes  :       6993.02       4318.65

    ORTHCH:  cpu time      0.2415: real time      0.2429
     LOOP+:  cpu time      8.5569: real time      8.6578


--------------------------------------- Iteration    595(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8021: real time      2.8217
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9238: real time      2.9442

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4073373E-01  (-0.2797618E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0613835 magnetization 

  free energy =  -0.179837397869E+04  energy without entropy=  -0.179837397869E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    595(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0903: real time      0.0909
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2254: real time      0.2269
  RMM-DIIS:  cpu time      1.0170: real time      1.0243
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4524: real time      1.4622

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1586455E-02  (-0.1754134E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0617525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6818
  0.6818

  free energy =  -0.179837556514E+04  energy without entropy=  -0.179837556514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    595(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.2061: real time      1.2152
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6138: real time      1.6255

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3953226E-03  (-0.3988433E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0620852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7760
  0.7760  0.7760

  free energy =  -0.179837596047E+04  energy without entropy=  -0.179837596047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    595(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      0.8698: real time      0.8760
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2248: real time      1.2332

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) :-0.1446434E-04  (-0.5154933E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0620852 magnetization 

  free energy =  -0.179837597493E+04  energy without entropy=  -0.179837597493E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0496
    FORLOC:  cpu time      0.0386: real time      0.0388
    FORNL :  cpu time      0.5814: real time      0.5847
    FORCOR:  cpu time      0.1017: real time      0.1056
    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  =     -1798.37597493 eV

  energy  without entropy=    -1798.37597493  energy(sigma->0) =    -1798.37597493
 
 d Force = 0.4244129E-01[-0.180E-01, 0.103E+00]  d Energy = 0.4272824E-01-0.287E-03
 d Force = 0.5655039E-01[-0.242E+00, 0.355E+00]  d Ewald  = 0.5658519E-01-0.348E-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     3.356125    1.143733
  FORCE total and by dimension   19.810042    2.623230
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.375975  see above
  kinetic energy EKIN   =        12.108903
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.267072 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1844: real time      0.2172
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135945.51 KBytes
  max/ min on nodes  :       6989.71       4320.66

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.5495: real time      8.6472


--------------------------------------- Iteration    596(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7266: real time      2.7451
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8492: real time      2.8686

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.5376458E-01  (-0.2289845E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0581841 magnetization 

  free energy =  -0.179842972504E+04  energy without entropy=  -0.179842972504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    596(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0616
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2705: real time      0.2723
  RMM-DIIS:  cpu time      1.0723: real time      1.0797
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5228: real time      1.5339

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1565250E-02  (-0.1710034E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0589653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6440
  0.6440

  free energy =  -0.179843129029E+04  energy without entropy=  -0.179843129029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    596(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2272: real time      0.2288
  RMM-DIIS:  cpu time      1.2134: real time      1.2219
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6210: real time      1.6321

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4063448E-03  (-0.4128343E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0594839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7163
  0.7163  0.7163

  free energy =  -0.179843169664E+04  energy without entropy=  -0.179843169664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    596(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2896: real time      0.2912
  RMM-DIIS:  cpu time      0.8454: real time      0.8516
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2631: real time      1.2719

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.1163111E-04  (-0.4806225E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0594839 magnetization 

  free energy =  -0.179843170827E+04  energy without entropy=  -0.179843170827E+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      0.5777: real time      0.5811
    FORCOR:  cpu time      0.1000: real time      0.1004
    FORHAR:  cpu time      0.0492: 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  =     -1798.43170827 eV

  energy  without entropy=    -1798.43170827  energy(sigma->0) =    -1798.43170827
 
 d Force = 0.5544473E-01[-0.579E-02, 0.117E+00]  d Energy = 0.5573334E-01-0.289E-03
 d Force = 0.1395702E+00[-0.166E+00, 0.445E+00]  d Ewald  = 0.1395693E+00 0.890E-06


--------------------------------------------------------------------------------------------------------


    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     3.534664    1.143273
  FORCE total and by dimension   19.802076    2.731982
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.431708  see above
  kinetic energy EKIN   =        12.164206
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.267503 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1939: real time      0.2006
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135947.96 KBytes
  max/ min on nodes  :       6989.50       4321.09

    ORTHCH:  cpu time      0.2219: real time      0.2232
     LOOP+:  cpu time      8.5919: real time      8.6592


--------------------------------------- Iteration    597(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8671: real time      2.8874
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9903: real time      3.0114

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.6395159E-01  (-0.2231373E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0553296 magnetization 

  free energy =  -0.179849564823E+04  energy without entropy=  -0.179849564823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    597(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0616
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      1.0218: real time      1.0295
    ORTHCH:  cpu time      0.0935: real time      0.0942
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0596: real time      0.0598
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4783: real time      1.4897

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1734721E-02  (-0.1862000E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0562653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6335
  0.6335

  free energy =  -0.179849738295E+04  energy without entropy=  -0.179849738295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    597(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2264: real time      0.2280
  RMM-DIIS:  cpu time      1.2215: real time      1.2315
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6263: real time      1.6391

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.5023860E-03  (-0.5082908E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0568332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7267
  0.7267  0.7267

  free energy =  -0.179849788534E+04  energy without entropy=  -0.179849788534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    597(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2414: real time      0.2443
  RMM-DIIS:  cpu time      0.9174: real time      0.9244
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2867: real time      1.2975

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.1799945E-04  (-0.5118281E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0568332 magnetization 

  free energy =  -0.179849790334E+04  energy without entropy=  -0.179849790334E+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      0.5811: real time      0.5847
    FORCOR:  cpu time      0.1010: real time      0.1022
    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  =     -1798.49790334 eV

  energy  without entropy=    -1798.49790334  energy(sigma->0) =    -1798.49790334
 
 d Force = 0.6587967E-01[ 0.400E-02, 0.128E+00]  d Energy = 0.6619507E-01-0.315E-03
 d Force = 0.2226862E+00[-0.897E-01, 0.535E+00]  d Ewald  = 0.2226511E+00 0.351E-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     3.659278    1.142632
  FORCE total and by dimension   19.790961    2.830429
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.497903  see above
  kinetic energy EKIN   =        12.229940
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.267963 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1831: real time      0.2341
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135952.27 KBytes
  max/ min on nodes  :       6987.55       4320.55

    ORTHCH:  cpu time      0.2208: real time      0.2221
     LOOP+:  cpu time      8.7144: real time      8.8330


--------------------------------------- Iteration    598(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7027: real time      2.7208
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8261: real time      2.8450

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.7225198E-01  (-0.2913263E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0525596 magnetization 

  free energy =  -0.179857013731E+04  energy without entropy=  -0.179857013731E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    598(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      1.0781: real time      1.0861
    ORTHCH:  cpu time      0.0579: real time      0.0583
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4870: real time      1.4978

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1691744E-02  (-0.1826388E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0535300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6617
  0.6617

  free energy =  -0.179857182906E+04  energy without entropy=  -0.179857182906E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    598(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2843: real time      0.2861
  RMM-DIIS:  cpu time      1.2210: real time      1.2294
    ORTHCH:  cpu time      0.0560: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6850: real time      1.6963

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4325867E-03  (-0.4361149E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0541506 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7391
  0.7391  0.7391

  free energy =  -0.179857226164E+04  energy without entropy=  -0.179857226164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    598(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2258: real time      0.2278
  RMM-DIIS:  cpu time      0.8569: real time      0.8630
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2111: real time      1.2200

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.1903268E-04  (-0.5277621E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0541506 magnetization 

  free energy =  -0.179857228068E+04  energy without entropy=  -0.179857228068E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0498
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5757: real time      0.5791
    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  =     -1798.57228068 eV

  energy  without entropy=    -1798.57228068  energy(sigma->0) =    -1798.57228068
 
 d Force = 0.7408931E-01[ 0.118E-01, 0.136E+00]  d Energy = 0.7437734E-01-0.288E-03
 d Force = 0.3051529E+00[-0.140E-01, 0.624E+00]  d Ewald  = 0.3050843E+00 0.685E-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     3.710112    1.141675
  FORCE total and by dimension   19.774385    2.879012
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.572281  see above
  kinetic energy EKIN   =        12.303885
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.268396 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1919: real time      0.1978
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135949.74 KBytes
  max/ min on nodes  :       6986.61       4318.13

    ORTHCH:  cpu time      0.2217: real time      0.2230
     LOOP+:  cpu time      8.5417: real time      8.6094


--------------------------------------- Iteration    599(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.6741: real time      2.6932
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.7963: real time      2.8161

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.7868858E-01  (-0.2362505E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0502942 magnetization 

  free energy =  -0.179865095022E+04  energy without entropy=  -0.179865095022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    599(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2261: real time      0.2276
  RMM-DIIS:  cpu time      1.0173: real time      1.0245
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4236: real time      1.4332

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1515010E-02  (-0.1599253E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0510970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6410
  0.6410

  free energy =  -0.179865246523E+04  energy without entropy=  -0.179865246523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    599(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2261: real time      0.2277
  RMM-DIIS:  cpu time      1.2078: real time      1.2163
    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      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6142: real time      1.6253

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3652019E-03  (-0.3673593E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0516134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6735
  0.6735  0.6735

  free energy =  -0.179865283043E+04  energy without entropy=  -0.179865283043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    599(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0104: real time      0.0104
    EDDIAG:  cpu time      0.2258: real time      0.2272
  RMM-DIIS:  cpu time      0.8497: real time      0.8558
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2033: real time      1.2117

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.2445249E-04  (-0.4450363E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0516134 magnetization 

  free energy =  -0.179865285489E+04  energy without entropy=  -0.179865285489E+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      0.5777: real time      0.5817
    FORCOR:  cpu time      0.1011: real time      0.1014
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.65285489 eV

  energy  without entropy=    -1798.65285489  energy(sigma->0) =    -1798.65285489
 
 d Force = 0.8036602E-01[ 0.177E-01, 0.143E+00]  d Energy = 0.8057421E-01-0.208E-03
 d Force = 0.3870164E+00[ 0.613E-01, 0.713E+00]  d Ewald  = 0.3869217E+00 0.947E-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     3.690241    1.140441
  FORCE total and by dimension   19.753023    2.879750
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.652855  see above
  kinetic energy EKIN   =        12.384111
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.268744 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1853: real time      0.2299
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135943.13 KBytes
  max/ min on nodes  :       6985.93       4317.73

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.3677: real time      8.4735


--------------------------------------- Iteration    600(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      3.4354: real time      3.4593
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.5598: real time      3.5845

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.8289365E-01  (-0.2205889E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0477671 magnetization 

  free energy =  -0.179873572408E+04  energy without entropy=  -0.179873572408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    600(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0833
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2286: real time      0.2299
  RMM-DIIS:  cpu time      1.0237: real time      1.0313
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0491: real time      0.0493
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4496: real time      1.4642

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1670195E-02  (-0.1770320E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0487455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6180
  0.6180

  free energy =  -0.179873739428E+04  energy without entropy=  -0.179873739428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    600(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2280: real time      0.2297
  RMM-DIIS:  cpu time      1.2244: real time      1.2339
    ORTHCH:  cpu time      0.0709: real time      0.0713
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6479: real time      1.6601

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4367221E-03  (-0.4423632E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0493437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6362
  0.6362  0.6362

  free energy =  -0.179873783100E+04  energy without entropy=  -0.179873783100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    600(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      0.8718: real time      0.8784
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2297: real time      1.2385

 eigenvalue-minimisations  :  1201
 total energy-change (2. order) :-0.2217430E-04  (-0.4728962E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0493437 magnetization 

  free energy =  -0.179873785317E+04  energy without entropy=  -0.179873785317E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0496
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5780: real time      0.5835
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.73785317 eV

  energy  without entropy=    -1798.73785317  energy(sigma->0) =    -1798.73785317
 
 d Force = 0.8472196E-01[ 0.216E-01, 0.148E+00]  d Energy = 0.8499829E-01-0.276E-03
 d Force = 0.4685785E+00[ 0.137E+00, 0.800E+00]  d Ewald  = 0.4684876E+00 0.909E-04


--------------------------------------------------------------------------------------------------------


    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     3.596690    1.138923
  FORCE total and by dimension   19.726728    2.831095
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.737853  see above
  kinetic energy EKIN   =        12.468692
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.269161 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   315.227
 mean temperature <T/S>/<1/S>  :   315.227

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1917: real time      1.1410
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135943.19 KBytes
  max/ min on nodes  :       6983.55       4317.69

    ORTHCH:  cpu time      0.2226: real time      0.2240
     LOOP+:  cpu time      9.2227: real time     10.2439


--------------------------------------- Iteration    601(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7645: real time      2.7835
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8889: real time      2.9087

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.8515544E-01  (-0.2958400E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0455067 magnetization 

  free energy =  -0.179882298644E+04  energy without entropy=  -0.179882298644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    601(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2290: real time      0.2306
  RMM-DIIS:  cpu time      1.0258: real time      1.0329
    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      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4352: real time      1.4450

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1833892E-02  (-0.1956370E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0466527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6227
  0.6227

  free energy =  -0.179882482033E+04  energy without entropy=  -0.179882482033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    601(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2307: real time      0.2323
  RMM-DIIS:  cpu time      1.2138: real time      1.2230
    ORTHCH:  cpu time      0.0557: real time      0.0560
       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      1.6237: real time      1.6355

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4706389E-03  (-0.4734226E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0472146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7280
  0.7280  0.7280

  free energy =  -0.179882529097E+04  energy without entropy=  -0.179882529097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    601(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0896: real time      0.0910
    SETDIJ:  cpu time      0.0146: real time      0.0147
    EDDIAG:  cpu time      0.2436: real time      0.2454
  RMM-DIIS:  cpu time      0.8752: real time      0.8834
    ORTHCH:  cpu time      0.0870: real time      0.0875
       DOS:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      1.3131: real time      1.3251

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.2490444E-04  (-0.5591320E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0472146 magnetization 

  free energy =  -0.179882531588E+04  energy without entropy=  -0.179882531587E+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      0.5924: real time      0.5959
    FORCOR:  cpu time      0.1006: real time      0.1010
    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  =     -1798.82531588 eV

  energy  without entropy=    -1798.82531587  energy(sigma->0) =    -1798.82531588
 
 d Force = 0.8715993E-01[ 0.237E-01, 0.151E+00]  d Energy = 0.8746270E-01-0.303E-03
 d Force = 0.5495494E+00[ 0.212E+00, 0.887E+00]  d Ewald  = 0.5494650E+00 0.844E-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     3.436023    1.137067
  FORCE total and by dimension   19.694583    2.737563
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.825316  see above
  kinetic energy EKIN   =        12.555708
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.269608 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1852: real time      0.2389
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135947.63 KBytes
  max/ min on nodes  :       6982.43       4318.70

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      8.6042: real time      8.7221


--------------------------------------- Iteration    602(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.8167: real time      2.8367
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9376: real time      2.9585

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.8589493E-01  (-0.2946989E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0436076 magnetization 

  free energy =  -0.179891118591E+04  energy without entropy=  -0.179891118591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    602(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0854: real time      0.0859
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2239: real time      0.2253
  RMM-DIIS:  cpu time      1.0148: real time      1.0223
    ORTHCH:  cpu time      0.0547: real time      0.0550
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4431: real time      1.4531

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1709390E-02  (-0.1854560E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0447245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6337
  0.6337

  free energy =  -0.179891289530E+04  energy without entropy=  -0.179891289530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    602(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2258: real time      0.2272
  RMM-DIIS:  cpu time      1.2058: real time      1.2162
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6112: real time      1.6240

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4254148E-03  (-0.4299493E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0453721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7480
  0.7480  0.7480

  free energy =  -0.179891332071E+04  energy without entropy=  -0.179891332071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    602(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2255: real time      0.2269
  RMM-DIIS:  cpu time      0.8624: real time      0.8687
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2157: real time      1.2242

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.1626014E-04  (-0.5255711E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0453721 magnetization 

  free energy =  -0.179891333697E+04  energy without entropy=  -0.179891333697E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5760: real time      0.5795
    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  =     -1798.91333697 eV

  energy  without entropy=    -1798.91333697  energy(sigma->0) =    -1798.91333697
 
 d Force = 0.8769103E-01[ 0.238E-01, 0.152E+00]  d Energy = 0.8802110E-01-0.330E-03
 d Force = 0.6293137E+00[ 0.287E+00, 0.972E+00]  d Ewald  = 0.6292504E+00 0.633E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0906


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.216518    1.135043
  FORCE total and by dimension   19.659528    2.603384
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.913337  see above
  kinetic energy EKIN   =        12.643251
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.270086 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1852: real time      0.2141
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135925.31 KBytes
  max/ min on nodes  :       6980.40       4317.27

    ORTHCH:  cpu time      0.2220: real time      0.2234
     LOOP+:  cpu time      8.5358: real time      8.6387


--------------------------------------- Iteration    603(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7868: real time      2.8072
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9109: real time      2.9321

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.8424070E-01  (-0.2999014E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0422820 magnetization 

  free energy =  -0.179899756141E+04  energy without entropy=  -0.179899756141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    603(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0610
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2468: real time      0.2483
  RMM-DIIS:  cpu time      1.0512: real time      1.0583
    ORTHCH:  cpu time      0.0748: real time      0.0752
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4962: real time      1.5069

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1704465E-02  (-0.1818050E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0432413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6201
  0.6201

  free energy =  -0.179899926587E+04  energy without entropy=  -0.179899926587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    603(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0585
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.2077: real time      1.2162
    ORTHCH:  cpu time      0.0564: real time      0.0567
       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      1.6145: real time      1.6254

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4204576E-03  (-0.4231588E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0438188 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7216
  0.7216  0.7216

  free energy =  -0.179899968633E+04  energy without entropy=  -0.179899968633E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    603(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      0.8602: real time      0.8663
    ORTHCH:  cpu time      0.0547: real time      0.0549
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2180: real time      1.2264

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.2449068E-04  (-0.5142373E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0438188 magnetization 

  free energy =  -0.179899971082E+04  energy without entropy=  -0.179899971082E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0501
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5786: real time      0.5819
    FORCOR:  cpu time      0.1004: 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  =     -1798.99971082 eV

  energy  without entropy=    -1798.99971082  energy(sigma->0) =    -1798.99971082
 
 d Force = 0.8606969E-01[ 0.216E-01, 0.150E+00]  d Energy = 0.8637385E-01-0.304E-03
 d Force = 0.7066193E+00[ 0.359E+00, 0.105E+01]  d Ewald  = 0.7065867E+00 0.326E-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     3.191834    1.132705
  FORCE total and by dimension   19.619026    2.580173
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.999711  see above
  kinetic energy EKIN   =        12.729166
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.270545 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1840: real time      0.2245
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135926.75 KBytes
  max/ min on nodes  :       6979.93       4317.09

    ORTHCH:  cpu time      0.2219: real time      0.2231
     LOOP+:  cpu time      8.5661: real time      8.6680


--------------------------------------- Iteration    604(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8231: real time      2.8427
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9459: real time      2.9664

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.8014113E-01  (-0.2953737E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0408524 magnetization 

  free energy =  -0.179907982746E+04  energy without entropy=  -0.179907982746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    604(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0612
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2301: real time      0.2317
  RMM-DIIS:  cpu time      1.0340: real time      1.0413
    ORTHCH:  cpu time      0.0807: real time      0.0816
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4691: real time      1.4806

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1802903E-02  (-0.1922768E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0419251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6423
  0.6423

  free energy =  -0.179908163036E+04  energy without entropy=  -0.179908163036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    604(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0726: real time      0.0731
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2617: real time      0.2632
  RMM-DIIS:  cpu time      1.2958: real time      1.3049
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7511: real time      1.7626

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4564664E-03  (-0.4576188E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0425747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7206
  0.7206  0.7206

  free energy =  -0.179908208683E+04  energy without entropy=  -0.179908208683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    604(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2253: real time      0.2267
  RMM-DIIS:  cpu time      0.8619: real time      0.8684
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2146: real time      1.2233

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.2753282E-04  (-0.5473871E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0425747 magnetization 

  free energy =  -0.179908211436E+04  energy without entropy=  -0.179908211436E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0504
    FORLOC:  cpu time      0.0389: real time      0.0391
    FORNL :  cpu time      0.5772: real time      0.5808
    FORCOR:  cpu time      0.1006: real time      0.1010
    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  =     -1799.08211436 eV

  energy  without entropy=    -1799.08211436  energy(sigma->0) =    -1799.08211436
 
 d Force = 0.8211090E-01[ 0.172E-01, 0.147E+00]  d Energy = 0.8240354E-01-0.293E-03
 d Force = 0.7798068E+00[ 0.427E+00, 0.113E+01]  d Ewald  = 0.7798129E+00-0.615E-05


--------------------------------------------------------------------------------------------------------


    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     3.172172    1.130396
  FORCE total and by dimension   19.579032    2.618209
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.082114  see above
  kinetic energy EKIN   =        12.811126
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.270989 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1907: real time      0.2037
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135935.02 KBytes
  max/ min on nodes  :       6978.74       4317.35

    ORTHCH:  cpu time      0.2227: real time      0.2241
     LOOP+:  cpu time      8.7150: real time      8.7896


--------------------------------------- Iteration    605(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.9173: real time      2.9371
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0415: real time      3.0622

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.7357154E-01  (-0.2687926E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0396068 magnetization 

  free energy =  -0.179915565837E+04  energy without entropy=  -0.179915565837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    605(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2317: real time      0.2333
  RMM-DIIS:  cpu time      1.0165: real time      1.0242
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4275: real time      1.4377

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1987566E-02  (-0.2084459E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0408814 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6499
  0.6499

  free energy =  -0.179915764594E+04  energy without entropy=  -0.179915764594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    605(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2348: real time      0.2362
  RMM-DIIS:  cpu time      1.2372: real time      1.2456
    ORTHCH:  cpu time      0.0678: real time      0.0681
       DOS:  cpu time      0.0046: real time      0.0047
    CHARGE:  cpu time      0.0718: real time      0.0776
    MIXING:  cpu time      0.0044: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      1.6905: real time      1.7072

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.5392030E-03  (-0.5384218E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0416574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6845
  0.6845  0.6845

  free energy =  -0.179915818514E+04  energy without entropy=  -0.179915818514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    605(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0669
    SETDIJ:  cpu time      0.0129: real time      0.0131
    EDDIAG:  cpu time      0.3601: real time      0.3620
  RMM-DIIS:  cpu time      0.8901: real time      0.8969
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3860: real time      1.3961

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.3732679E-04  (-0.5801999E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0416574 magnetization 

  free energy =  -0.179915822247E+04  energy without entropy=  -0.179915822247E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0502
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5802: real time      0.5835
    FORCOR:  cpu time      0.0994: real time      0.1043
    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  =     -1799.15822247 eV

  energy  without entropy=    -1799.15822247  energy(sigma->0) =    -1799.15822247
 
 d Force = 0.7579007E-01[ 0.102E-01, 0.141E+00]  d Energy = 0.7610811E-01-0.318E-03
 d Force = 0.8472005E+00[ 0.491E+00, 0.120E+01]  d Ewald  = 0.8472477E+00-0.472E-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     3.146440    1.128271
  FORCE total and by dimension   19.542220    2.924807
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.158222  see above
  kinetic energy EKIN   =        12.886773
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.271450 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1845: real time      0.2222
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135930.55 KBytes
  max/ min on nodes  :       6979.39       4316.20

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time      8.8748: real time      8.9846


--------------------------------------- Iteration    606(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8132: real time      2.8334
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9360: real time      2.9569

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.6500411E-01  (-0.3122648E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0395197 magnetization 

  free energy =  -0.179922318925E+04  energy without entropy=  -0.179922318925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    606(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      1.0163: real time      1.0236
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4231: real time      1.4329

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2045086E-02  (-0.2134561E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0405483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6358
  0.6358

  free energy =  -0.179922523433E+04  energy without entropy=  -0.179922523433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    606(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0116
    EDDIAG:  cpu time      0.2857: real time      0.2873
  RMM-DIIS:  cpu time      1.2602: real time      1.2695
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0489: real time      0.0491
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7245: real time      1.7373

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.5433922E-03  (-0.5432301E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0410829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6499
  0.6499  0.6499

  free energy =  -0.179922577773E+04  energy without entropy=  -0.179922577773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    606(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2257: real time      0.2270
  RMM-DIIS:  cpu time      0.8701: real time      0.8760
    ORTHCH:  cpu time      0.0557: real time      0.0559
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2238: real time      1.2319

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.3685556E-04  (-0.5735393E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0410829 magnetization 

  free energy =  -0.179922581458E+04  energy without entropy=  -0.179922581458E+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      0.6213: real time      0.6250
    FORCOR:  cpu time      0.1009: real time      0.1012
    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  =     -1799.22581458 eV

  energy  without entropy=    -1799.22581458  energy(sigma->0) =    -1799.22581458
 
 d Force = 0.6721123E-01[ 0.114E-02, 0.133E+00]  d Energy = 0.6759212E-01-0.381E-03
 d Force = 0.9073255E+00[ 0.547E+00, 0.127E+01]  d Ewald  = 0.9073980E+00-0.725E-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     3.357546    1.126542
  FORCE total and by dimension   19.512274    3.303124
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.225815  see above
  kinetic energy EKIN   =        12.953862
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.271952 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1925: real time      0.1986
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135925.47 KBytes
  max/ min on nodes  :       6979.71       4315.55

    ORTHCH:  cpu time      0.2222: real time      0.2235
     LOOP+:  cpu time      8.6874: real time      8.7607


--------------------------------------- Iteration    607(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7306: real time      2.7494
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8536: real time      2.8733

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.5441960E-01  (-0.3642981E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0398368 magnetization 

  free energy =  -0.179928019733E+04  energy without entropy=  -0.179928019733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    607(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0856
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      1.0975: real time      1.1126
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5259: real time      1.5495

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2026122E-02  (-0.2120687E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0406557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6235
  0.6235

  free energy =  -0.179928222345E+04  energy without entropy=  -0.179928222345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    607(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2330: real time      0.2344
  RMM-DIIS:  cpu time      1.1974: real time      1.2060
    ORTHCH:  cpu time      0.0555: 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      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6095: real time      1.6226

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4870270E-03  (-0.4846003E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0410609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6815
  0.6815  0.6815

  free energy =  -0.179928271048E+04  energy without entropy=  -0.179928271048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    607(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2325: real time      0.2346
  RMM-DIIS:  cpu time      0.8712: real time      0.8776
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2308: real time      1.2400

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.3912713E-04  (-0.6004092E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0410609 magnetization 

  free energy =  -0.179928274960E+04  energy without entropy=  -0.179928274960E+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      0.5790: real time      0.5825
    FORCOR:  cpu time      0.1019: real time      0.1024
    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  =     -1799.28274960 eV

  energy  without entropy=    -1799.28274960  energy(sigma->0) =    -1799.28274960
 
 d Force = 0.5656056E-01[-0.101E-01, 0.123E+00]  d Energy = 0.5693502E-01-0.374E-03
 d Force = 0.9593148E+00[ 0.597E+00, 0.132E+01]  d Ewald  = 0.9594156E+00-0.101E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0802: 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     3.726054    1.125644
  FORCE total and by dimension   19.496729    3.672004
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.282750  see above
  kinetic energy EKIN   =        13.010337
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.272413 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1928: real time      0.1997
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135921.49 KBytes
  max/ min on nodes  :       6981.77       4316.24

    ORTHCH:  cpu time      0.2604: real time      0.2619
     LOOP+:  cpu time      8.6003: real time      8.6830


--------------------------------------- Iteration    608(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7622: real time      2.7814
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8854: real time      2.9054

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.4164647E-01  (-0.2647292E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0404324 magnetization 

  free energy =  -0.179932435695E+04  energy without entropy=  -0.179932435695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    608(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2961: real time      0.2977
  RMM-DIIS:  cpu time      1.4595: real time      1.4679
    ORTHCH:  cpu time      0.0914: real time      0.0924
       DOS:  cpu time      0.0048: real time      0.0049
    CHARGE:  cpu time      0.0581: real time      0.0583
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9833: real time      1.9950

 eigenvalue-minimisations  :  1531
 total energy-change (2. order) :-0.2265660E-02  (-0.2378370E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0410785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5850
  0.5850

  free energy =  -0.179932662261E+04  energy without entropy=  -0.179932662261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    608(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0761
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2221: real time      0.2234
  RMM-DIIS:  cpu time      1.2818: real time      1.2907
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6977: real time      1.7091

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.6094810E-03  (-0.6151852E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0413889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6859
  0.6859  0.6859

  free energy =  -0.179932723209E+04  energy without entropy=  -0.179932723209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    608(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2260: real time      0.2274
  RMM-DIIS:  cpu time      0.8854: real time      0.8924
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2391: real time      1.2482

 eigenvalue-minimisations  :  1267
 total energy-change (2. order) :-0.3525496E-04  (-0.6143838E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0413889 magnetization 

  free energy =  -0.179932726735E+04  energy without entropy=  -0.179932726735E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5720: real time      0.5810
    FORCOR:  cpu time      0.1003: real time      0.1006
    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  =     -1799.32726735 eV

  energy  without entropy=    -1799.32726735  energy(sigma->0) =    -1799.32726735
 
 d Force = 0.4414776E-01[-0.230E-01, 0.111E+00]  d Energy = 0.4451774E-01-0.370E-03
 d Force = 0.1003565E+01[ 0.640E+00, 0.137E+01]  d Ewald  = 0.1003682E+01-0.117E-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     4.055926    1.125403
  FORCE total and by dimension   19.492560    4.002829
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.327267  see above
  kinetic energy EKIN   =        13.054440
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.272827 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1844: real time      0.2254
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135921.86 KBytes
  max/ min on nodes  :       6979.30       4316.62

    ORTHCH:  cpu time      0.2222: real time      0.2235
     LOOP+:  cpu time      9.1279: real time      9.2368


--------------------------------------- Iteration    609(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.7784: real time      2.7979
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.9023: real time      2.9227

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.2847112E-01  (-0.3400844E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0409889 magnetization 

  free energy =  -0.179935570321E+04  energy without entropy=  -0.179935570321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    609(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1010: real time      0.1016
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2251: real time      0.2264
  RMM-DIIS:  cpu time      1.0196: real time      1.0268
    ORTHCH:  cpu time      0.0553: real time      0.0555
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0506: real time      0.0511
    MIXING:  cpu time      0.0011: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4671: real time      1.4777

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2120706E-02  (-0.2233885E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0416821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6112
  0.6112

  free energy =  -0.179935782392E+04  energy without entropy=  -0.179935782392E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    609(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      1.2170: real time      1.2257
    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      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6254: real time      1.6366

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.5680138E-03  (-0.5671857E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0421523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7207
  0.7207  0.7207

  free energy =  -0.179935839193E+04  energy without entropy=  -0.179935839193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    609(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2289: real time      0.2302
  RMM-DIIS:  cpu time      0.8773: real time      0.8834
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2341: real time      1.2423

 eigenvalue-minimisations  :  1261
 total energy-change (2. order) :-0.3369607E-04  (-0.6131914E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0421523 magnetization 

  free energy =  -0.179935842563E+04  energy without entropy=  -0.179935842563E+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      0.6134: real time      0.6170
    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  =     -1799.35842563 eV

  energy  without entropy=    -1799.35842563  energy(sigma->0) =    -1799.35842563
 
 d Force = 0.3072289E-01[-0.366E-01, 0.981E-01]  d Energy = 0.3115828E-01-0.435E-03
 d Force = 0.1041015E+01[ 0.677E+00, 0.141E+01]  d Ewald  = 0.1041141E+01-0.126E-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     4.345631    1.126001
  FORCE total and by dimension   19.502904    4.293556
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.358426  see above
  kinetic energy EKIN   =        13.085169
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.273257 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1938: real time      0.2016
    FEWALD:  cpu time      0.0074: real time      0.0079

 real space projection operators:
  total allocation   :     135936.02 KBytes
  max/ min on nodes  :       6982.38       4317.87

    ORTHCH:  cpu time      0.2219: real time      0.2235
     LOOP+:  cpu time      8.6017: real time      8.6716


--------------------------------------- Iteration    610(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8513: real time      2.8705
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9748: real time      2.9948

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1493612E-01  (-0.3843679E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0424618 magnetization 

  free energy =  -0.179937332806E+04  energy without entropy=  -0.179937332806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    610(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0618
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2321: real time      0.2335
  RMM-DIIS:  cpu time      1.0140: real time      1.0207
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4268: real time      1.4370

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2086652E-02  (-0.2185233E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0429523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6245
  0.6245

  free energy =  -0.179937541471E+04  energy without entropy=  -0.179937541471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    610(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      1.2083: real time      1.2166
    ORTHCH:  cpu time      0.0581: real time      0.0586
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6180: real time      1.6290

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4947541E-03  (-0.4922822E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0432312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7133
  0.7133  0.7133

  free energy =  -0.179937590946E+04  energy without entropy=  -0.179937590946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    610(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      0.8916: real time      0.8982
    ORTHCH:  cpu time      0.0687: real time      0.0692
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2598: real time      1.2688

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) :-0.4122088E-04  (-0.6439086E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0432312 magnetization 

  free energy =  -0.179937595068E+04  energy without entropy=  -0.179937595068E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0515
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5755: real time      0.5796
    FORCOR:  cpu time      0.1036: real time      0.1041
    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  =     -1799.37595068 eV

  energy  without entropy=    -1799.37595068  energy(sigma->0) =    -1799.37595068
 
 d Force = 0.1718271E-01[-0.501E-01, 0.845E-01]  d Energy = 0.1752505E-01-0.342E-03
 d Force = 0.1073754E+01[ 0.711E+00, 0.144E+01]  d Ewald  = 0.1073868E+01-0.113E-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     4.580429    1.127140
  FORCE total and by dimension   19.522630    4.529498
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.375951  see above
  kinetic energy EKIN   =        13.102407
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.273544 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   333.339
 mean temperature <T/S>/<1/S>  :   333.339

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1929: real time      0.2508
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135940.54 KBytes
  max/ min on nodes  :       6982.50       4318.82

    ORTHCH:  cpu time      0.2235: real time      0.2247
     LOOP+:  cpu time      8.6181: real time      8.7375


--------------------------------------- Iteration    611(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.9354: real time      2.9634
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0568: real time      3.0857

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.2402886E-02  (-0.3070682E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0445299 magnetization 

  free energy =  -0.179937831235E+04  energy without entropy=  -0.179937831235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    611(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2676: real time      0.2693
  RMM-DIIS:  cpu time      1.0176: real time      1.0248
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4643: real time      1.4751

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1889781E-02  (-0.1973096E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0447817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6162
  0.6162

  free energy =  -0.179938020213E+04  energy without entropy=  -0.179938020213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    611(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      1.2033: real time      1.2119
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6085: real time      1.6195

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4609174E-03  (-0.4601267E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0448374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6444
  0.6444  0.6444

  free energy =  -0.179938066305E+04  energy without entropy=  -0.179938066305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    611(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2278: real time      0.2295
  RMM-DIIS:  cpu time      0.8600: real time      0.8661
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2156: real time      1.2241

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.3602389E-04  (-0.5393510E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0448374 magnetization 

  free energy =  -0.179938069907E+04  energy without entropy=  -0.179938069907E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0502
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5786: real time      0.5819
    FORCOR:  cpu time      0.1383: real time      0.1407
    FORHAR:  cpu time      0.0516: 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  =     -1799.38069907 eV

  energy  without entropy=    -1799.38069907  energy(sigma->0) =    -1799.38069907
 
 d Force = 0.4387652E-02[-0.626E-01, 0.714E-01]  d Energy = 0.4748388E-02-0.361E-03
 d Force = 0.1104125E+01[ 0.744E+00, 0.146E+01]  d Ewald  = 0.1104235E+01-0.109E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: 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     4.752937    1.128927
  FORCE total and by dimension   19.553585    4.703295
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.380699  see above
  kinetic energy EKIN   =        13.106899
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.273800 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1843: real time      0.2078
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135941.04 KBytes
  max/ min on nodes  :       6981.92       4321.12

    ORTHCH:  cpu time      0.2241: real time      0.2253
     LOOP+:  cpu time      8.7153: real time      8.8160


--------------------------------------- Iteration    612(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8214: real time      2.8413
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9458: real time      2.9666

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.9371491E-02  (-0.3534693E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0464083 magnetization 

  free energy =  -0.179937129156E+04  energy without entropy=  -0.179937129156E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    612(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.0213: real time      1.0280
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4320: real time      1.4411

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.2305325E-02  (-0.2399828E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0466957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6221
  0.6221

  free energy =  -0.179937359688E+04  energy without entropy=  -0.179937359688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    612(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2266: real time      0.2279
  RMM-DIIS:  cpu time      1.2073: real time      1.2169
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6136: real time      1.6256

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.6006123E-03  (-0.5991909E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0467533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6600
  0.6600  0.6600

  free energy =  -0.179937419749E+04  energy without entropy=  -0.179937419749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    612(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2271: real time      0.2286
  RMM-DIIS:  cpu time      0.8806: real time      0.8867
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2350: real time      1.2433

 eigenvalue-minimisations  :  1267
 total energy-change (2. order) :-0.4293442E-04  (-0.6409854E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0467533 magnetization 

  free energy =  -0.179937424043E+04  energy without entropy=  -0.179937424043E+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      0.5781: real time      0.5815
    FORCOR:  cpu time      0.0999: real time      0.1003
    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  =     -1799.37424043 eV

  energy  without entropy=    -1799.37424043  energy(sigma->0) =    -1799.37424043
 
 d Force =-0.6833273E-02[-0.734E-01, 0.597E-01]  d Energy =-0.6458643E-02-0.375E-03
 d Force = 0.1135101E+01[ 0.779E+00, 0.149E+01]  d Ewald  = 0.1135197E+01-0.959E-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     4.860281    1.131084
  FORCE total and by dimension   19.590943    4.812425
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.374240  see above
  kinetic energy EKIN   =        13.100210
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.274031 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1842: real time      0.2411
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135940.81 KBytes
  max/ min on nodes  :       6982.84       4323.20

    ORTHCH:  cpu time      0.2218: real time      0.2231
     LOOP+:  cpu time      8.5540: real time      8.6713


--------------------------------------- Iteration    613(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7129: real time      2.7318
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8369: real time      2.8567

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1835015E-01  (-0.3199654E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0485231 magnetization 

  free energy =  -0.179935584734E+04  energy without entropy=  -0.179935584734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    613(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2636: real time      0.2650
  RMM-DIIS:  cpu time      1.0151: real time      1.0227
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4589: real time      1.4690

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2256284E-02  (-0.2359887E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0488515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6213
  0.6213

  free energy =  -0.179935810363E+04  energy without entropy=  -0.179935810363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    613(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2260: real time      0.2274
  RMM-DIIS:  cpu time      1.2228: real time      1.2316
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6303: real time      1.6415

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.5939819E-03  (-0.5911831E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0489397 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6827
  0.6827  0.6827

  free energy =  -0.179935869761E+04  energy without entropy=  -0.179935869761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    613(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0763
    SETDIJ:  cpu time      0.0163: real time      0.0163
    EDDIAG:  cpu time      0.2493: real time      0.2507
  RMM-DIIS:  cpu time      0.8948: real time      0.9010
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2938: real time      1.3023

 eigenvalue-minimisations  :  1259
 total energy-change (2. order) :-0.4324986E-04  (-0.6632648E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0489397 magnetization 

  free energy =  -0.179935874086E+04  energy without entropy=  -0.179935874086E+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      0.5795: real time      0.5828
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1799.35874086 eV

  energy  without entropy=    -1799.35874086  energy(sigma->0) =    -1799.35874086
 
 d Force =-0.1586398E-01[-0.819E-01, 0.501E-01]  d Energy =-0.1549957E-01-0.364E-03
 d Force = 0.1169275E+01[ 0.818E+00, 0.152E+01]  d Ewald  = 0.1169358E+01-0.835E-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     4.887648    1.133164
  FORCE total and by dimension   19.626979    4.841805
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.358741  see above
  kinetic energy EKIN   =        13.084517
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.274224 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1850: real time      0.2214
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135945.51 KBytes
  max/ min on nodes  :       6983.51       4322.06

    ORTHCH:  cpu time      0.2227: real time      0.2239
     LOOP+:  cpu time      8.5510: real time      8.6457


--------------------------------------- Iteration    614(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8318: real time      2.8517
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9552: real time      2.9759

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.2429586E-01  (-0.2940727E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0517989 magnetization 

  free energy =  -0.179933440175E+04  energy without entropy=  -0.179933440175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    614(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0825: real time      0.0875
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2284: real time      0.2307
  RMM-DIIS:  cpu time      1.0139: real time      1.0211
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4453: real time      1.4604

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1866246E-02  (-0.1970893E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0516608 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6064
  0.6064

  free energy =  -0.179933626800E+04  energy without entropy=  -0.179933626800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    614(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      1.2070: real time      1.2161
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0495: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6143: real time      1.6261

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4673254E-03  (-0.4688568E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0516002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6902
  0.6902  0.6902

  free energy =  -0.179933673533E+04  energy without entropy=  -0.179933673533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    614(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      0.8782: real time      0.8844
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      1.2345: real time      1.2430

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.2787089E-04  (-0.5422058E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0516002 magnetization 

  free energy =  -0.179933676320E+04  energy without entropy=  -0.179933676320E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0494
    FORLOC:  cpu time      0.0500: real time      0.0501
    FORNL :  cpu time      0.6185: real time      0.6220
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0499: 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  =     -1799.33676320 eV

  energy  without entropy=    -1799.33676320  energy(sigma->0) =    -1799.33676320
 
 d Force =-0.2230005E-01[-0.876E-01, 0.430E-01]  d Energy =-0.2197766E-01-0.322E-03
 d Force = 0.1208955E+01[ 0.864E+00, 0.155E+01]  d Ewald  = 0.1209025E+01-0.698E-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     4.840576    1.134945
  FORCE total and by dimension   19.657818    4.796899
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.336763  see above
  kinetic energy EKIN   =        13.062401
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.274362 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1920: real time      0.1996
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135938.46 KBytes
  max/ min on nodes  :       6983.77       4322.23

    ORTHCH:  cpu time      0.2256: real time      0.2269
     LOOP+:  cpu time      8.6408: real time      8.7151


--------------------------------------- Iteration    615(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.6578: real time      2.6760
       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      2.7810: real time      2.8000

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.2788481E-01  (-0.3472969E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0551110 magnetization 

  free energy =  -0.179930885052E+04  energy without entropy=  -0.179930885052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    615(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      1.0617: real time      1.0829
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4687: real time      1.4924

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1959953E-02  (-0.2056053E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0545581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6031
  0.6031

  free energy =  -0.179931081047E+04  energy without entropy=  -0.179931081047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    615(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2889: real time      0.2909
  RMM-DIIS:  cpu time      1.2049: real time      1.2132
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6730: real time      1.6841

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.4504779E-03  (-0.4507103E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0543241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7086
  0.7086  0.7086

  free energy =  -0.179931126095E+04  energy without entropy=  -0.179931126095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    615(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2254: real time      0.2275
  RMM-DIIS:  cpu time      0.8575: real time      0.8635
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2117: real time      1.2206

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.3348668E-04  (-0.5911899E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0543241 magnetization 

  free energy =  -0.179931129443E+04  energy without entropy=  -0.179931129443E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0500
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5799: real time      0.5830
    FORCOR:  cpu time      0.0998: real time      0.1002
    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  =     -1799.31129443 eV

  energy  without entropy=    -1799.31129443  energy(sigma->0) =    -1799.31129443
 
 d Force =-0.2581165E-01[-0.903E-01, 0.387E-01]  d Energy =-0.2546876E-01-0.343E-03
 d Force = 0.1255452E+01[ 0.918E+00, 0.159E+01]  d Ewald  = 0.1255510E+01-0.586E-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     4.725574    1.136071
  FORCE total and by dimension   19.677335    4.684397
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.311294  see above
  kinetic energy EKIN   =        13.036770
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.274525 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1915: real time      0.1989
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135947.66 KBytes
  max/ min on nodes  :       6987.65       4324.66

    ORTHCH:  cpu time      0.2225: real time      0.2237
     LOOP+:  cpu time      8.4703: real time      8.5503


--------------------------------------- Iteration    616(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7520: real time      2.7715
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8749: real time      2.8952

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.2874363E-01  (-0.2606063E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0571639 magnetization 

  free energy =  -0.179928251732E+04  energy without entropy=  -0.179928251732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    616(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0857: real time      0.0864
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.0246: real time      1.0314
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4613: real time      1.4710

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2035222E-02  (-0.2130016E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0571772 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6024
  0.6024

  free energy =  -0.179928455254E+04  energy without entropy=  -0.179928455254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    616(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      1.2112: real time      1.2196
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6200: real time      1.6308

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.5656743E-03  (-0.5675145E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0573426 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6545
  0.6545  0.6545

  free energy =  -0.179928511821E+04  energy without entropy=  -0.179928511821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    616(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      0.8927: real time      0.8989
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2516: real time      1.2601

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.3389587E-04  (-0.5823844E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0573426 magnetization 

  free energy =  -0.179928515211E+04  energy without entropy=  -0.179928515211E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0635: real time      0.0638
    FORLOC:  cpu time      0.0490: real time      0.0491
    FORNL :  cpu time      0.6000: real time      0.6042
    FORCOR:  cpu time      0.1009: real time      0.1012
    FORHAR:  cpu time      0.0500: 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  =     -1799.28515211 eV

  energy  without entropy=    -1799.28515211  energy(sigma->0) =    -1799.28515211
 
 d Force =-0.2642877E-01[-0.903E-01, 0.375E-01]  d Energy =-0.2614232E-01-0.286E-03
 d Force = 0.1309233E+01[ 0.978E+00, 0.164E+01]  d Ewald  = 0.1309275E+01-0.422E-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     4.545541    1.136408
  FORCE total and by dimension   19.683169    4.506875
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.285152  see above
  kinetic energy EKIN   =        13.010507
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.274645 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1856: real time      0.2208
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135939.30 KBytes
  max/ min on nodes  :       6988.41       4324.09

    ORTHCH:  cpu time      0.2227: real time      0.2239
     LOOP+:  cpu time      8.5851: real time      8.6853


--------------------------------------- Iteration    617(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.8397: real time      2.8584
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9661: real time      2.9858

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.2652980E-01  (-0.3162036E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0606300 magnetization 

  free energy =  -0.179925858841E+04  energy without entropy=  -0.179925858841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    617(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0624
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.0164: real time      1.0234
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4281: real time      1.4381

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1997489E-02  (-0.2089123E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0603700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6123
  0.6123

  free energy =  -0.179926058590E+04  energy without entropy=  -0.179926058590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    617(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2287: real time      0.2306
  RMM-DIIS:  cpu time      1.2170: real time      1.2253
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6255: real time      1.6366

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.5001116E-03  (-0.4998606E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0601877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6673
  0.6673  0.6673

  free energy =  -0.179926108601E+04  energy without entropy=  -0.179926108601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    617(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2262: real time      0.2277
  RMM-DIIS:  cpu time      0.9312: real time      0.9456
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2851: real time      1.3019

 eigenvalue-minimisations  :  1241
 total energy-change (2. order) :-0.3307102E-04  (-0.5759786E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0601877 magnetization 

  free energy =  -0.179926111908E+04  energy without entropy=  -0.179926111908E+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      0.5785: real time      0.5821
    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  =     -1799.26111908 eV

  energy  without entropy=    -1799.26111908  energy(sigma->0) =    -1799.26111908
 
 d Force =-0.2439849E-01[-0.876E-01, 0.388E-01]  d Energy =-0.2403303E-01-0.365E-03
 d Force = 0.1369558E+01[ 0.105E+01, 0.169E+01]  d Ewald  = 0.1369597E+01-0.385E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1132: 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     4.315282    1.135872
  FORCE total and by dimension   19.673880    4.279373
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.261119  see above
  kinetic energy EKIN   =        12.986252
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.274867 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1938: real time      0.2002
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135937.10 KBytes
  max/ min on nodes  :       6989.00       4324.77

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time      8.6806: real time      8.7547


--------------------------------------- Iteration    618(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0590
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.9175: real time      2.9380
       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      3.0399: real time      3.0613

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2221051E-01  (-0.3623792E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0635051 magnetization 

  free energy =  -0.179923887550E+04  energy without entropy=  -0.179923887550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    618(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      1.0160: real time      1.0230
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4234: real time      1.4336

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2038413E-02  (-0.2144618E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0634686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6494
  0.6494

  free energy =  -0.179924091391E+04  energy without entropy=  -0.179924091391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    618(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0572: real time      0.0576
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2273: real time      0.2286
  RMM-DIIS:  cpu time      1.2058: real time      1.2145
    ORTHCH:  cpu time      0.0588: real time      0.0593
       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      1.6141: real time      1.6254

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4763272E-03  (-0.4694367E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0634119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6972
  0.6972  0.6972

  free energy =  -0.179924139024E+04  energy without entropy=  -0.179924139024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    618(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      0.8696: real time      0.8774
    ORTHCH:  cpu time      0.0865: real time      0.0870
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2573: real time      1.2674

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.3546735E-04  (-0.5922017E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0634119 magnetization 

  free energy =  -0.179924142571E+04  energy without entropy=  -0.179924142571E+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      0.5718: real time      0.5880
    FORCOR:  cpu time      0.1015: real time      0.1020
    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  =     -1799.24142571 eV

  energy  without entropy=    -1799.24142571  energy(sigma->0) =    -1799.24142571
 
 d Force =-0.1994170E-01[-0.825E-01, 0.427E-01]  d Energy =-0.1969337E-01-0.248E-03
 d Force = 0.1435195E+01[ 0.112E+01, 0.175E+01]  d Ewald  = 0.1435223E+01-0.280E-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     4.042768    1.134547
  FORCE total and by dimension   19.650937    4.009532
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.241426  see above
  kinetic energy EKIN   =        12.966422
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.275003 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2151: real time      0.2597
    FEWALD:  cpu time      0.0115: real time      0.0116

 real space projection operators:
  total allocation   :     135940.58 KBytes
  max/ min on nodes  :       6988.37       4326.24

    ORTHCH:  cpu time      0.2257: real time      0.2270
     LOOP+:  cpu time      8.6971: real time      8.8182


--------------------------------------- Iteration    619(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0739: real time      0.0744
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.6515: real time      2.6699
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.7907: real time      2.8099

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.1588930E-01  (-0.3980902E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0668529 magnetization 

  free energy =  -0.179922550094E+04  energy without entropy=  -0.179922550094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    619(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      1.0163: real time      1.0233
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4228: real time      1.4323

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2144728E-02  (-0.2244306E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0665272 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6321
  0.6321

  free energy =  -0.179922764567E+04  energy without entropy=  -0.179922764567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    619(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2270: real time      0.2288
  RMM-DIIS:  cpu time      1.1928: real time      1.2019
    ORTHCH:  cpu time      0.0567: real time      0.0570
       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      1.5989: real time      1.6109

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.4904861E-03  (-0.4819967E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0663401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6661
  0.6661  0.6661

  free energy =  -0.179922813616E+04  energy without entropy=  -0.179922813616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    619(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2289: real time      0.2302
  RMM-DIIS:  cpu time      0.8664: real time      0.8728
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2224: real time      1.2309

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.4330945E-04  (-0.6422198E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0663401 magnetization 

  free energy =  -0.179922817947E+04  energy without entropy=  -0.179922817947E+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      0.5780: real time      0.5816
    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  =     -1799.22817947 eV

  energy  without entropy=    -1799.22817947  energy(sigma->0) =    -1799.22817947
 
 d Force =-0.1349323E-01[-0.756E-01, 0.486E-01]  d Energy =-0.1324624E-01-0.247E-03
 d Force = 0.1503841E+01[ 0.119E+01, 0.182E+01]  d Ewald  = 0.1503862E+01-0.202E-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     3.749354    1.132631
  FORCE total and by dimension   19.617748    3.718678
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.228179  see above
  kinetic energy EKIN   =        12.953011
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.275169 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1924: real time      0.1995
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135947.57 KBytes
  max/ min on nodes  :       6987.84       4327.53

    ORTHCH:  cpu time      0.2232: real time      0.2244
     LOOP+:  cpu time      8.3725: real time      8.4410


--------------------------------------- Iteration    620(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7468: real time      2.7657
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0491: real time      0.0493
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8682: real time      2.8879

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.8344973E-02  (-0.2652818E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0687132 magnetization 

  free energy =  -0.179921979118E+04  energy without entropy=  -0.179921979118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    620(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      1.0370: real time      1.0442
    ORTHCH:  cpu time      0.0556: real time      0.0558
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0492: real time      0.0495
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4437: real time      1.4542

 eigenvalue-minimisations  :  1525
 total energy-change (2. order) :-0.2306394E-02  (-0.2410180E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0691882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5693
  0.5693

  free energy =  -0.179922209758E+04  energy without entropy=  -0.179922209758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    620(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2435: real time      0.2449
  RMM-DIIS:  cpu time      1.2741: real time      1.2830
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6958: real time      1.7072

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.6595931E-03  (-0.6647005E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0696056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6350
  0.6350  0.6350

  free energy =  -0.179922275717E+04  energy without entropy=  -0.179922275717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    620(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2263: real time      0.2281
  RMM-DIIS:  cpu time      0.8836: real time      0.8902
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2374: real time      1.2465

 eigenvalue-minimisations  :  1271
 total energy-change (2. order) :-0.3601884E-04  (-0.6242698E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0696056 magnetization 

  free energy =  -0.179922279319E+04  energy without entropy=  -0.179922279319E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0500
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5779: real time      0.5814
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1799.22279319 eV

  energy  without entropy=    -1799.22279319  energy(sigma->0) =    -1799.22279319
 
 d Force =-0.5672198E-02[-0.676E-01, 0.562E-01]  d Energy =-0.5386277E-02-0.286E-03
 d Force = 0.1572785E+01[ 0.127E+01, 0.188E+01]  d Ewald  = 0.1572789E+01-0.426E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.439282    1.130020
  FORCE total and by dimension   19.572520    3.410637
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.222793  see above
  kinetic energy EKIN   =        12.947386
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.275407 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   337.019
 mean temperature <T/S>/<1/S>  :   337.019

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1926: real time      0.2384
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135937.09 KBytes
  max/ min on nodes  :       6988.52       4328.04

    ORTHCH:  cpu time      0.2243: real time      0.2257
     LOOP+:  cpu time      8.5839: real time      8.6913


--------------------------------------- Iteration    621(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7364: real time      2.7553
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0491: real time      0.0493
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8591: real time      2.8787

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.6459915E-03  (-0.4249046E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0727102 magnetization 

  free energy =  -0.179922340316E+04  energy without entropy=  -0.179922340316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    621(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0904: real time      0.0954
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2214: real time      0.2229
  RMM-DIIS:  cpu time      1.0173: real time      1.0244
    ORTHCH:  cpu time      0.0558: real time      0.0566
       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      1.4496: real time      1.4642

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2170796E-02  (-0.2305512E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0723469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6402
  0.6402

  free energy =  -0.179922557396E+04  energy without entropy=  -0.179922557396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    621(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2258: real time      0.2272
  RMM-DIIS:  cpu time      1.2083: real time      1.2170
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6142: real time      1.6253

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.5345576E-03  (-0.5293766E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0722780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7642
  0.7642  0.7642

  free energy =  -0.179922610851E+04  energy without entropy=  -0.179922610851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    621(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2256: real time      0.2270
  RMM-DIIS:  cpu time      0.9252: real time      0.9318
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2789: real time      1.2875

 eigenvalue-minimisations  :  1282
 total energy-change (2. order) :-0.3390138E-04  (-0.6695209E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0722780 magnetization 

  free energy =  -0.179922614242E+04  energy without entropy=  -0.179922614242E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0493: real time      0.0496
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5769: real time      0.5804
    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  =     -1799.22614242 eV

  energy  without entropy=    -1799.22614242  energy(sigma->0) =    -1799.22614242
 
 d Force = 0.3086977E-02[-0.585E-01, 0.647E-01]  d Energy = 0.3349228E-02-0.262E-03
 d Force = 0.1638814E+01[ 0.134E+01, 0.194E+01]  d Ewald  = 0.1638807E+01 0.650E-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     3.127400    1.127119
  FORCE total and by dimension   19.522274    3.100496
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.226142  see above
  kinetic energy EKIN   =        12.950492
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.275651 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1937: real time      0.2017
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135948.61 KBytes
  max/ min on nodes  :       6988.20       4330.91

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time      8.5379: real time      8.6088


--------------------------------------- Iteration    622(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7344: real time      2.7536
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.8572: real time      2.8773

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1019425E-01  (-0.3426677E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0745276 magnetization 

  free energy =  -0.179923630276E+04  energy without entropy=  -0.179923630276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    622(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2280: real time      0.2412
  RMM-DIIS:  cpu time      1.0729: real time      1.0800
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4802: real time      1.5015

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1995663E-02  (-0.2097124E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0749734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6428
  0.6428

  free energy =  -0.179923829843E+04  energy without entropy=  -0.179923829843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    622(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2269: real time      0.2283
  RMM-DIIS:  cpu time      1.1978: real time      1.2069
    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      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6050: real time      1.6164

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.4569014E-03  (-0.4543173E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0752903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6915
  0.6915  0.6915

  free energy =  -0.179923875533E+04  energy without entropy=  -0.179923875533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    622(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      0.8734: real time      0.8795
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2292: real time      1.2375

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.3708892E-04  (-0.5966437E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0752903 magnetization 

  free energy =  -0.179923879242E+04  energy without entropy=  -0.179923879242E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0506
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5786: real time      0.5819
    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  =     -1799.23879242 eV

  energy  without entropy=    -1799.23879242  energy(sigma->0) =    -1799.23879242
 
 d Force = 0.1244367E-01[-0.490E-01, 0.739E-01]  d Energy = 0.1265000E-01-0.206E-03
 d Force = 0.1698633E+01[ 0.140E+01, 0.200E+01]  d Ewald  = 0.1698622E+01 0.107E-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     2.897792    1.123998
  FORCE total and by dimension   19.468215    2.791728
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.238792  see above
  kinetic energy EKIN   =        12.962924
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.275869 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.1839: real time      0.2292
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135947.42 KBytes
  max/ min on nodes  :       6989.50       4331.41

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.5007: real time      8.6430


--------------------------------------- Iteration    623(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7191: real time      2.7381
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.8427: real time      2.8626

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1987446E-01  (-0.3001100E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0776048 magnetization 

  free energy =  -0.179925862979E+04  energy without entropy=  -0.179925862979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    623(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0826: real time      0.0831
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2249: real time      0.2263
  RMM-DIIS:  cpu time      1.0171: real time      1.0242
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4457: real time      1.4552

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1842797E-02  (-0.1914402E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0776158 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6141
  0.6141

  free energy =  -0.179926047259E+04  energy without entropy=  -0.179926047259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    623(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.2055: real time      1.2142
    ORTHCH:  cpu time      0.0604: real time      0.0607
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6180: real time      1.6293

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4270970E-03  (-0.4271143E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0776280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6115
  0.6115  0.6115

  free energy =  -0.179926089968E+04  energy without entropy=  -0.179926089968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    623(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      0.8854: real time      0.8921
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2423: real time      1.2513

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.3466320E-04  (-0.5177534E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0776280 magnetization 

  free energy =  -0.179926093435E+04  energy without entropy=  -0.179926093435E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0488: real time      0.0490
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5806: real time      0.5838
    FORCOR:  cpu time      0.1011: real time      0.1016
    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  =     -1799.26093435 eV

  energy  without entropy=    -1799.26093435  energy(sigma->0) =    -1799.26093435
 
 d Force = 0.2189080E-01[-0.395E-01, 0.833E-01]  d Energy = 0.2214193E-01-0.251E-03
 d Force = 0.1748605E+01[ 0.145E+01, 0.205E+01]  d Ewald  = 0.1748577E+01 0.282E-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     3.076058    1.120959
  FORCE total and by dimension   19.415578    2.496570
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.260934  see above
  kinetic energy EKIN   =        12.984783
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.276151 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1840: real time      0.2206
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135943.30 KBytes
  max/ min on nodes  :       6988.11       4334.58

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.4796: real time      8.5746


--------------------------------------- Iteration    624(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0766
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      2.8511: real time      2.8707
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9902: real time      3.0107

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.2895404E-01  (-0.2390650E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0790768 magnetization 

  free energy =  -0.179928985372E+04  energy without entropy=  -0.179928985372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    624(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0614
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      1.0233: real time      1.0304
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0498: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4329: real time      1.4434

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2028096E-02  (-0.2125690E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0798472 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5844
  0.5844

  free energy =  -0.179929188182E+04  energy without entropy=  -0.179929188182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    624(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      1.2115: real time      1.2201
    ORTHCH:  cpu time      0.0845: real time      0.0856
       DOS:  cpu time      0.0043: real time      0.0044
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6540: real time      1.6659

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.5660789E-03  (-0.5716510E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0802672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6556
  0.6556  0.6556

  free energy =  -0.179929244789E+04  energy without entropy=  -0.179929244789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    624(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2259: real time      0.2273
  RMM-DIIS:  cpu time      0.8673: real time      0.8737
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2207: real time      1.2293

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.3004922E-04  (-0.5619073E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0802672 magnetization 

  free energy =  -0.179929247794E+04  energy without entropy=  -0.179929247794E+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      0.6157: real time      0.6195
    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  =     -1799.29247794 eV

  energy  without entropy=    -1799.29247794  energy(sigma->0) =    -1799.29247794
 
 d Force = 0.3123428E-01[-0.301E-01, 0.925E-01]  d Energy = 0.3154360E-01-0.309E-03
 d Force = 0.1785583E+01[ 0.149E+01, 0.208E+01]  d Ewald  = 0.1785536E+01 0.471E-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     3.215763    1.118076
  FORCE total and by dimension   19.365650    2.514393
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.292478  see above
  kinetic energy EKIN   =        13.015964
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.276514 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1889: real time      0.1982
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135932.17 KBytes
  max/ min on nodes  :       6986.16       4334.48

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time      8.6679: real time      8.7394


--------------------------------------- Iteration    625(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.9256: real time      2.9451
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0490: real time      0.0492
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0474: real time      3.0677

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3816884E-01  (-0.3161907E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0814405 magnetization 

  free energy =  -0.179933061674E+04  energy without entropy=  -0.179933061674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    625(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.0164: real time      1.0236
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4254: real time      1.4361

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1952702E-02  (-0.2083048E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0819532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6298
  0.6298

  free energy =  -0.179933256944E+04  energy without entropy=  -0.179933256944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    625(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      1.2131: real time      1.2217
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6194: real time      1.6305

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.5197328E-03  (-0.5223371E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0821709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7332
  0.7332  0.7332

  free energy =  -0.179933308917E+04  energy without entropy=  -0.179933308917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    625(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      0.9194: real time      0.9266
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2743: real time      1.2836

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.2250561E-04  (-0.5680734E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0821709 magnetization 

  free energy =  -0.179933311168E+04  energy without entropy=  -0.179933311168E+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      0.6181: real time      0.6216
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1799.33311168 eV

  energy  without entropy=    -1799.33311168  energy(sigma->0) =    -1799.33311168
 
 d Force = 0.4033273E-01[-0.209E-01, 0.102E+00]  d Energy = 0.4063373E-01-0.301E-03
 d Force = 0.1806468E+01[ 0.151E+01, 0.210E+01]  d Ewald  = 0.1806416E+01 0.526E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0950: real time      0.0954


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.314824    1.115424
  FORCE total and by dimension   19.319711    2.619061
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.333112  see above
  kinetic energy EKIN   =        13.056224
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.276887 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1941: real time      0.2005
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135934.73 KBytes
  max/ min on nodes  :       6987.23       4335.35

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.7631: real time      8.8311


--------------------------------------- Iteration    626(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7181: real time      2.7379
       DOS:  cpu time      0.0004: real time      0.0003
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8408: real time      2.8615

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4684165E-01  (-0.4112400E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0826934 magnetization 

  free energy =  -0.179937993082E+04  energy without entropy=  -0.179937993082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    626(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      1.0179: real time      1.0247
    ORTHCH:  cpu time      0.0560: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4261: real time      1.4359

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1967416E-02  (-0.2064301E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0837720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6205
  0.6205

  free energy =  -0.179938189823E+04  energy without entropy=  -0.179938189823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    626(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2256: real time      0.2270
  RMM-DIIS:  cpu time      1.1972: real time      1.2054
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6005: real time      1.6110

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.4561105E-03  (-0.4569557E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0843898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7102
  0.7102  0.7102

  free energy =  -0.179938235435E+04  energy without entropy=  -0.179938235435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    626(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2262: real time      0.2275
  RMM-DIIS:  cpu time      0.8775: real time      0.8836
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2310: real time      1.2394

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) :-0.3027228E-04  (-0.5763435E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0843898 magnetization 

  free energy =  -0.179938238462E+04  energy without entropy=  -0.179938238462E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5756: real time      0.5789
    FORCOR:  cpu time      0.0991: real time      0.1030
    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  =     -1799.38238462 eV

  energy  without entropy=    -1799.38238462  energy(sigma->0) =    -1799.38238462
 
 d Force = 0.4903927E-01[-0.121E-01, 0.110E+00]  d Energy = 0.4927294E-01-0.234E-03
 d Force = 0.1808192E+01[ 0.151E+01, 0.211E+01]  d Ewald  = 0.1808134E+01 0.579E-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     3.372743    1.113039
  FORCE total and by dimension   19.278402    2.692962
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.382385  see above
  kinetic energy EKIN   =        13.105170
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.277215 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1847: real time      0.2224
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135927.28 KBytes
  max/ min on nodes  :       6987.59       4334.55

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.4221: real time      8.5239


--------------------------------------- Iteration    627(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7835: real time      2.8030
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9074: real time      2.9278

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.5489389E-01  (-0.2578354E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0848332 magnetization 

  free energy =  -0.179943724823E+04  energy without entropy=  -0.179943724823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    627(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      1.0224: real time      1.0302
    ORTHCH:  cpu time      0.0547: real time      0.0550
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4329: real time      1.4432

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1782820E-02  (-0.1863262E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0855115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6164
  0.6164

  free energy =  -0.179943903105E+04  energy without entropy=  -0.179943903105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    627(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0119: real time      0.0122
    EDDIAG:  cpu time      0.2260: real time      0.2275
  RMM-DIIS:  cpu time      1.2637: real time      1.2731
    ORTHCH:  cpu time      0.0560: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0492: real time      0.0495
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6675: real time      1.6799

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4782734E-03  (-0.4796623E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0858673 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6269
  0.6269  0.6269

  free energy =  -0.179943950932E+04  energy without entropy=  -0.179943950932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    627(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2254: real time      0.2268
  RMM-DIIS:  cpu time      0.8445: real time      0.8516
    ORTHCH:  cpu time      0.0552: real time      0.0556
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1977: real time      1.2070

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.2923547E-04  (-0.4928243E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0858673 magnetization 

  free energy =  -0.179943953856E+04  energy without entropy=  -0.179943953856E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0499
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5795: real time      0.5831
    FORCOR:  cpu time      0.1000: real time      0.1004
    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  =     -1799.43953856 eV

  energy  without entropy=    -1799.43953856  energy(sigma->0) =    -1799.43953856
 
 d Force = 0.5690673E-01[-0.439E-02, 0.118E+00]  d Energy = 0.5715394E-01-0.247E-03
 d Force = 0.1787921E+01[ 0.149E+01, 0.209E+01]  d Ewald  = 0.1787869E+01 0.518E-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     3.390096    1.110816
  FORCE total and by dimension   19.239899    2.734385
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.439539  see above
  kinetic energy EKIN   =        13.161965
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.277574 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1913: real time      0.1987
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135932.01 KBytes
  max/ min on nodes  :       6983.81       4336.19

    ORTHCH:  cpu time      0.2234: real time      0.2250
     LOOP+:  cpu time      8.5412: real time      8.6118


--------------------------------------- Iteration    628(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7842: real time      2.8039
       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      2.9068: real time      2.9273

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.6143465E-01  (-0.2983415E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0861790 magnetization 

  free energy =  -0.179950094397E+04  energy without entropy=  -0.179950094397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    628(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0904: real time      0.0962
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2262: real time      0.2275
  RMM-DIIS:  cpu time      1.0191: real time      1.0271
    ORTHCH:  cpu time      0.0564: real time      0.0567
       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      1.4572: real time      1.4729

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1838314E-02  (-0.1941400E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0870484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6217
  0.6217

  free energy =  -0.179950278229E+04  energy without entropy=  -0.179950278229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    628(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2317: real time      0.2333
  RMM-DIIS:  cpu time      1.2069: real time      1.2160
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6212: real time      1.6330

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4466908E-03  (-0.4476944E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0875905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6662
  0.6662  0.6662

  free energy =  -0.179950322898E+04  energy without entropy=  -0.179950322898E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    628(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2700: real time      0.2716
  RMM-DIIS:  cpu time      0.8664: real time      0.8731
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2641: real time      1.2732

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.2768798E-04  (-0.5381517E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0875905 magnetization 

  free energy =  -0.179950325666E+04  energy without entropy=  -0.179950325666E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0501
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5765: real time      0.5801
    FORCOR:  cpu time      0.1000: real time      0.1007
    FORHAR:  cpu time      0.0505: 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  =     -1799.50325666 eV

  energy  without entropy=    -1799.50325666  energy(sigma->0) =    -1799.50325666
 
 d Force = 0.6346786E-01[ 0.196E-02, 0.125E+00]  d Energy = 0.6371810E-01-0.250E-03
 d Force = 0.1743392E+01[ 0.144E+01, 0.204E+01]  d Ewald  = 0.1743351E+01 0.417E-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     3.366772    1.108676
  FORCE total and by dimension   19.202829    2.898772
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.503257  see above
  kinetic energy EKIN   =        13.225300
  kin. lattice  EKIN_LAT=         0.000000  (temperature  342.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.277957 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1866: real time      0.2331
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135933.11 KBytes
  max/ min on nodes  :       6984.03       4337.13

    ORTHCH:  cpu time      0.2214: real time      0.2227
     LOOP+:  cpu time      8.5766: real time      8.7000


--------------------------------------- Iteration    629(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7814: real time      2.8026
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9050: real time      2.9269

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6633133E-01  (-0.2988227E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0875604 magnetization 

  free energy =  -0.179956956031E+04  energy without entropy=  -0.179956956031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    629(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      1.0701: real time      1.0772
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4790: real time      1.4886

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1946475E-02  (-0.2069397E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0883067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6388
  0.6388

  free energy =  -0.179957150678E+04  energy without entropy=  -0.179957150678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    629(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2266: real time      0.2282
  RMM-DIIS:  cpu time      1.2140: real time      1.2233
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6198: real time      1.6318

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5140389E-03  (-0.5133089E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0886070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7113
  0.7113  0.7113

  free energy =  -0.179957202082E+04  energy without entropy=  -0.179957202082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    629(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2261: real time      0.2275
  RMM-DIIS:  cpu time      0.8616: real time      0.8678
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2150: real time      1.2234

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.2887822E-04  (-0.5795130E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0886070 magnetization 

  free energy =  -0.179957204970E+04  energy without entropy=  -0.179957204970E+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      0.5797: real time      0.5829
    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      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.57204970 eV

  energy  without entropy=    -1799.57204970  energy(sigma->0) =    -1799.57204970
 
 d Force = 0.6850441E-01[ 0.675E-02, 0.130E+00]  d Energy = 0.6879303E-01-0.289E-03
 d Force = 0.1672860E+01[ 0.137E+01, 0.198E+01]  d Ewald  = 0.1672834E+01 0.262E-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     3.319865    1.106401
  FORCE total and by dimension   19.163435    3.140905
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.572050  see above
  kinetic energy EKIN   =        13.293647
  kin. lattice  EKIN_LAT=         0.000000  (temperature  343.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.278403 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1906: real time      0.1980
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135932.18 KBytes
  max/ min on nodes  :       6982.06       4335.91

    ORTHCH:  cpu time      0.2234: real time      0.2246
     LOOP+:  cpu time      8.5560: real time      8.6259


--------------------------------------- Iteration    630(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7163: real time      2.7349
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.8407: real time      2.8602

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6946379E-01  (-0.3119103E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0877481 magnetization 

  free energy =  -0.179964148461E+04  energy without entropy=  -0.179964148461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    630(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0815: real time      0.0820
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2260: real time      0.2273
  RMM-DIIS:  cpu time      1.0142: real time      1.0214
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.4434: real time      1.4530

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1926493E-02  (-0.2056915E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0890817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6288
  0.6288

  free energy =  -0.179964341110E+04  energy without entropy=  -0.179964341110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    630(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2271: real time      0.2286
  RMM-DIIS:  cpu time      1.2111: real time      1.2199
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6184: real time      1.6298

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.5297313E-03  (-0.5327916E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0898247 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6978
  0.6978  0.6978

  free energy =  -0.179964394083E+04  energy without entropy=  -0.179964394083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    630(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0836: real time      0.0841
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      0.8809: real time      0.8880
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      1.2627: real time      1.2721

 eigenvalue-minimisations  :  1262
 total energy-change (2. order) :-0.2521068E-04  (-0.5657265E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0898247 magnetization 

  free energy =  -0.179964396604E+04  energy without entropy=  -0.179964396604E+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      0.5786: real time      0.5820
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0591: real time      0.0593
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.64396604 eV

  energy  without entropy=    -1799.64396604  energy(sigma->0) =    -1799.64396604
 
 d Force = 0.7162884E-01[ 0.947E-02, 0.134E+00]  d Energy = 0.7191635E-01-0.288E-03
 d Force = 0.1575066E+01[ 0.127E+01, 0.188E+01]  d Ewald  = 0.1575067E+01-0.144E-06


--------------------------------------------------------------------------------------------------------


    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     3.500693    1.103937
  FORCE total and by dimension   19.120753    3.357806
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.643966  see above
  kinetic energy EKIN   =        13.365097
  kin. lattice  EKIN_LAT=         0.000000  (temperature  345.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.278869 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   339.263
 mean temperature <T/S>/<1/S>  :   339.263

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1939: real time      0.2589
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135939.24 KBytes
  max/ min on nodes  :       6980.44       4338.05

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.5145: real time      8.6405


--------------------------------------- Iteration    631(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.7676: real time      2.7861
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0492: real time      0.0493
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8887: real time      2.9080

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.7030022E-01  (-0.3016467E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0891800 magnetization 

  free energy =  -0.179971424105E+04  energy without entropy=  -0.179971424105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    631(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0621
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2283: real time      0.2299
  RMM-DIIS:  cpu time      1.0173: real time      1.0241
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4257: real time      1.4359

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1789582E-02  (-0.1907704E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0900123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6334
  0.6334

  free energy =  -0.179971603063E+04  energy without entropy=  -0.179971603063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    631(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2271: real time      0.2286
  RMM-DIIS:  cpu time      1.2329: real time      1.2414
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6390: real time      1.6499

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4639366E-03  (-0.4643228E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0903954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7170
  0.7170  0.7170

  free energy =  -0.179971649457E+04  energy without entropy=  -0.179971649457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    631(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2286: real time      0.2303
  RMM-DIIS:  cpu time      0.9032: real time      0.9092
    ORTHCH:  cpu time      0.0555: real time      0.0560
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2594: real time      1.2680

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.2464188E-04  (-0.5341534E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0903954 magnetization 

  free energy =  -0.179971651921E+04  energy without entropy=  -0.179971651921E+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      0.5796: real time      0.5834
    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  =     -1799.71651921 eV

  energy  without entropy=    -1799.71651921  energy(sigma->0) =    -1799.71651921
 
 d Force = 0.7227719E-01[ 0.947E-02, 0.135E+00]  d Energy = 0.7255317E-01-0.276E-03
 d Force = 0.1449500E+01[ 0.114E+01, 0.176E+01]  d Ewald  = 0.1449526E+01-0.259E-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     3.673329    1.101241
  FORCE total and by dimension   19.074060    3.556608
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.716519  see above
  kinetic energy EKIN   =        13.437180
  kin. lattice  EKIN_LAT=         0.000000  (temperature  347.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.279339 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1906: real time      0.2016
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135935.89 KBytes
  max/ min on nodes  :       6978.63       4339.29

    ORTHCH:  cpu time      0.2223: real time      0.2235
     LOOP+:  cpu time      8.5497: real time      8.6188


--------------------------------------- Iteration    632(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.8985: real time      2.9186
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.0211: real time      3.0422

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.6817456E-01  (-0.2629401E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0893273 magnetization 

  free energy =  -0.179978466913E+04  energy without entropy=  -0.179978466913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    632(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0619
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      1.0217: real time      1.0288
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4319: real time      1.4422

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1710631E-02  (-0.1831713E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0905706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6425
  0.6425

  free energy =  -0.179978637976E+04  energy without entropy=  -0.179978637976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    632(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      1.2023: real time      1.2109
    ORTHCH:  cpu time      0.0570: 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      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6107: real time      1.6219

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4287578E-03  (-0.4310569E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0913376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7055
  0.7055  0.7055

  free energy =  -0.179978680852E+04  energy without entropy=  -0.179978680852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    632(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2892: real time      0.2913
  RMM-DIIS:  cpu time      0.8547: real time      0.8605
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0068: real time      0.0069
    --------------------------------------------
      LOOP:  cpu time      1.2777: real time      1.2863

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.2362773E-04  (-0.5153218E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0913376 magnetization 

  free energy =  -0.179978683214E+04  energy without entropy=  -0.179978683214E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0805: real time      0.0808
    FORLOC:  cpu time      0.0418: real time      0.0420
    FORNL :  cpu time      0.5975: real time      0.6009
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0503: real time      0.0504
    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  =     -1799.78683214 eV

  energy  without entropy=    -1799.78683214  energy(sigma->0) =    -1799.78683214
 
 d Force = 0.7003387E-01[ 0.653E-02, 0.134E+00]  d Energy = 0.7031293E-01-0.279E-03
 d Force = 0.1297128E+01[ 0.981E+00, 0.161E+01]  d Ewald  = 0.1297181E+01-0.535E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.807684    1.098120
  FORCE total and by dimension   19.019990    3.708331
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.786832  see above
  kinetic energy EKIN   =        13.507010
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.279822 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1851: real time      0.2459
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135941.98 KBytes
  max/ min on nodes  :       6977.73       4341.66

    ORTHCH:  cpu time      0.2220: real time      0.2233
     LOOP+:  cpu time      8.7238: real time      8.8459


--------------------------------------- Iteration    633(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7531: real time      2.7723
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8781: real time      2.8981

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.6280823E-01  (-0.2327377E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0901388 magnetization 

  free energy =  -0.179984961675E+04  energy without entropy=  -0.179984961675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    633(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2279: real time      0.2296
  RMM-DIIS:  cpu time      1.0168: real time      1.0241
    ORTHCH:  cpu time      0.0559: real time      0.0562
       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      1.4241: real time      1.4341

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1761725E-02  (-0.1869532E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0911725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6270
  0.6270

  free energy =  -0.179985137848E+04  energy without entropy=  -0.179985137848E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    633(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2251: real time      0.2286
  RMM-DIIS:  cpu time      1.2112: real time      1.2221
    ORTHCH:  cpu time      0.0566: real time      0.0569
       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      1.6155: real time      1.6309

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.5036799E-03  (-0.5065787E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0917140 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6649
  0.6649  0.6649

  free energy =  -0.179985188216E+04  energy without entropy=  -0.179985188216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    633(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2268: real time      0.2286
  RMM-DIIS:  cpu time      0.8495: real time      0.8554
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2038: real time      1.2123

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.2318864E-04  (-0.4898442E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0917140 magnetization 

  free energy =  -0.179985190534E+04  energy without entropy=  -0.179985190534E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0499
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5799: real time      0.5832
    FORCOR:  cpu time      0.1001: 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  =     -1799.85190534 eV

  energy  without entropy=    -1799.85190534  energy(sigma->0) =    -1799.85190534
 
 d Force = 0.6469958E-01[ 0.434E-03, 0.129E+00]  d Energy = 0.6507320E-01-0.374E-03
 d Force = 0.1119819E+01[ 0.799E+00, 0.144E+01]  d Ewald  = 0.1119901E+01-0.819E-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     3.910330    1.094883
  FORCE total and by dimension   18.963930    3.822194
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.851905  see above
  kinetic energy EKIN   =        13.571510
  kin. lattice  EKIN_LAT=         0.000000  (temperature  351.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.280395 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1916: real time      0.1985
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135949.90 KBytes
  max/ min on nodes  :       6981.66       4343.92

    ORTHCH:  cpu time      0.2229: real time      0.2244
     LOOP+:  cpu time      8.4579: real time      8.5292


--------------------------------------- Iteration    634(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8005: real time      2.8204
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9257: real time      2.9464

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.5405420E-01  (-0.4075034E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0902778 magnetization 

  free energy =  -0.179990593635E+04  energy without entropy=  -0.179990593635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    634(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2280: real time      0.2296
  RMM-DIIS:  cpu time      1.5664: real time      1.5768
    ORTHCH:  cpu time      0.0899: real time      0.0903
       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      2.0085: real time      2.0216

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2029846E-02  (-0.2154415E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0915562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6570
  0.6570

  free energy =  -0.179990796620E+04  energy without entropy=  -0.179990796620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    634(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2481: real time      0.2495
  RMM-DIIS:  cpu time      1.2082: real time      1.2169
    ORTHCH:  cpu time      0.0551: real time      0.0553
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6356: real time      1.6468

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.5106560E-03  (-0.5080530E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0923513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6986
  0.6986  0.6986

  free energy =  -0.179990847686E+04  energy without entropy=  -0.179990847686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    634(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2242: real time      0.2259
  RMM-DIIS:  cpu time      0.8856: real time      0.8919
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2358: real time      1.2445

 eigenvalue-minimisations  :  1263
 total energy-change (2. order) :-0.3245605E-04  (-0.5975282E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0923513 magnetization 

  free energy =  -0.179990850931E+04  energy without entropy=  -0.179990850931E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0503
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5741: real time      0.5823
    FORCOR:  cpu time      0.1008: real time      0.1011
    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  =     -1799.90850931 eV

  energy  without entropy=    -1799.90850931  energy(sigma->0) =    -1799.90850931
 
 d Force = 0.5628448E-01[-0.870E-02, 0.121E+00]  d Energy = 0.5660397E-01-0.319E-03
 d Force = 0.9211331E+00[ 0.597E+00, 0.125E+01]  d Ewald  = 0.9212347E+00-0.102E-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     3.961234    1.091172
  FORCE total and by dimension   18.899650    3.879641
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.908509  see above
  kinetic energy EKIN   =        13.627605
  kin. lattice  EKIN_LAT=         0.000000  (temperature  352.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.280904 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1845: real time      0.2242
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135943.10 KBytes
  max/ min on nodes  :       6981.45       4341.39

    ORTHCH:  cpu time      0.2216: real time      0.2230
     LOOP+:  cpu time      9.1291: real time      9.2377


--------------------------------------- Iteration    635(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7838: real time      2.8048
       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      2.9077: real time      2.9295

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.4264493E-01  (-0.3425536E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0914717 magnetization 

  free energy =  -0.179995112178E+04  energy without entropy=  -0.179995112178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    635(   2)  ---------------------------------------


    POTLOK:  cpu time      0.8773: real time      0.8845
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2230: real time      0.2243
  RMM-DIIS:  cpu time      1.0389: real time      1.0462
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.2645: real time      2.2810

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1944826E-02  (-0.2067171E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0923194 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6354
  0.6354

  free energy =  -0.179995306661E+04  energy without entropy=  -0.179995306661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    635(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0731: real time      0.0737
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2593: real time      0.2608
  RMM-DIIS:  cpu time      1.2054: real time      1.2142
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6568: real time      1.6684

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5221540E-03  (-0.5212148E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0927566 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6817
  0.6817  0.6817

  free energy =  -0.179995358876E+04  energy without entropy=  -0.179995358876E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    635(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2266: real time      0.2279
  RMM-DIIS:  cpu time      0.8638: real time      0.8699
    ORTHCH:  cpu time      0.0551: real time      0.0553
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2176: real time      1.2259

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.3033618E-04  (-0.5698325E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0927566 magnetization 

  free energy =  -0.179995361910E+04  energy without entropy=  -0.179995361910E+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      0.5801: real time      0.5832
    FORCOR:  cpu time      0.1024: real time      0.1029
    FORHAR:  cpu time      0.0507: real time      0.0508
    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  =     -1799.95361910 eV

  energy  without entropy=    -1799.95361910  energy(sigma->0) =    -1799.95361910
 
 d Force = 0.4481159E-01[-0.210E-01, 0.111E+00]  d Energy = 0.4510979E-01-0.298E-03
 d Force = 0.7059034E+00[ 0.379E+00, 0.103E+01]  d Ewald  = 0.7060254E+00-0.122E-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     3.968984    1.087731
  FORCE total and by dimension   18.840045    3.890964
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.953619  see above
  kinetic energy EKIN   =        13.672263
  kin. lattice  EKIN_LAT=         0.000000  (temperature  353.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.281356 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1918: real time      0.1993
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135941.19 KBytes
  max/ min on nodes  :       6984.99       4338.29

    ORTHCH:  cpu time      0.2269: real time      0.2283
     LOOP+:  cpu time      9.3926: real time      9.4680


--------------------------------------- Iteration    636(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.8520: real time      2.8754
       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      2.9744: real time      2.9986

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.2846116E-01  (-0.3829074E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0918807 magnetization 

  free energy =  -0.179998204993E+04  energy without entropy=  -0.179998204993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    636(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0612
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2332: real time      0.2347
  RMM-DIIS:  cpu time      1.0209: real time      1.0278
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4338: real time      1.4439

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2041819E-02  (-0.2191403E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0927744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6276
  0.6276

  free energy =  -0.179998409174E+04  energy without entropy=  -0.179998409174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    636(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2304: real time      0.2320
  RMM-DIIS:  cpu time      1.2056: real time      1.2139
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6170: real time      1.6279

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.5292520E-03  (-0.5288723E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0934021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7384
  0.7384  0.7384

  free energy =  -0.179998462100E+04  energy without entropy=  -0.179998462100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    636(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      0.8910: real time      0.8973
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2480: real time      1.2565

 eigenvalue-minimisations  :  1282
 total energy-change (2. order) :-0.3020111E-04  (-0.6421530E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0934021 magnetization 

  free energy =  -0.179998465120E+04  energy without entropy=  -0.179998465120E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5768: real time      0.5802
    FORCOR:  cpu time      0.1000: real time      0.1004
    FORHAR:  cpu time      0.0483: real time      0.0525
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.98465120 eV

  energy  without entropy=    -1799.98465120  energy(sigma->0) =    -1799.98465120
 
 d Force = 0.3075522E-01[-0.356E-01, 0.971E-01]  d Energy = 0.3103210E-01-0.277E-03
 d Force = 0.4804949E+00[ 0.152E+00, 0.809E+00]  d Ewald  = 0.4806242E+00-0.129E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.927733    1.084784
  FORCE total and by dimension   18.789011    3.850721
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.984651  see above
  kinetic energy EKIN   =        13.702912
  kin. lattice  EKIN_LAT=         0.000000  (temperature  354.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.281739 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1850: real time      0.2238
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135927.91 KBytes
  max/ min on nodes  :       6985.49       4337.70

    ORTHCH:  cpu time      0.2245: real time      0.2257
     LOOP+:  cpu time      8.6012: real time      8.7086


--------------------------------------- Iteration    637(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.6806: real time      2.6991
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8043: real time      2.8235

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1283081E-01  (-0.3273178E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0928119 magnetization 

  free energy =  -0.179999745180E+04  energy without entropy=  -0.179999745180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    637(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0899: real time      0.0904
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2241: real time      0.2257
  RMM-DIIS:  cpu time      1.0461: real time      1.0538
    ORTHCH:  cpu time      0.0769: real time      0.0772
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5016: real time      1.5125

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1915026E-02  (-0.2055457E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0934368 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6177
  0.6177

  free energy =  -0.179999936683E+04  energy without entropy=  -0.179999936683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    637(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0317: real time      0.0318
    EDDIAG:  cpu time      0.2396: real time      0.2413
  RMM-DIIS:  cpu time      1.2080: real time      1.2163
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0582: real time      0.0585
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6554: real time      1.6664

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4924160E-03  (-0.4911396E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0937977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7657
  0.7657  0.7657

  free energy =  -0.179999985924E+04  energy without entropy=  -0.179999985924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    637(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2269: real time      0.2283
  RMM-DIIS:  cpu time      0.9233: real time      0.9295
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2777: real time      1.2862

 eigenvalue-minimisations  :  1267
 total energy-change (2. order) :-0.3051414E-04  (-0.6337575E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0937977 magnetization 

  free energy =  -0.179999988976E+04  energy without entropy=  -0.179999988976E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5796: real time      0.5828
    FORCOR:  cpu time      0.1009: real time      0.1012
    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  =     -1799.99988976 eV

  energy  without entropy=    -1799.99988976  energy(sigma->0) =    -1799.99988976
 
 d Force = 0.1492603E-01[-0.518E-01, 0.817E-01]  d Energy = 0.1523856E-01-0.313E-03
 d Force = 0.2523725E+00[-0.758E-01, 0.581E+00]  d Ewald  = 0.2525011E+00-0.129E-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     3.841429    1.082594
  FORCE total and by dimension   18.751079    3.764402
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.999890  see above
  kinetic energy EKIN   =        13.717795
  kin. lattice  EKIN_LAT=         0.000000  (temperature  354.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.282095 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1936: real time      0.2001
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135920.03 KBytes
  max/ min on nodes  :       6984.24       4335.85

    ORTHCH:  cpu time      0.2251: real time      0.2264
     LOOP+:  cpu time      8.5787: real time      8.6450


--------------------------------------- Iteration    638(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.6981: real time      2.7165
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8218: real time      2.8410

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.3908656E-02  (-0.3100217E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0937015 magnetization 

  free energy =  -0.179999595059E+04  energy without entropy=  -0.179999595059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    638(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0611
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2319: real time      0.2335
  RMM-DIIS:  cpu time      1.1050: real time      1.1130
    ORTHCH:  cpu time      0.0560: real time      0.0563
       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      1.5167: real time      1.5285

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1843611E-02  (-0.1945131E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0942459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6051
  0.6051

  free energy =  -0.179999779420E+04  energy without entropy=  -0.179999779420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    638(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2256: real time      0.2271
  RMM-DIIS:  cpu time      1.2587: real time      1.2677
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6623: real time      1.6738

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4557764E-03  (-0.4533601E-03)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0947012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7246
  0.7246  0.7246

  free energy =  -0.179999824998E+04  energy without entropy=  -0.179999824998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    638(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2279: real time      0.2292
  RMM-DIIS:  cpu time      0.9202: real time      0.9266
    ORTHCH:  cpu time      0.0847: real time      0.0851
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.3060: real time      1.3146

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.3208024E-04  (-0.5736501E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0947012 magnetization 

  free energy =  -0.179999828206E+04  energy without entropy=  -0.179999828206E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0640: real time      0.0642
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5783: real time      0.5820
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0534: real time      0.0537
    MIXING:  cpu time      0.0137: real time      0.0137
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.99828206 eV

  energy  without entropy=    -1799.99828206  energy(sigma->0) =    -1799.99828206
 
 d Force =-0.1897261E-02[-0.689E-01, 0.651E-01]  d Energy =-0.1607702E-02-0.290E-03
 d Force = 0.2989685E-01[-0.297E+00, 0.357E+00]  d Ewald  = 0.3001962E-01-0.123E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0845: 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     3.715921    1.081477
  FORCE total and by dimension   18.731740    3.638176
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.998282  see above
  kinetic energy EKIN   =        13.715922
  kin. lattice  EKIN_LAT=         0.000000  (temperature  354.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.282360 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1841: real time      0.2378
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135911.52 KBytes
  max/ min on nodes  :       6981.74       4334.02

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.6755: real time      8.7909


--------------------------------------- Iteration    639(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7704: real time      2.7894
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8941: real time      2.9139

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.2084056E-01  (-0.3278315E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0949962 magnetization 

  free energy =  -0.179997740942E+04  energy without entropy=  -0.179997740942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    639(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.0572: real time      1.0682
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4648: real time      1.4793

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.2105061E-02  (-0.2178881E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0952461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6392
  0.6392

  free energy =  -0.179997951448E+04  energy without entropy=  -0.179997951448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    639(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2297: real time      0.2314
  RMM-DIIS:  cpu time      1.2547: real time      1.2636
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0513: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6648: real time      1.6765

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5606293E-03  (-0.5553087E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0955031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6861
  0.6861  0.6861

  free energy =  -0.179998007511E+04  energy without entropy=  -0.179998007511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    639(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2265: real time      0.2278
  RMM-DIIS:  cpu time      0.8663: real time      0.8736
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2212: real time      1.2307

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.4380422E-04  (-0.6004452E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0955031 magnetization 

  free energy =  -0.179998011891E+04  energy without entropy=  -0.179998011891E+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      0.5804: real time      0.5837
    FORCOR:  cpu time      0.1000: real time      0.1004
    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  =     -1799.98011891 eV

  energy  without entropy=    -1799.98011891  energy(sigma->0) =    -1799.98011891
 
 d Force =-0.1849864E-01[-0.852E-01, 0.482E-01]  d Energy =-0.1816314E-01-0.335E-03
 d Force =-0.1781975E+00[-0.502E+00, 0.146E+00]  d Ewald  =-0.1780717E+00-0.126E-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     3.552866    1.081399
  FORCE total and by dimension   18.730372    3.474312
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.980119  see above
  kinetic energy EKIN   =        13.697518
  kin. lattice  EKIN_LAT=         0.000000  (temperature  354.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.282601 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1912: real time      0.2005
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135911.59 KBytes
  max/ min on nodes  :       6981.18       4331.22

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.5828: real time      8.6577


--------------------------------------- Iteration    640(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.6799: real time      2.6983
       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      2.8050: real time      2.8242

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.3622846E-01  (-0.4400905E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0962805 magnetization 

  free energy =  -0.179994384665E+04  energy without entropy=  -0.179994384665E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    640(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      1.0205: real time      1.0276
    ORTHCH:  cpu time      0.0545: real time      0.0547
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4316: real time      1.4412

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2355079E-02  (-0.2434668E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0963607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7031
  0.7031

  free energy =  -0.179994620173E+04  energy without entropy=  -0.179994620173E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    640(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2340: real time      0.2354
  RMM-DIIS:  cpu time      1.2052: real time      1.2140
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6192: real time      1.6304

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5888429E-03  (-0.5787483E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0964828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6823
  0.6823  0.6823

  free energy =  -0.179994679058E+04  energy without entropy=  -0.179994679058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    640(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2329: real time      0.2343
  RMM-DIIS:  cpu time      0.8849: real time      0.8908
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2454: real time      1.2536

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) :-0.5417741E-04  (-0.6848020E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0964828 magnetization 

  free energy =  -0.179994684475E+04  energy without entropy=  -0.179994684475E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0501
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5775: real time      0.5811
    FORCOR:  cpu time      0.1054: real time      0.1057
    FORHAR:  cpu time      0.0668: real time      0.0670
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.94684475 eV

  energy  without entropy=    -1799.94684475  energy(sigma->0) =    -1799.94684475
 
 d Force =-0.3353703E-01[-0.997E-01, 0.326E-01]  d Energy =-0.3327416E-01-0.263E-03
 d Force =-0.3633994E+00[-0.683E+00,-0.441E-01]  d Ewald  =-0.3632885E+00-0.111E-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     3.361948    1.082359
  FORCE total and by dimension   18.747002    3.282557
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.946845  see above
  kinetic energy EKIN   =        13.664138
  kin. lattice  EKIN_LAT=         0.000000  (temperature  353.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.282706 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   352.697
 mean temperature <T/S>/<1/S>  :   352.697

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1901: real time      0.2526
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135905.08 KBytes
  max/ min on nodes  :       6984.02       4330.58

    ORTHCH:  cpu time      0.2208: real time      0.2222
     LOOP+:  cpu time      8.4551: real time      8.5770


--------------------------------------- Iteration    641(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8109: real time      2.8297
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0497: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9347: real time      2.9545

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.4844942E-01  (-0.4385903E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0976663 magnetization 

  free energy =  -0.179989834115E+04  energy without entropy=  -0.179989834115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    641(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0611
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2285: real time      0.2301
  RMM-DIIS:  cpu time      1.0168: real time      1.0240
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4262: real time      1.4360

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2164570E-02  (-0.2233914E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0975372 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6453
  0.6453

  free energy =  -0.179990050572E+04  energy without entropy=  -0.179990050572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    641(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2267: real time      0.2323
  RMM-DIIS:  cpu time      1.2042: real time      1.2127
    ORTHCH:  cpu time      0.0567: real time      0.0570
       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      1.6105: real time      1.6255

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.5148215E-03  (-0.5075834E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0974981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5967
  0.5967  0.5967

  free energy =  -0.179990102055E+04  energy without entropy=  -0.179990102055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    641(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.2266: real time      0.2282
  RMM-DIIS:  cpu time      0.8731: real time      0.8793
    ORTHCH:  cpu time      0.0561: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2258: real time      1.2345

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.4996257E-04  (-0.6142156E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0974981 magnetization 

  free energy =  -0.179990107051E+04  energy without entropy=  -0.179990107051E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5986: real time      0.6114
    FORCOR:  cpu time      0.0999: 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  =     -1799.90107051 eV

  energy  without entropy=    -1799.90107051  energy(sigma->0) =    -1799.90107051
 
 d Force =-0.4608415E-01[-0.112E+00, 0.194E-01]  d Energy =-0.4577424E-01-0.310E-03
 d Force =-0.5181876E+00[-0.832E+00,-0.205E+00]  d Ewald  =-0.5180818E+00-0.106E-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     3.148232    1.084192
  FORCE total and by dimension   18.778753    3.068318
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.901071  see above
  kinetic energy EKIN   =        13.618263
  kin. lattice  EKIN_LAT=         0.000000  (temperature  352.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.282808 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      0.2008
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135909.52 KBytes
  max/ min on nodes  :       6987.47       4330.36

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.5542: real time      8.6343


--------------------------------------- Iteration    642(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7149: real time      2.7345
       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      2.8401: real time      2.8606

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5764455E-01  (-0.3190478E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0988792 magnetization 

  free energy =  -0.179984337599E+04  energy without entropy=  -0.179984337599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    642(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0815: real time      0.0866
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2249: real time      0.2262
  RMM-DIIS:  cpu time      1.0470: real time      1.0541
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4736: real time      1.4879

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1947487E-02  (-0.2041655E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0987085 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5362
  0.5362

  free energy =  -0.179984532348E+04  energy without entropy=  -0.179984532348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    642(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2262: real time      0.2275
  RMM-DIIS:  cpu time      1.2049: real time      1.2138
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6105: real time      1.6218

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.5000989E-03  (-0.5000610E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0988116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6743
  0.6743  0.6743

  free energy =  -0.179984582358E+04  energy without entropy=  -0.179984582358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    642(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      0.8869: real time      0.8930
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2424: real time      1.2507

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.2921358E-04  (-0.5714201E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0988116 magnetization 

  free energy =  -0.179984585279E+04  energy without entropy=  -0.179984585279E+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      0.5761: real time      0.5795
    FORCOR:  cpu time      0.1012: real time      0.1015
    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  =     -1799.84585279 eV

  energy  without entropy=    -1799.84585279  energy(sigma->0) =    -1799.84585279
 
 d Force =-0.5548932E-01[-0.120E+00, 0.922E-02]  d Energy =-0.5521772E-01-0.272E-03
 d Force =-0.6361544E+00[-0.943E+00,-0.329E+00]  d Ewald  =-0.6360584E+00-0.960E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0884: 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     3.004446    1.086603
  FORCE total and by dimension   18.820523    2.842644
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.845853  see above
  kinetic energy EKIN   =        13.563015
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.282837 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.2063: real time      0.2430
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135915.88 KBytes
  max/ min on nodes  :       6988.76       4328.64

    ORTHCH:  cpu time      0.2224: real time      0.2236
     LOOP+:  cpu time      8.5288: real time      8.6310


--------------------------------------- Iteration    643(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7577: real time      2.7772
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8828: real time      2.9030

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.6345564E-01  (-0.3648115E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1005113 magnetization 

  free energy =  -0.179978236794E+04  energy without entropy=  -0.179978236794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    643(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      1.0165: real time      1.0237
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4243: real time      1.4340

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2044092E-02  (-0.2166910E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1001116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5631
  0.5631

  free energy =  -0.179978441203E+04  energy without entropy=  -0.179978441203E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    643(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2272: real time      0.2287
  RMM-DIIS:  cpu time      1.2044: real time      1.2145
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0499: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6100: real time      1.6234

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.5125496E-03  (-0.5052890E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0999892 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8009
  0.8009  0.8009

  free energy =  -0.179978492458E+04  energy without entropy=  -0.179978492458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    643(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2255: real time      0.2269
  RMM-DIIS:  cpu time      0.8911: real time      0.8973
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2449: real time      1.2533

 eigenvalue-minimisations  :  1283
 total energy-change (2. order) :-0.3023371E-04  (-0.6662975E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0999892 magnetization 

  free energy =  -0.179978495482E+04  energy without entropy=  -0.179978495482E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0499
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.5788: real time      0.5821
    FORCOR:  cpu time      0.1015: 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  =     -1799.78495482 eV

  energy  without entropy=    -1799.78495482  energy(sigma->0) =    -1799.78495482
 
 d Force =-0.6122157E-01[-0.125E+00, 0.252E-02]  d Energy =-0.6089797E-01-0.324E-03
 d Force =-0.7127343E+00[-0.101E+01,-0.413E+00]  d Ewald  =-0.7126434E+00-0.910E-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     3.137592    1.089339
  FORCE total and by dimension   18.867907    2.608405
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.784955  see above
  kinetic energy EKIN   =        13.502047
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.282907 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.1854: real time      0.2338
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135907.01 KBytes
  max/ min on nodes  :       6989.05       4325.45

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.4936: real time      8.6027


--------------------------------------- Iteration    644(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7246: real time      2.7437
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0495: real time      0.0499
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8489: real time      2.8691

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.6508771E-01  (-0.2862884E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1014995 magnetization 

  free energy =  -0.179971983687E+04  energy without entropy=  -0.179971983687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    644(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0836: real time      0.0841
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2247: real time      0.2262
  RMM-DIIS:  cpu time      1.0568: real time      1.0646
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4849: real time      1.4952

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1848885E-02  (-0.1927242E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1013653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5790
  0.5790

  free energy =  -0.179972168576E+04  energy without entropy=  -0.179972168576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    644(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2273: real time      0.2288
  RMM-DIIS:  cpu time      1.2005: real time      1.2089
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6077: real time      1.6187

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4490443E-03  (-0.4459086E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1013820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7160
  0.7160  0.7160

  free energy =  -0.179972213480E+04  energy without entropy=  -0.179972213480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    644(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2663: real time      0.2678
  RMM-DIIS:  cpu time      0.8985: real time      0.9046
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2934: real time      1.3018

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.3269051E-04  (-0.5628400E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1013820 magnetization 

  free energy =  -0.179972216749E+04  energy without entropy=  -0.179972216749E+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      0.5779: real time      0.5812
    FORCOR:  cpu time      0.1006: real time      0.1055
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.72216749 eV

  energy  without entropy=    -1799.72216749  energy(sigma->0) =    -1799.72216749
 
 d Force =-0.6307078E-01[-0.126E+00,-0.219E-03]  d Energy =-0.6278732E-01-0.283E-03
 d Force =-0.7455750E+00[-0.104E+01,-0.453E+00]  d Ewald  =-0.7454890E+00-0.860E-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     3.278165    1.092072
  FORCE total and by dimension   18.915239    2.403732
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.722167  see above
  kinetic energy EKIN   =        13.439222
  kin. lattice  EKIN_LAT=         0.000000  (temperature  347.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.282946 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1847: real time      0.2252
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135909.09 KBytes
  max/ min on nodes  :       6990.05       4322.69

    ORTHCH:  cpu time      0.2253: real time      0.2266
     LOOP+:  cpu time      8.5672: real time      8.6727


--------------------------------------- Iteration    645(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.6742: real time      2.6921
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.7962: real time      2.8149

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.6321199E-01  (-0.2756474E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1027484 magnetization 

  free energy =  -0.179965892282E+04  energy without entropy=  -0.179965892282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    645(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0616
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2876: real time      0.2977
  RMM-DIIS:  cpu time      1.0149: real time      1.0235
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0498: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4816: real time      1.5026

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1826466E-02  (-0.1888141E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1025358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7121
  0.7121

  free energy =  -0.179966074928E+04  energy without entropy=  -0.179966074928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    645(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0638
    SETDIJ:  cpu time      0.0210: real time      0.0211
    EDDIAG:  cpu time      0.2705: real time      0.2725
  RMM-DIIS:  cpu time      1.2071: real time      1.2170
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6700: real time      1.6829

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4602530E-03  (-0.4589997E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1024743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7301
  0.7301  0.7301

  free energy =  -0.179966120954E+04  energy without entropy=  -0.179966120954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    645(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2266: real time      0.2280
  RMM-DIIS:  cpu time      0.8966: real time      0.9046
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2514: real time      1.2616

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) :-0.4003138E-04  (-0.5446551E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1024743 magnetization 

  free energy =  -0.179966124957E+04  energy without entropy=  -0.179966124957E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0495
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6420: real time      0.6456
    FORCOR:  cpu time      0.1130: real time      0.1134
    FORHAR:  cpu time      0.0758: real time      0.0760
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.66124957 eV

  energy  without entropy=    -1799.66124957  energy(sigma->0) =    -1799.66124957
 
 d Force =-0.6115214E-01[-0.123E+00, 0.778E-03]  d Energy =-0.6091792E-01-0.234E-03
 d Force =-0.7347732E+00[-0.102E+01,-0.449E+00]  d Ewald  =-0.7347035E+00-0.697E-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     3.412993    1.094585
  FORCE total and by dimension   18.958773    2.588100
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.661250  see above
  kinetic energy EKIN   =        13.378290
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.282959 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1894: real time      0.1978
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135909.53 KBytes
  max/ min on nodes  :       6992.15       4321.24

    ORTHCH:  cpu time      0.2224: real time      0.2236
     LOOP+:  cpu time      8.6339: real time      8.7150


--------------------------------------- Iteration    646(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7070: real time      2.7265
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8295: real time      2.8498

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5782694E-01  (-0.3324764E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1041066 magnetization 

  free energy =  -0.179960338260E+04  energy without entropy=  -0.179960338260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    646(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0617
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      1.0591: real time      1.0662
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0490: real time      0.0492
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4668: real time      1.4772

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1871446E-02  (-0.1958740E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1038695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7646
  0.7646

  free energy =  -0.179960525404E+04  energy without entropy=  -0.179960525404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    646(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      1.2663: real time      1.2747
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6728: real time      1.6835

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4554104E-03  (-0.4530497E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1038102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7180
  0.7180  0.7180

  free energy =  -0.179960570945E+04  energy without entropy=  -0.179960570945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    646(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      0.8542: real time      0.8610
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2094: real time      1.2184

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.3900932E-04  (-0.5313362E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1038102 magnetization 

  free energy =  -0.179960574846E+04  energy without entropy=  -0.179960574846E+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      0.5778: real time      0.5810
    FORCOR:  cpu time      0.1003: 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  =     -1799.60574846 eV

  energy  without entropy=    -1799.60574846  energy(sigma->0) =    -1799.60574846
 
 d Force =-0.5575227E-01[-0.117E+00, 0.538E-02]  d Energy =-0.5550110E-01-0.251E-03
 d Force =-0.6827751E+00[-0.962E+00,-0.403E+00]  d Ewald  =-0.6827118E+00-0.632E-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     3.537768    1.096718
  FORCE total and by dimension   18.995713    2.752378
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.605748  see above
  kinetic energy EKIN   =        13.322716
  kin. lattice  EKIN_LAT=         0.000000  (temperature  344.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.283032 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1850: real time      0.2299
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135912.35 KBytes
  max/ min on nodes  :       6994.50       4318.72

    ORTHCH:  cpu time      0.2246: real time      0.2258
     LOOP+:  cpu time      8.5095: real time      8.6152


--------------------------------------- Iteration    647(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.6791: real time      2.6978
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.8037: real time      2.8232

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.4968865E-01  (-0.3324137E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1052678 magnetization 

  free energy =  -0.179955602080E+04  energy without entropy=  -0.179955602080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    647(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.0153: real time      1.0223
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4238: real time      1.4333

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1870014E-02  (-0.1924342E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1049682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6374
  0.6374

  free energy =  -0.179955789082E+04  energy without entropy=  -0.179955789082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    647(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2278: real time      0.2295
  RMM-DIIS:  cpu time      1.2047: real time      1.2131
    ORTHCH:  cpu time      0.0563: real time      0.0566
       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      1.6128: real time      1.6239

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4472982E-03  (-0.4431797E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1048062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5754
  0.5754  0.5754

  free energy =  -0.179955833812E+04  energy without entropy=  -0.179955833812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    647(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2269: real time      0.2283
  RMM-DIIS:  cpu time      0.8589: real time      0.8649
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2132: real time      1.2214

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.4284786E-04  (-0.5272315E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1048062 magnetization 

  free energy =  -0.179955838096E+04  energy without entropy=  -0.179955838096E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0385: real time      0.0385
    FORNL :  cpu time      0.6367: real time      0.6408
    FORCOR:  cpu time      0.1134: real time      0.1138
    FORHAR:  cpu time      0.0848: real time      0.0850
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.55838096 eV

  energy  without entropy=    -1799.55838096  energy(sigma->0) =    -1799.55838096
 
 d Force =-0.4762647E-01[-0.108E+00, 0.130E-01]  d Energy =-0.4736750E-01-0.259E-03
 d Force =-0.5942085E+00[-0.868E+00,-0.320E+00]  d Ewald  =-0.5941524E+00-0.560E-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     3.637233    1.098192
  FORCE total and by dimension   19.021240    2.882584
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.558381  see above
  kinetic energy EKIN   =        13.275216
  kin. lattice  EKIN_LAT=         0.000000  (temperature  343.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.283165 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1896: real time      0.1968
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135916.68 KBytes
  max/ min on nodes  :       6995.58       4318.66

    ORTHCH:  cpu time      0.2228: real time      0.2240
     LOOP+:  cpu time      8.4946: real time      8.5617


--------------------------------------- Iteration    648(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7838: real time      2.8027
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9068: real time      2.9264

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.3988096E-01  (-0.2687173E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1059721 magnetization 

  free energy =  -0.179951845715E+04  energy without entropy=  -0.179951845715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    648(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2293: real time      0.2310
  RMM-DIIS:  cpu time      1.0262: real time      1.0332
    ORTHCH:  cpu time      0.0556: real time      0.0559
       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      1.4350: real time      1.4447

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.2029637E-02  (-0.2105325E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1060103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5081
  0.5081

  free energy =  -0.179952048679E+04  energy without entropy=  -0.179952048679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    648(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      1.2157: real time      1.2242
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6247: real time      1.6356

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5477850E-03  (-0.5497681E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1060053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6380
  0.6380  0.6380

  free energy =  -0.179952103457E+04  energy without entropy=  -0.179952103457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    648(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2322: real time      0.2339
  RMM-DIIS:  cpu time      0.8812: real time      0.8934
    ORTHCH:  cpu time      0.0741: real time      0.0744
       DOS:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      1.2629: real time      1.2778

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.3199025E-04  (-0.5828366E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1060053 magnetization 

  free energy =  -0.179952106656E+04  energy without entropy=  -0.179952106656E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0484: real time      0.0487
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6045: real time      0.6081
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1799.52106656 eV

  energy  without entropy=    -1799.52106656  energy(sigma->0) =    -1799.52106656
 
 d Force =-0.3765657E-01[-0.980E-01, 0.226E-01]  d Energy =-0.3731440E-01-0.342E-03
 d Force =-0.4753757E+00[-0.746E+00,-0.205E+00]  d Ewald  =-0.4753372E+00-0.385E-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     3.700463    1.098935
  FORCE total and by dimension   19.034106    2.968879
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.521067  see above
  kinetic energy EKIN   =        13.237623
  kin. lattice  EKIN_LAT=         0.000000  (temperature  342.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.283443 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1847: real time      0.2274
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135922.16 KBytes
  max/ min on nodes  :       6998.27       4317.90

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time      8.5837: real time      8.6916


--------------------------------------- Iteration    649(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.6931: real time      2.7116
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8159: real time      2.8353

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.2877425E-01  (-0.3372714E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1070248 magnetization 

  free energy =  -0.179949226033E+04  energy without entropy=  -0.179949226033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    649(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0823: real time      0.0880
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2585: real time      0.2599
  RMM-DIIS:  cpu time      1.0186: real time      1.0255
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4799: real time      1.4945

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1903606E-02  (-0.2027299E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1069326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5554
  0.5554

  free energy =  -0.179949416393E+04  energy without entropy=  -0.179949416393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    649(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2259: real time      0.2273
  RMM-DIIS:  cpu time      1.2066: real time      1.2152
    ORTHCH:  cpu time      0.0565: real time      0.0567
       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      1.6120: real time      1.6229

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4672057E-03  (-0.4688651E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1067876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8208
  0.8208  0.8208

  free energy =  -0.179949463114E+04  energy without entropy=  -0.179949463114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    649(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      0.9023: real time      0.9081
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2575: real time      1.2655

 eigenvalue-minimisations  :  1286
 total energy-change (2. order) :-0.2095365E-04  (-0.6296257E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1067876 magnetization 

  free energy =  -0.179949465209E+04  energy without entropy=  -0.179949465209E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0495
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6400: real time      0.6438
    FORCOR:  cpu time      0.1012: real time      0.1015
    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  =     -1799.49465209 eV

  energy  without entropy=    -1799.49465209  energy(sigma->0) =    -1799.49465209
 
 d Force =-0.2672878E-01[-0.869E-01, 0.335E-01]  d Energy =-0.2641447E-01-0.314E-03
 d Force =-0.3346634E+00[-0.603E+00,-0.664E-01]  d Ewald  =-0.3346452E+00-0.182E-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     3.722332    1.098863
  FORCE total and by dimension   19.032866    3.112744
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.494652  see above
  kinetic energy EKIN   =        13.210892
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.283760 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1913: real time      0.1989
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135911.81 KBytes
  max/ min on nodes  :       6999.30       4316.69

    ORTHCH:  cpu time      0.2227: real time      0.2239
     LOOP+:  cpu time      8.5615: real time      8.6323


--------------------------------------- Iteration    650(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7847: real time      2.8042
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9079: real time      2.9283

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1768047E-01  (-0.2533653E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1073777 magnetization 

  free energy =  -0.179947695067E+04  energy without entropy=  -0.179947695067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    650(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2307: real time      0.2323
  RMM-DIIS:  cpu time      1.0153: real time      1.0218
    ORTHCH:  cpu time      0.0563: real time      0.0566
       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      1.4266: real time      1.4358

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1718271E-02  (-0.1805782E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1076882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5558
  0.5558

  free energy =  -0.179947866894E+04  energy without entropy=  -0.179947866894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    650(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2297: real time      0.2310
  RMM-DIIS:  cpu time      1.2168: real time      1.2254
    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      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6272: real time      1.6381

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4303928E-03  (-0.4318234E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1078909 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7164
  0.7164  0.7164

  free energy =  -0.179947909933E+04  energy without entropy=  -0.179947909933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    650(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2301: real time      0.2317
  RMM-DIIS:  cpu time      0.8604: real time      0.8658
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2168: real time      1.2246

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.2325777E-04  (-0.5303294E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1078909 magnetization 

  free energy =  -0.179947912259E+04  energy without entropy=  -0.179947912259E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0496
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5780: real time      0.5812
    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  =     -1799.47912259 eV

  energy  without entropy=    -1799.47912259  energy(sigma->0) =    -1799.47912259
 
 d Force =-0.1580887E-01[-0.761E-01, 0.445E-01]  d Energy =-0.1552950E-01-0.279E-03
 d Force =-0.1815242E+00[-0.449E+00, 0.861E-01]  d Ewald  =-0.1815179E+00-0.630E-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     3.886985    1.097916
  FORCE total and by dimension   19.016463    3.305698
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.479123  see above
  kinetic energy EKIN   =        13.195015
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.284107 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   346.044
 mean temperature <T/S>/<1/S>  :   346.044

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1896: real time      0.2687
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135906.99 KBytes
  max/ min on nodes  :       7001.93       4312.06

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.5115: real time      8.6492


--------------------------------------- Iteration    651(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0106: real time      0.0107
     EDDAV:  cpu time      2.7800: real time      2.7984
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9035: real time      2.9227

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.7739669E-02  (-0.2392456E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1083233 magnetization 

  free energy =  -0.179947135966E+04  energy without entropy=  -0.179947135966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    651(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0938
    SETDIJ:  cpu time      0.0255: real time      0.0256
    EDDIAG:  cpu time      0.2540: real time      0.2560
  RMM-DIIS:  cpu time      1.0195: real time      1.0264
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5020: real time      1.5119

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1631196E-02  (-0.1688690E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1085798 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6461
  0.6461

  free energy =  -0.179947299086E+04  energy without entropy=  -0.179947299086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    651(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2315: real time      0.2329
  RMM-DIIS:  cpu time      1.2668: real time      1.2770
    ORTHCH:  cpu time      0.0661: real time      0.0664
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0489: real time      0.0492
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6876: real time      1.7003

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4278562E-03  (-0.4284064E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1086318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6516
  0.6516  0.6516

  free energy =  -0.179947341871E+04  energy without entropy=  -0.179947341871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    651(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2320: real time      0.2334
  RMM-DIIS:  cpu time      0.8340: real time      0.8398
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1930: real time      1.2011

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.3016422E-04  (-0.4610205E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1086318 magnetization 

  free energy =  -0.179947344888E+04  energy without entropy=  -0.179947344888E+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      0.5798: real time      0.5831
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1799.47344888 eV

  energy  without entropy=    -1799.47344888  energy(sigma->0) =    -1799.47344888
 
 d Force =-0.5953257E-02[-0.667E-01, 0.548E-01]  d Energy =-0.5673711E-02-0.280E-03
 d Force =-0.2565774E-01[-0.294E+00, 0.243E+00]  d Ewald  =-0.2567850E-01 0.208E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: 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     4.025365    1.096388
  FORCE total and by dimension   18.989995    3.456215
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.473449  see above
  kinetic energy EKIN   =        13.188941
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.284507 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1840: real time      0.2242
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135912.56 KBytes
  max/ min on nodes  :       7005.21       4313.79

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.6156: real time      8.7243


--------------------------------------- Iteration    652(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7510: real time      2.7704
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8776: real time      2.8978

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6867826E-04  (-0.2762502E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1089210 magnetization 

  free energy =  -0.179947348739E+04  energy without entropy=  -0.179947348739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    652(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0614
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      1.0557: real time      1.0630
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4661: real time      1.4767

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1708922E-02  (-0.1809857E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1094653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7791
  0.7791

  free energy =  -0.179947519631E+04  energy without entropy=  -0.179947519631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    652(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2286: real time      0.2305
  RMM-DIIS:  cpu time      1.2240: real time      1.2325
    ORTHCH:  cpu time      0.0856: real time      0.0860
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6624: real time      1.6740

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4420371E-03  (-0.4401445E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1096736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7164
  0.7164  0.7164

  free energy =  -0.179947563835E+04  energy without entropy=  -0.179947563835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    652(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0699: real time      0.0704
    SETDIJ:  cpu time      0.0139: real time      0.0139
    EDDIAG:  cpu time      0.2724: real time      0.2741
  RMM-DIIS:  cpu time      0.8671: real time      0.8732
    ORTHCH:  cpu time      0.0557: real time      0.0561
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2799: real time      1.2887

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.3331163E-04  (-0.4995517E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1096736 magnetization 

  free energy =  -0.179947567166E+04  energy without entropy=  -0.179947567166E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0498
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5768: real time      0.5801
    FORCOR:  cpu time      0.1003: real time      0.1007
    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  =     -1799.47567166 eV

  energy  without entropy=    -1799.47567166  energy(sigma->0) =    -1799.47567166
 
 d Force = 0.1960424E-02[-0.593E-01, 0.632E-01]  d Energy = 0.2222785E-02-0.262E-03
 d Force = 0.1233649E+00[-0.147E+00, 0.394E+00]  d Ewald  = 0.1233226E+00 0.424E-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     4.105143    1.094171
  FORCE total and by dimension   18.951598    3.551319
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.475672  see above
  kinetic energy EKIN   =        13.190734
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.284937 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1903: real time      0.2034
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135911.02 KBytes
  max/ min on nodes  :       7006.52       4312.37

    ORTHCH:  cpu time      0.2220: real time      0.2233
     LOOP+:  cpu time      8.6176: real time      8.7107


--------------------------------------- Iteration    653(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.7089: real time      2.7275
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8327: real time      2.8521

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.5331671E-02  (-0.2540321E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1099240 magnetization 

  free energy =  -0.179948097002E+04  energy without entropy=  -0.179948097002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    653(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0720: real time      0.0734
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2817: real time      0.2835
  RMM-DIIS:  cpu time      1.0641: real time      1.0714
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5389: real time      1.5501

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1758283E-02  (-0.1831901E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1102913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6952
  0.6952

  free energy =  -0.179948272830E+04  energy without entropy=  -0.179948272830E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    653(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0265: real time      0.0266
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.2024: real time      1.2118
    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      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6273: real time      1.6392

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4467483E-03  (-0.4477893E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1103811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6099
  0.6099  0.6099

  free energy =  -0.179948317505E+04  energy without entropy=  -0.179948317505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    653(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2303: real time      0.2316
  RMM-DIIS:  cpu time      0.8583: real time      0.8642
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2159: real time      1.2240

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.3794461E-04  (-0.5049967E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1103811 magnetization 

  free energy =  -0.179948321300E+04  energy without entropy=  -0.179948321300E+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      0.5803: real time      0.5836
    FORCOR:  cpu time      0.1014: real time      0.1017
    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  =     -1799.48321300 eV

  energy  without entropy=    -1799.48321300  energy(sigma->0) =    -1799.48321300
 
 d Force = 0.7244408E-02[-0.548E-01, 0.692E-01]  d Energy = 0.7541336E-02-0.297E-03
 d Force = 0.2568495E+00[-0.168E-01, 0.531E+00]  d Ewald  = 0.2567910E+00 0.585E-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     4.125317    1.091570
  FORCE total and by dimension   18.906551    3.591381
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.483213  see above
  kinetic energy EKIN   =        13.197780
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.285433 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1915: real time      0.1994
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135919.23 KBytes
  max/ min on nodes  :       7007.58       4309.91

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.5558: real time      8.6231


--------------------------------------- Iteration    654(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7311: real time      2.7504
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8568: real time      2.8770

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.7498741E-02  (-0.2174732E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1104057 magnetization 

  free energy =  -0.179949067379E+04  energy without entropy=  -0.179949067379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    654(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      1.0154: real time      1.0223
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4241: real time      1.4333

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1731720E-02  (-0.1802402E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1111801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5617
  0.5617

  free energy =  -0.179949240551E+04  energy without entropy=  -0.179949240551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    654(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2260: real time      0.2274
  RMM-DIIS:  cpu time      1.2125: real time      1.2206
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6168: real time      1.6274

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4581115E-03  (-0.4641372E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1115713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6084
  0.6084  0.6084

  free energy =  -0.179949286363E+04  energy without entropy=  -0.179949286363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    654(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2260: real time      0.2274
  RMM-DIIS:  cpu time      0.8809: real time      0.8871
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2339: real time      1.2424

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.2567560E-04  (-0.4936215E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1115713 magnetization 

  free energy =  -0.179949288930E+04  energy without entropy=  -0.179949288930E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0503
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5775: real time      0.5810
    FORCOR:  cpu time      0.1024: 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  =     -1799.49288930 eV

  energy  without entropy=    -1799.49288930  energy(sigma->0) =    -1799.49288930
 
 d Force = 0.9373510E-02[-0.535E-01, 0.722E-01]  d Energy = 0.9676304E-02-0.303E-03
 d Force = 0.3674826E+00[ 0.901E-01, 0.645E+00]  d Ewald  = 0.3674049E+00 0.777E-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     4.086256    1.089006
  FORCE total and by dimension   18.862140    3.575213
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.492889  see above
  kinetic energy EKIN   =        13.206942
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.285947 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1849: real time      0.2303
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135902.34 KBytes
  max/ min on nodes  :       7007.74       4308.62

    ORTHCH:  cpu time      0.2225: real time      0.2238
     LOOP+:  cpu time      8.4603: real time      8.5657


--------------------------------------- Iteration    655(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.7881: real time      2.8064
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.0503: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9132: real time      2.9326

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.6464265E-02  (-0.2420987E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1119735 magnetization 

  free energy =  -0.179949932789E+04  energy without entropy=  -0.179949932789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    655(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2331: real time      0.2345
  RMM-DIIS:  cpu time      1.0206: real time      1.0277
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4335: real time      1.4431

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1644960E-02  (-0.1764308E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1123818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5724
  0.5724

  free energy =  -0.179950097285E+04  energy without entropy=  -0.179950097285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    655(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2309: real time      0.2327
  RMM-DIIS:  cpu time      1.2049: real time      1.2135
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6155: real time      1.6269

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4151460E-03  (-0.4227298E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1124644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7639
  0.7639  0.7639

  free energy =  -0.179950138800E+04  energy without entropy=  -0.179950138800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    655(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      0.8982: real time      0.9045
    ORTHCH:  cpu time      0.0546: real time      0.0549
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.2553: real time      1.2638

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.1117653E-04  (-0.5275441E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1124644 magnetization 

  free energy =  -0.179950139917E+04  energy without entropy=  -0.179950139917E+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      0.5793: real time      0.5825
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.50139917 eV

  energy  without entropy=    -1799.50139917  energy(sigma->0) =    -1799.50139917
 
 d Force = 0.8262562E-02[-0.553E-01, 0.718E-01]  d Energy = 0.8509872E-02-0.247E-03
 d Force = 0.4496066E+00[ 0.168E+00, 0.731E+00]  d Ewald  = 0.4495090E+00 0.976E-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     3.982437    1.086849
  FORCE total and by dimension   18.824769    3.498043
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.501399  see above
  kinetic energy EKIN   =        13.215003
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.286396 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1935: real time      0.2003
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135910.78 KBytes
  max/ min on nodes  :       7011.63       4307.38

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.5575: real time      8.6245


--------------------------------------- Iteration    656(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0607
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      2.7676: real time      2.7867
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0805: real time      0.0808
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9222: real time      2.9427

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2402878E-02  (-0.2585355E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1127683 magnetization 

  free energy =  -0.179950379087E+04  energy without entropy=  -0.179950379086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    656(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0831
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2608: real time      0.2623
  RMM-DIIS:  cpu time      1.0186: real time      1.0255
    ORTHCH:  cpu time      0.0560: real time      0.0563
       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      1.4762: real time      1.4913

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1688468E-02  (-0.1813128E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1137048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5774
  0.5774

  free energy =  -0.179950547934E+04  energy without entropy=  -0.179950547933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    656(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2301: real time      0.2317
  RMM-DIIS:  cpu time      1.2065: real time      1.2145
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6156: real time      1.6263

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4201722E-03  (-0.4282166E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1141375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7662
  0.7662  0.7662

  free energy =  -0.179950589951E+04  energy without entropy=  -0.179950589950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    656(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2321: real time      0.2335
  RMM-DIIS:  cpu time      0.9272: real time      0.9334
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2870: real time      1.2954

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.1256670E-04  (-0.5506197E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1141375 magnetization 

  free energy =  -0.179950591208E+04  energy without entropy=  -0.179950591207E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0489: real time      0.0491
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5902: real time      0.5936
    FORCOR:  cpu time      0.1024: real time      0.1043
    FORHAR:  cpu time      0.0506: real time      0.0586
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.50591208 eV

  energy  without entropy=    -1799.50591207  energy(sigma->0) =    -1799.50591208
 
 d Force = 0.4215748E-02[-0.599E-01, 0.684E-01]  d Energy = 0.4512907E-02-0.297E-03
 d Force = 0.4999118E+00[ 0.215E+00, 0.785E+00]  d Ewald  = 0.4998014E+00 0.110E-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     3.824658    1.085411
  FORCE total and by dimension   18.799870    3.370883
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0006: real time      0.0006

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.505912  see above
  kinetic energy EKIN   =        13.219041
  kin. lattice  EKIN_LAT=         0.000000  (temperature  342.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.286871 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2136: real time      0.2588
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135911.31 KBytes
  max/ min on nodes  :       7012.43       4307.16

    ORTHCH:  cpu time      0.2340: real time      0.2353
     LOOP+:  cpu time      8.6860: real time      8.8059


--------------------------------------- Iteration    657(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.7074: real time      2.7262
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8303: real time      2.8499

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.4325462E-02  (-0.2274968E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1144624 magnetization 

  free energy =  -0.179950157405E+04  energy without entropy=  -0.179950157397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    657(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2335: real time      0.2349
  RMM-DIIS:  cpu time      1.0248: real time      1.0318
    ORTHCH:  cpu time      0.0564: real time      0.0568
       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      1.4373: real time      1.4470

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1857658E-02  (-0.1954879E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1151984 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6109
  0.6109

  free energy =  -0.179950343171E+04  energy without entropy=  -0.179950343163E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    657(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2322: real time      0.2339
  RMM-DIIS:  cpu time      1.2256: real time      1.2343
    ORTHCH:  cpu time      0.0560: real time      0.0563
       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      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6377: real time      1.6492

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.5032431E-03  (-0.5072275E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1154349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6729
  0.6729  0.6729

  free energy =  -0.179950393495E+04  energy without entropy=  -0.179950393487E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    657(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      0.8655: real time      0.8714
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.2240: real time      1.2323

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.2872120E-04  (-0.5516444E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1154349 magnetization 

  free energy =  -0.179950396367E+04  energy without entropy=  -0.179950396359E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0502
    FORLOC:  cpu time      0.0388: real time      0.0389
    FORNL :  cpu time      0.5818: real time      0.5851
    FORCOR:  cpu time      0.1011: 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  =     -1799.50396367 eV

  energy  without entropy=    -1799.50396359  energy(sigma->0) =    -1799.50396363
 
 d Force =-0.2216070E-02[-0.667E-01, 0.623E-01]  d Energy =-0.1948407E-02-0.268E-03
 d Force = 0.5167868E+00[ 0.228E+00, 0.806E+00]  d Ewald  = 0.5166658E+00 0.121E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0746: 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     3.621378    1.085076
  FORCE total and by dimension   18.794065    3.199096
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.503964  see above
  kinetic energy EKIN   =        13.216686
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.287277 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1916: real time      0.1995
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135915.80 KBytes
  max/ min on nodes  :       7014.74       4307.80

    ORTHCH:  cpu time      0.2202: real time      0.2215
     LOOP+:  cpu time      8.4697: real time      8.5380


--------------------------------------- Iteration    658(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7362: real time      2.7554
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0679: real time      0.0681
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8764: real time      2.8964

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.1252862E-01  (-0.2467138E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1159572 magnetization 

  free energy =  -0.179949140634E+04  energy without entropy=  -0.179949140577E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    658(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0841: real time      0.0847
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2286: real time      0.2299
  RMM-DIIS:  cpu time      1.0163: real time      1.0233
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0580: real time      0.0582
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4581: real time      1.4676

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1799080E-02  (-0.1906788E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1168407 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7071
  0.7071

  free energy =  -0.179949320542E+04  energy without entropy=  -0.179949320484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    658(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      1.2613: real time      1.2698
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6710: real time      1.6820

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4749979E-03  (-0.4741707E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1172405 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6537
  0.6537  0.6537

  free energy =  -0.179949368041E+04  energy without entropy=  -0.179949367985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    658(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2317: real time      0.2330
  RMM-DIIS:  cpu time      0.8570: real time      0.8629
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.2158: real time      1.2239

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.3147010E-04  (-0.5205084E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1172405 magnetization 

  free energy =  -0.179949371188E+04  energy without entropy=  -0.179949371133E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0517
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5767: real time      0.5801
    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  =     -1799.49371188 eV

  energy  without entropy=    -1799.49371133  energy(sigma->0) =    -1799.49371160
 
 d Force =-0.1056054E-01[-0.755E-01, 0.544E-01]  d Energy =-0.1025179E-01-0.309E-03
 d Force = 0.5005297E+00[ 0.209E+00, 0.792E+00]  d Ewald  = 0.5004051E+00 0.125E-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     3.374605    1.085806
  FORCE total and by dimension   18.806711    2.984944
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.493712  see above
  kinetic energy EKIN   =        13.206033
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.287679 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1864: real time      0.2230
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135921.34 KBytes
  max/ min on nodes  :       7016.77       4306.22

    ORTHCH:  cpu time      0.2249: real time      0.2261
     LOOP+:  cpu time      8.5549: real time      8.6506


--------------------------------------- Iteration    659(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.8205: real time      2.8398
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9450: real time      2.9651

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.2184970E-01  (-0.2489792E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1183776 magnetization 

  free energy =  -0.179947183072E+04  energy without entropy=  -0.179947182748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    659(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0617
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2309: real time      0.2325
  RMM-DIIS:  cpu time      1.0569: real time      1.0645
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4669: real time      1.4782

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1694437E-02  (-0.1800762E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1188602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7054
  0.7054

  free energy =  -0.179947352515E+04  energy without entropy=  -0.179947352184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    659(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2288: real time      0.2304
  RMM-DIIS:  cpu time      1.2415: real time      1.2568
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6502: real time      1.6682

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4047142E-03  (-0.4064607E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1189624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6418
  0.6418  0.6418

  free energy =  -0.179947392987E+04  energy without entropy=  -0.179947392662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    659(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      0.9026: real time      0.9087
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2571: real time      1.2654

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.3085147E-04  (-0.5014906E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1189624 magnetization 

  free energy =  -0.179947396072E+04  energy without entropy=  -0.179947395750E+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      0.5788: real time      0.5822
    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  =     -1799.47396072 eV

  energy  without entropy=    -1799.47395750  energy(sigma->0) =    -1799.47395911
 
 d Force =-0.2000932E-01[-0.849E-01, 0.449E-01]  d Energy =-0.1975116E-01-0.258E-03
 d Force = 0.4526744E+00[ 0.159E+00, 0.747E+00]  d Ewald  = 0.4525530E+00 0.121E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: 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     3.092867    1.087938
  FORCE total and by dimension   18.843636    2.738604
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.473961  see above
  kinetic energy EKIN   =        13.185984
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.287977 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1889: real time      0.2006
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135926.26 KBytes
  max/ min on nodes  :       7018.45       4303.41

    ORTHCH:  cpu time      0.2242: real time      0.2254
     LOOP+:  cpu time      8.6534: real time      8.7367


--------------------------------------- Iteration    660(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7470: real time      2.7679
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8705: real time      2.8923

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.3133489E-01  (-0.2203689E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1201489 magnetization 

  free energy =  -0.179944259497E+04  energy without entropy=  -0.179944258012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    660(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0619
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.0616: real time      1.0692
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4693: real time      1.4804

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1676644E-02  (-0.1780741E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1208340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6313
  0.6313

  free energy =  -0.179944427162E+04  energy without entropy=  -0.179944425668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    660(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2265: real time      0.2282
  RMM-DIIS:  cpu time      1.2069: real time      1.2165
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6129: real time      1.6251

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3998830E-03  (-0.4050241E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1210988 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6460
  0.6460  0.6460

  free energy =  -0.179944467150E+04  energy without entropy=  -0.179944465677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    660(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2255: real time      0.2271
  RMM-DIIS:  cpu time      0.8453: real time      0.8514
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1981: real time      1.2064

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.2511892E-04  (-0.5174780E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1210988 magnetization 

  free energy =  -0.179944469662E+04  energy without entropy=  -0.179944468194E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5799: real time      0.5834
    FORCOR:  cpu time      0.1001: real time      0.1005
    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  =     -1799.44469662 eV

  energy  without entropy=    -1799.44468194  energy(sigma->0) =    -1799.44468928
 
 d Force =-0.2959593E-01[-0.944E-01, 0.352E-01]  d Energy =-0.2926410E-01-0.332E-03
 d Force = 0.3757655E+00[ 0.799E-01, 0.672E+00]  d Ewald  = 0.3756619E+00 0.104E-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     3.056646    1.091116
  FORCE total and by dimension   18.898682    2.549611
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.444697  see above
  kinetic energy EKIN   =        13.156397
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.288299 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   341.493
 mean temperature <T/S>/<1/S>  :   341.493

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1968: real time      0.2122
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135931.89 KBytes
  max/ min on nodes  :       7021.78       4305.68

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.4945: real time      8.5746


--------------------------------------- Iteration    661(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.6893: real time      2.7072
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8134: real time      2.8321

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.4062736E-01  (-0.2667518E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1228661 magnetization 

  free energy =  -0.179940404414E+04  energy without entropy=  -0.179940399073E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    661(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.0183: real time      1.0250
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0499: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4291: real time      1.4383

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1793522E-02  (-0.1934800E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1229876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6035
  0.6035

  free energy =  -0.179940583766E+04  energy without entropy=  -0.179940578336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    661(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      1.2073: real time      1.2173
    ORTHCH:  cpu time      0.0559: real time      0.0561
       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      1.6159: real time      1.6282

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4283102E-03  (-0.4350992E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1228768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7310
  0.7310  0.7310

  free energy =  -0.179940626597E+04  energy without entropy=  -0.179940621250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    661(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      0.9117: real time      0.9188
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2689: real time      1.2782

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.1338447E-04  (-0.5655488E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1228768 magnetization 

  free energy =  -0.179940627936E+04  energy without entropy=  -0.179940622631E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0490: real time      0.0493
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5792: real time      0.5824
    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  =     -1799.40627936 eV

  energy  without entropy=    -1799.40622631  energy(sigma->0) =    -1799.40625283
 
 d Force =-0.3862947E-01[-0.103E+00, 0.258E-01]  d Energy =-0.3841726E-01-0.212E-03
 d Force = 0.2726561E+00[-0.247E-01, 0.570E+00]  d Ewald  = 0.2725586E+00 0.975E-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     3.115208    1.095321
  FORCE total and by dimension   18.971519    2.595313
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.406279  see above
  kinetic energy EKIN   =        13.117817
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.288462 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1838: real time      0.2241
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135935.38 KBytes
  max/ min on nodes  :       7022.36       4306.40

    ORTHCH:  cpu time      0.2298: real time      0.2311
     LOOP+:  cpu time      8.4624: real time      8.5613


--------------------------------------- Iteration    662(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0616
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.7803: real time      2.7991
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9046: real time      2.9242

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.4900943E-01  (-0.2276174E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1239576 magnetization 

  free energy =  -0.179935725654E+04  energy without entropy=  -0.179935710419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    662(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0609
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      1.0236: real time      1.0307
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4330: real time      1.4425

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.2119518E-02  (-0.2288322E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1247989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6089
  0.6089

  free energy =  -0.179935937606E+04  energy without entropy=  -0.179935922309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    662(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      1.2211: real time      1.2295
    ORTHCH:  cpu time      0.0548: real time      0.0553
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6283: real time      1.6394

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5886501E-03  (-0.5961307E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1251580 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7520
  0.7520  0.7520

  free energy =  -0.179935996471E+04  energy without entropy=  -0.179935981340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    662(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0294: real time      0.0295
    EDDIAG:  cpu time      0.2403: real time      0.2419
  RMM-DIIS:  cpu time      0.9059: real time      0.9127
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2915: real time      1.3006

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.2094502E-04  (-0.6789817E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1251580 magnetization 

  free energy =  -0.179935998566E+04  energy without entropy=  -0.179935983456E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5788: real time      0.5856
    FORCOR:  cpu time      0.0993: real time      0.1039
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.35998566 eV

  energy  without entropy=    -1799.35983456  energy(sigma->0) =    -1799.35991011
 
 d Force =-0.4652287E-01[-0.111E+00, 0.175E-01]  d Energy =-0.4629370E-01-0.229E-03
 d Force = 0.1463325E+00[-0.152E+00, 0.445E+00]  d Ewald  = 0.1462687E+00 0.638E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0751: 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     3.202055    1.100243
  FORCE total and by dimension   19.056761    2.623514
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.359986  see above
  kinetic energy EKIN   =        13.071376
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.288610 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1854: real time      0.2320
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135930.75 KBytes
  max/ min on nodes  :       7026.45       4308.14

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.5851: real time      8.7010


--------------------------------------- Iteration    663(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7546: real time      2.7731
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8799: real time      2.8992

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5512794E-01  (-0.3288814E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1267541 magnetization 

  free energy =  -0.179930483677E+04  energy without entropy=  -0.179930449154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    663(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0941: real time      0.0985
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2239: real time      0.2253
  RMM-DIIS:  cpu time      1.0170: real time      1.0240
    ORTHCH:  cpu time      0.0559: real time      0.0563
       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      1.4558: real time      1.4692

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2045217E-02  (-0.2238141E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1269875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6717
  0.6717

  free energy =  -0.179930688199E+04  energy without entropy=  -0.179930652869E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    663(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0590
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2263: real time      0.2277
  RMM-DIIS:  cpu time      1.2104: real time      1.2189
    ORTHCH:  cpu time      0.0559: real time      0.0562
       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      1.6155: real time      1.6267

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.5507491E-03  (-0.5507223E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1268640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7847
  0.7847  0.7847

  free energy =  -0.179930743273E+04  energy without entropy=  -0.179930708531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    663(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2259: real time      0.2273
  RMM-DIIS:  cpu time      0.9571: real time      0.9722
    ORTHCH:  cpu time      0.0556: real time      0.0560
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3107: real time      1.3279

 eigenvalue-minimisations  :  1301
 total energy-change (2. order) :-0.2109776E-04  (-0.6880685E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1268640 magnetization 

  free energy =  -0.179930745383E+04  energy without entropy=  -0.179930710733E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0493: real time      0.0496
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6181: real time      0.6221
    FORCOR:  cpu time      0.1015: 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  =     -1799.30745383 eV

  energy  without entropy=    -1799.30710733  energy(sigma->0) =    -1799.30728058
 
 d Force =-0.5278098E-01[-0.116E+00, 0.106E-01]  d Energy =-0.5253182E-01-0.249E-03
 d Force =-0.6503066E-03[-0.301E+00, 0.300E+00]  d Ewald  =-0.6879229E-03 0.376E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0746: real time      0.0749


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.272992    1.105723
  FORCE total and by dimension   19.151688    2.634760
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.307454  see above
  kinetic energy EKIN   =        13.018698
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.288756 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1914: real time      0.1987
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135929.52 KBytes
  max/ min on nodes  :       7029.29       4308.61

    ORTHCH:  cpu time      0.2230: real time      0.2244
     LOOP+:  cpu time      8.6357: real time      8.7158


--------------------------------------- Iteration    664(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.6497: real time      2.6692
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.7730: real time      2.7934

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.5922955E-01  (-0.3266818E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1282780 magnetization 

  free energy =  -0.179924820318E+04  energy without entropy=  -0.179924755847E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    664(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0604
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.0191: real time      1.0257
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4332: real time      1.4426

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1976521E-02  (-0.2103680E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1286843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7194
  0.7194

  free energy =  -0.179925017970E+04  energy without entropy=  -0.179924952502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    664(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2324: real time      0.2342
  RMM-DIIS:  cpu time      1.2102: real time      1.2185
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6236: real time      1.6348

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4894916E-03  (-0.4818728E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1287884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6765
  0.6765  0.6765

  free energy =  -0.179925066920E+04  energy without entropy=  -0.179925001926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    664(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0618
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      0.8781: real time      0.8840
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2363: real time      1.2447

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.4022082E-04  (-0.6202057E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1287884 magnetization 

  free energy =  -0.179925070942E+04  energy without entropy=  -0.179925005805E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0489: real time      0.0491
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5800: real time      0.5832
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.25070942 eV

  energy  without entropy=    -1799.25005805  energy(sigma->0) =    -1799.25038374
 
 d Force =-0.5700091E-01[-0.120E+00, 0.581E-02]  d Energy =-0.5674442E-01-0.256E-03
 d Force =-0.1664030E+00[-0.469E+00, 0.136E+00]  d Ewald  =-0.1664128E+00 0.983E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0745: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.328680    1.111132
  FORCE total and by dimension   19.245375    2.629678
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.250709  see above
  kinetic energy EKIN   =        12.961802
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.288907 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1842: real time      0.2161
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135937.41 KBytes
  max/ min on nodes  :       7027.99       4309.73

    ORTHCH:  cpu time      0.2227: real time      0.2240
     LOOP+:  cpu time      8.3931: real time      8.4901


--------------------------------------- Iteration    665(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7340: real time      2.7526
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8572: real time      2.8766

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.6143414E-01  (-0.2358885E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1294484 magnetization 

  free energy =  -0.179918923506E+04  energy without entropy=  -0.179918821122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    665(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0785
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2256: real time      0.2270
  RMM-DIIS:  cpu time      1.0250: 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      0.0497: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4488: real time      1.4581

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1890544E-02  (-0.1979753E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1299923 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6697
  0.6697

  free energy =  -0.179919112560E+04  energy without entropy=  -0.179919005496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    665(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2325: real time      0.2358
  RMM-DIIS:  cpu time      1.2819: real time      1.2906
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6946: real time      1.7076

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.5022483E-03  (-0.5039107E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1299209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5740
  0.5740  0.5740

  free energy =  -0.179919162785E+04  energy without entropy=  -0.179919058188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    665(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      0.8463: real time      0.8522
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2012: real time      1.2093

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.3789194E-04  (-0.5406017E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1299209 magnetization 

  free energy =  -0.179919166574E+04  energy without entropy=  -0.179919061333E+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      0.5820: real time      0.5855
    FORCOR:  cpu time      0.1004: real time      0.1007
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.19166574 eV

  energy  without entropy=    -1799.19061333  energy(sigma->0) =    -1799.19113954
 
 d Force =-0.5938499E-01[-0.122E+00, 0.304E-02]  d Energy =-0.5904367E-01-0.341E-03
 d Force =-0.3496780E+00[-0.655E+00,-0.448E-01]  d Ewald  =-0.3496469E+00-0.310E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.368995    1.116215
  FORCE total and by dimension   19.333405    2.607931
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.191666  see above
  kinetic energy EKIN   =        12.902514
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.289152 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1927: real time      0.2014
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135933.97 KBytes
  max/ min on nodes  :       7026.73       4311.27

    ORTHCH:  cpu time      0.2229: real time      0.2243
     LOOP+:  cpu time      8.5427: real time      8.6129


--------------------------------------- Iteration    666(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8179: real time      2.8420
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0765: real time      0.0767
    MIXING:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      2.9698: real time      2.9948

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.6232448E-01  (-0.2778181E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1302558 magnetization 

  free energy =  -0.179912930337E+04  energy without entropy=  -0.179912784759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    666(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0630
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2315: real time      0.2331
  RMM-DIIS:  cpu time      1.0154: real time      1.0228
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4277: real time      1.4388

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1895997E-02  (-0.2023954E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1309367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6556
  0.6556

  free energy =  -0.179913119937E+04  energy without entropy=  -0.179912969041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    666(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      1.2651: real time      1.2779
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6725: real time      1.6878

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.5066032E-03  (-0.5100025E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1308871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6784
  0.6784  0.6784

  free energy =  -0.179913170597E+04  energy without entropy=  -0.179913022841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    666(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2637: real time      0.2652
  RMM-DIIS:  cpu time      0.9049: real time      0.9110
    ORTHCH:  cpu time      0.0544: real time      0.0547
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.2961: real time      1.3045

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.2448192E-04  (-0.5534621E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1308871 magnetization 

  free energy =  -0.179913173045E+04  energy without entropy=  -0.179913023072E+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      0.5778: real time      0.5811
    FORCOR:  cpu time      0.1007: real time      0.1010
    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  =     -1799.13173045 eV

  energy  without entropy=    -1799.13023072  energy(sigma->0) =    -1799.13098059
 
 d Force =-0.6027960E-01[-0.122E+00, 0.181E-02]  d Energy =-0.5993529E-01-0.344E-03
 d Force =-0.5498713E+00[-0.858E+00,-0.241E+00]  d Ewald  =-0.5498040E+00-0.673E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: 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     3.393827    1.120846
  FORCE total and by dimension   19.413628    2.567371
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.131730  see above
  kinetic energy EKIN   =        12.842314
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.289416 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1841: real time      0.2239
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135939.98 KBytes
  max/ min on nodes  :       7028.05       4312.41

    ORTHCH:  cpu time      0.2209: real time      0.2222
     LOOP+:  cpu time      8.6932: real time      8.8057


--------------------------------------- Iteration    667(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7867: real time      2.8079
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9105: real time      2.9326

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.6205738E-01  (-0.2890343E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1313464 magnetization 

  free energy =  -0.179906964858E+04  energy without entropy=  -0.179906775453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    667(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2840: real time      0.2856
  RMM-DIIS:  cpu time      1.0278: real time      1.0349
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4916: real time      1.5021

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1891468E-02  (-0.2055820E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1314062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6524
  0.6524

  free energy =  -0.179907154005E+04  energy without entropy=  -0.179906961962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    667(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2260: real time      0.2277
  RMM-DIIS:  cpu time      1.2121: real time      1.2210
    ORTHCH:  cpu time      0.0554: real time      0.0556
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6184: real time      1.6301

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.5098542E-03  (-0.5144198E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1311528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7467
  0.7467  0.7467

  free energy =  -0.179907204991E+04  energy without entropy=  -0.179907014140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    667(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2260: real time      0.2274
  RMM-DIIS:  cpu time      0.8790: real time      0.8852
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2343: real time      1.2428

 eigenvalue-minimisations  :  1265
 total energy-change (2. order) :-0.1874055E-04  (-0.6004998E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1311528 magnetization 

  free energy =  -0.179907206865E+04  energy without entropy=  -0.179907015393E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0393: real time      0.0394
    FORNL :  cpu time      0.5796: real time      0.5830
    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  =     -1799.07206865 eV

  energy  without entropy=    -1799.07015393  energy(sigma->0) =    -1799.07111129
 
 d Force =-0.5998399E-01[-0.122E+00, 0.189E-02]  d Energy =-0.5966180E-01-0.322E-03
 d Force =-0.7666688E+00[-0.108E+01,-0.453E+00]  d Ewald  =-0.7665662E+00-0.103E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.404794    1.124892
  FORCE total and by dimension   19.483695    2.508257
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.072069  see above
  kinetic energy EKIN   =        12.782386
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.289683 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1930: real time      0.2010
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135947.02 KBytes
  max/ min on nodes  :       7026.67       4314.59

    ORTHCH:  cpu time      0.2235: real time      0.2247
     LOOP+:  cpu time      8.5964: real time      8.6680


--------------------------------------- Iteration    668(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.6985: real time      2.7173
       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      2.8206: real time      2.8402

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.6118382E-01  (-0.3210951E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1309760 magnetization 

  free energy =  -0.179901086608E+04  energy without entropy=  -0.179900862818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    668(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2317: real time      0.2333
  RMM-DIIS:  cpu time      1.0205: real time      1.0273
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4329: real time      1.4423

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1868988E-02  (-0.2005084E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1313650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6397
  0.6397

  free energy =  -0.179901273507E+04  energy without entropy=  -0.179901044839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    668(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2315: real time      0.2329
  RMM-DIIS:  cpu time      1.2050: real time      1.2135
    ORTHCH:  cpu time      0.0562: real time      0.0565
       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      1.6161: real time      1.6270

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4555911E-03  (-0.4576148E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1311723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7079
  0.7079  0.7079

  free energy =  -0.179901319066E+04  energy without entropy=  -0.179901094149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    668(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2633: real time      0.2660
  RMM-DIIS:  cpu time      0.8978: real time      0.9037
    ORTHCH:  cpu time      0.0555: real time      0.0559
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2899: real time      1.2993

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.2368639E-04  (-0.5752617E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1311723 magnetization 

  free energy =  -0.179901321435E+04  energy without entropy=  -0.179901092801E+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      0.5839: real time      0.5872
    FORCOR:  cpu time      0.1017: real time      0.1021
    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  =     -1799.01321435 eV

  energy  without entropy=    -1799.01092801  energy(sigma->0) =    -1799.01207118
 
 d Force =-0.5916311E-01[-0.121E+00, 0.284E-02]  d Energy =-0.5885430E-01-0.309E-03
 d Force =-0.9996085E+00[-0.132E+01,-0.681E+00]  d Ewald  =-0.9994790E+00-0.130E-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     3.400268    1.128009
  FORCE total and by dimension   19.537696    2.428600
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.013214  see above
  kinetic energy EKIN   =        12.723251
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.289963 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1853: real time      0.2317
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135950.27 KBytes
  max/ min on nodes  :       7027.54       4317.18

    ORTHCH:  cpu time      0.2340: real time      0.2355
     LOOP+:  cpu time      8.5080: real time      8.6150


--------------------------------------- Iteration    669(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0820: real time      0.0825
    SETDIJ:  cpu time      0.0148: real time      0.0148
     EDDAV:  cpu time      3.3735: real time      3.3940
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.5223: real time      3.5437

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.6047696E-01  (-0.2812543E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1304873 magnetization 

  free energy =  -0.179895271370E+04  energy without entropy=  -0.179895018622E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    669(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2316: real time      0.2334
  RMM-DIIS:  cpu time      1.0232: real time      1.0304
    ORTHCH:  cpu time      0.0559: real time      0.0561
       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      1.4342: real time      1.4442

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1819940E-02  (-0.1954564E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1302061 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6425
  0.6425

  free energy =  -0.179895453364E+04  energy without entropy=  -0.179895206520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    669(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2304: real time      0.2328
  RMM-DIIS:  cpu time      1.2793: real time      1.2890
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6901: real time      1.7032

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4442945E-03  (-0.4458553E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1303058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6773
  0.6773  0.6773

  free energy =  -0.179895497794E+04  energy without entropy=  -0.179895246246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    669(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0101: real time      0.0109
    EDDIAG:  cpu time      0.2348: real time      0.2378
  RMM-DIIS:  cpu time      0.8591: real time      0.8658
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2215: real time      1.2327

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.2634621E-04  (-0.5593183E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1303058 magnetization 

  free energy =  -0.179895500428E+04  energy without entropy=  -0.179895253079E+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      0.5839
    FORCOR:  cpu time      0.1007: 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  =     -1798.95500428 eV

  energy  without entropy=    -1798.95253079  energy(sigma->0) =    -1798.95376754
 
 d Force =-0.5851449E-01[-0.121E+00, 0.376E-02]  d Energy =-0.5821007E-01-0.304E-03
 d Force =-0.1247598E+01[-0.157E+01,-0.922E+00]  d Ewald  =-0.1247445E+01-0.153E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0748: 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     3.387634    1.130484
  FORCE total and by dimension   19.580550    2.387288
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.955004  see above
  kinetic energy EKIN   =        12.664745
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.290259 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1857: real time      0.2237
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135949.90 KBytes
  max/ min on nodes  :       7029.48       4319.44

    ORTHCH:  cpu time      0.2223: real time      0.2236
     LOOP+:  cpu time      9.1990: real time      9.3021


--------------------------------------- Iteration    670(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7361: real time      2.7550
       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      2.8613: real time      2.8811

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.6085306E-01  (-0.3105487E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1282039 magnetization 

  free energy =  -0.179889412488E+04  energy without entropy=  -0.179889159232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    670(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0830
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      2.4507: real time      2.4631
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0603: real time      0.0605
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8882: real time      2.9083

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.2120677E-02  (-0.2301915E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1294709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6629
  0.6629

  free energy =  -0.179889624556E+04  energy without entropy=  -0.179889352687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    670(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2255: real time      0.2268
  RMM-DIIS:  cpu time      1.2819: real time      1.2907
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6857: real time      1.6970

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.5841887E-03  (-0.5853688E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1290855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6627
  0.6627  0.6627

  free energy =  -0.179889682974E+04  energy without entropy=  -0.179889426062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    670(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2274: real time      0.2290
  RMM-DIIS:  cpu time      0.8815: real time      0.8921
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.2377: real time      1.2507

 eigenvalue-minimisations  :  1265
 total energy-change (2. order) :-0.3383373E-04  (-0.6422650E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1290855 magnetization 

  free energy =  -0.179889686358E+04  energy without entropy=  -0.179889418616E+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      0.5788: real time      0.5821
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1798.89686358 eV

  energy  without entropy=    -1798.89418616  energy(sigma->0) =    -1798.89552487
 
 d Force =-0.5855439E-01[-0.121E+00, 0.421E-02]  d Energy =-0.5814071E-01-0.414E-03
 d Force =-0.1508467E+01[-0.184E+01,-0.118E+01]  d Ewald  =-0.1508294E+01-0.173E-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     3.364859    1.132294
  FORCE total and by dimension   19.611899    2.424687
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.896864  see above
  kinetic energy EKIN   =        12.606188
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.290675 eV

  maximum distance moved by ions :      0.19E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   332.974
 mean temperature <T/S>/<1/S>  :   332.974

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1932: real time      0.2341
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135943.98 KBytes
  max/ min on nodes  :       7029.45       4320.44

    ORTHCH:  cpu time      0.2212: real time      0.2225
     LOOP+:  cpu time     10.0106: real time     10.1295


--------------------------------------- Iteration    671(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.6901: real time      2.7080
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8127: real time      2.8315

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.6197013E-01  (-0.3887213E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1281379 magnetization 

  free energy =  -0.179883485962E+04  energy without entropy=  -0.179883216693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    671(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2323: real time      0.2337
  RMM-DIIS:  cpu time      1.0194: real time      1.0266
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4325: real time      1.4421

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2196418E-02  (-0.2357722E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1268257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6833
  0.6833

  free energy =  -0.179883705604E+04  energy without entropy=  -0.179883469319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    671(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.2164: real time      1.2248
    ORTHCH:  cpu time      0.0560: real time      0.0562
       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      1.6259: real time      1.6368

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.5494155E-03  (-0.5482232E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1275859 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5877
  0.5877  0.5877

  free energy =  -0.179883760545E+04  energy without entropy=  -0.179883499179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    671(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2291: real time      0.2304
  RMM-DIIS:  cpu time      0.8819: real time      0.8878
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2390: real time      1.2471

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) :-0.4590597E-04  (-0.6628713E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1275859 magnetization 

  free energy =  -0.179883765136E+04  energy without entropy=  -0.179883515015E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0500
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5802: real time      0.5835
    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  =     -1798.83765136 eV

  energy  without entropy=    -1798.83515015  energy(sigma->0) =    -1798.83640075
 
 d Force =-0.5962440E-01[-0.123E+00, 0.366E-02]  d Energy =-0.5921222E-01-0.412E-03
 d Force =-0.1778023E+01[-0.212E+01,-0.144E+01]  d Ewald  =-0.1777851E+01-0.172E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0942: real time      0.0946


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.329592    1.134039
  FORCE total and by dimension   19.642135    2.411927
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.837651  see above
  kinetic energy EKIN   =        12.546571
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.291080 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1963: real time      0.2060
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135934.90 KBytes
  max/ min on nodes  :       7028.95       4321.52

    ORTHCH:  cpu time      0.2236: real time      0.2250
     LOOP+:  cpu time      8.4724: real time      8.5405


--------------------------------------- Iteration    672(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8132: real time      2.8326
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9387: real time      2.9589

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.6381000E-01  (-0.3145245E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1250103 magnetization 

  free energy =  -0.179877379545E+04  energy without entropy=  -0.179877148107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    672(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0835: real time      0.0840
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      1.0216: real time      1.0284
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4522: real time      1.4616

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2093897E-02  (-0.2242605E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1261112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6530
  0.6530

  free energy =  -0.179877588935E+04  energy without entropy=  -0.179877336455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    672(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      1.2100: real time      1.2183
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6214: real time      1.6322

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.5085732E-03  (-0.5151611E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1253603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5994
  0.5994  0.5994

  free energy =  -0.179877639792E+04  energy without entropy=  -0.179877404291E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    672(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      0.8686: real time      0.8747
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2254: real time      1.2337

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.3398315E-04  (-0.5948680E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1253603 magnetization 

  free energy =  -0.179877643190E+04  energy without entropy=  -0.179877400794E+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      0.6231: real time      0.6339
    FORCOR:  cpu time      0.1018: real time      0.1021
    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  =     -1798.77643190 eV

  energy  without entropy=    -1798.77400794  energy(sigma->0) =    -1798.77521992
 
 d Force =-0.6160382E-01[-0.125E+00, 0.213E-02]  d Energy =-0.6121945E-01-0.384E-03
 d Force =-0.2051067E+01[-0.240E+01,-0.171E+01]  d Ewald  =-0.2050910E+01-0.156E-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     3.287886    1.135978
  FORCE total and by dimension   19.675714    2.506962
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.776432  see above
  kinetic energy EKIN   =        12.485003
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.291429 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1843: real time      0.2258
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135928.96 KBytes
  max/ min on nodes  :       7026.64       4322.86

    ORTHCH:  cpu time      0.2230: real time      0.2242
     LOOP+:  cpu time      8.6117: real time      8.7214


--------------------------------------- Iteration    673(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8405: real time      2.8613
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0491: real time      0.0493
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.9645: real time      2.9861

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.6634141E-01  (-0.2978014E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1235308 magnetization 

  free energy =  -0.179871005651E+04  energy without entropy=  -0.179870789313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    673(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0628
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.0539: real time      1.0609
    ORTHCH:  cpu time      0.0564: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4655: real time      1.4758

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2080352E-02  (-0.2281772E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1222130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6436
  0.6436

  free energy =  -0.179871213686E+04  energy without entropy=  -0.179871022533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    673(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2258: real time      0.2272
  RMM-DIIS:  cpu time      1.2100: real time      1.2185
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6158: real time      1.6267

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5198250E-03  (-0.5345936E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1225063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6379
  0.6379  0.6379

  free energy =  -0.179871265669E+04  energy without entropy=  -0.179871057793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    673(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      0.8802: real time      0.8864
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2371: real time      1.2455

 eigenvalue-minimisations  :  1261
 total energy-change (2. order) :-0.2665707E-04  (-0.6387853E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1225063 magnetization 

  free energy =  -0.179871268334E+04  energy without entropy=  -0.179871066074E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0493: real time      0.0495
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6192: real time      0.6232
    FORCOR:  cpu time      0.1025: real time      0.1028
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.71268334 eV

  energy  without entropy=    -1798.71066074  energy(sigma->0) =    -1798.71167204
 
 d Force =-0.6409403E-01[-0.128E+00,-0.979E-05]  d Energy =-0.6374856E-01-0.345E-03
 d Force =-0.2319548E+01[-0.267E+01,-0.197E+01]  d Ewald  =-0.2319423E+01-0.126E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0870: real time      0.0875


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.241180    1.138727
  FORCE total and by dimension   19.723323    2.603630
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.712683  see above
  kinetic energy EKIN   =        12.420997
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.291687 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.996
    WAVPRE:  cpu time      0.1909: real time      0.1988
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135917.73 KBytes
  max/ min on nodes  :       7026.82       4322.31

    ORTHCH:  cpu time      0.2211: real time      0.2225
     LOOP+:  cpu time      8.6718: real time      8.7424


--------------------------------------- Iteration    674(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.7626: real time      2.7835
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0023: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.8883: real time      2.9100

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.6858631E-01  (-0.3667995E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1193827 magnetization 

  free energy =  -0.179864407037E+04  energy without entropy=  -0.179864241743E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    674(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0620
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      1.0799: real time      1.0879
    ORTHCH:  cpu time      0.0751: real time      0.0756
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0740: real time      0.0744
    MIXING:  cpu time      0.0051: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      1.5352: real time      1.5473

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2078664E-02  (-0.2310320E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1203714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6647
  0.6647

  free energy =  -0.179864614904E+04  energy without entropy=  -0.179864435977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    674(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0921: real time      0.0932
    SETDIJ:  cpu time      0.0218: real time      0.0219
    EDDIAG:  cpu time      0.2526: real time      0.2541
  RMM-DIIS:  cpu time      1.2130: real time      1.2219
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6876: real time      1.6998

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4880209E-03  (-0.4981390E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1200693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7176
  0.7176  0.7176

  free energy =  -0.179864663706E+04  energy without entropy=  -0.179864493924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    674(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2258: real time      0.2274
  RMM-DIIS:  cpu time      0.8812: real time      0.8876
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2351: real time      1.2440

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.1917969E-04  (-0.6622955E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1200693 magnetization 

  free energy =  -0.179864665624E+04  energy without entropy=  -0.179864492860E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0497
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5782: real time      0.5820
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1798.64665624 eV

  energy  without entropy=    -1798.64492860  energy(sigma->0) =    -1798.64579242
 
 d Force =-0.6636693E-01[-0.131E+00,-0.215E-02]  d Energy =-0.6602711E-01-0.340E-03
 d Force =-0.2575189E+01[-0.293E+01,-0.222E+01]  d Ewald  =-0.2575102E+01-0.864E-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     3.193620    1.142137
  FORCE total and by dimension   19.782388    2.693580
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.646656  see above
  kinetic energy EKIN   =        12.354772
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.291884 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.998
    WAVPRE:  cpu time      0.1905: real time      0.1997
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135920.28 KBytes
  max/ min on nodes  :       7028.90       4321.48

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.6791: real time      8.7544


--------------------------------------- Iteration    675(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7830: real time      2.8035
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.9071: real time      2.9284

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.6959354E-01  (-0.2642830E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1181674 magnetization 

  free energy =  -0.179857704352E+04  energy without entropy=  -0.179857565615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    675(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      1.0674: real time      1.0753
    ORTHCH:  cpu time      0.0556: real time      0.0558
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4763: real time      1.4867

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2042203E-02  (-0.2270938E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1166748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6431
  0.6431

  free energy =  -0.179857908573E+04  energy without entropy=  -0.179857793553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    675(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      1.2585: real time      1.2702
    ORTHCH:  cpu time      0.0717: real time      0.0720
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6815: real time      1.6957

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.5437789E-03  (-0.5646866E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1166005 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6614
  0.6614  0.6614

  free energy =  -0.179857962951E+04  energy without entropy=  -0.179857838736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    675(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2252: real time      0.2266
  RMM-DIIS:  cpu time      0.8852: real time      0.8917
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2389: real time      1.2476

 eigenvalue-minimisations  :  1270
 total energy-change (2. order) :-0.1312370E-04  (-0.6030291E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1166005 magnetization 

  free energy =  -0.179857964263E+04  energy without entropy=  -0.179857840166E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0498
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5808: real time      0.5843
    FORCOR:  cpu time      0.1013: real time      0.1016
    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  =     -1798.57964263 eV

  energy  without entropy=    -1798.57840166  energy(sigma->0) =    -1798.57902215
 
 d Force =-0.6735110E-01[-0.131E+00,-0.342E-02]  d Energy =-0.6701361E-01-0.337E-03
 d Force =-0.2808455E+01[-0.316E+01,-0.245E+01]  d Ewald  =-0.2808412E+01-0.435E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.377001    1.146284
  FORCE total and by dimension   19.854222    2.771676
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.579643  see above
  kinetic energy EKIN   =        12.287615
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.292028 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-1.000
    WAVPRE:  cpu time      0.1929: real time      0.1999
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135917.10 KBytes
  max/ min on nodes  :       7030.26       4323.12

    ORTHCH:  cpu time      0.2235: real time      0.2249
     LOOP+:  cpu time      8.6440: real time      8.7179


--------------------------------------- Iteration    676(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7900: real time      2.8132
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0493: real time      0.0497
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.9138: real time      2.9379

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.6822987E-01  (-0.3790281E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1138474 magnetization 

  free energy =  -0.179851139964E+04  energy without entropy=  -0.179851059902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    676(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2291: real time      0.2307
  RMM-DIIS:  cpu time      1.0177: real time      1.0258
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4255: real time      1.4363

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2058820E-02  (-0.2319245E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1144336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6847
  0.6847

  free energy =  -0.179851345846E+04  energy without entropy=  -0.179851252672E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    676(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0613
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2287: real time      0.2310
  RMM-DIIS:  cpu time      1.2006: real time      1.2094
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6096: real time      1.6218

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4975874E-03  (-0.5089676E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1140855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7617
  0.7617  0.7617

  free energy =  -0.179851395605E+04  energy without entropy=  -0.179851306832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    676(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2271: real time      0.2285
  RMM-DIIS:  cpu time      0.9038: real time      0.9105
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2597: real time      1.2685

 eigenvalue-minimisations  :  1284
 total energy-change (2. order) :-0.1078569E-04  (-0.6650902E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1140855 magnetization 

  free energy =  -0.179851396683E+04  energy without entropy=  -0.179851308893E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0497
    FORLOC:  cpu time      0.0381: real time      0.0384
    FORNL :  cpu time      0.6987: real time      0.7026
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0662: real time      0.0664
    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  =     -1798.51396683 eV

  energy  without entropy=    -1798.51308893  energy(sigma->0) =    -1798.51352788
 
 d Force =-0.6599142E-01[-0.129E+00,-0.257E-02]  d Energy =-0.6567580E-01-0.316E-03
 d Force =-0.3011020E+01[-0.337E+01,-0.266E+01]  d Ewald  =-0.3011014E+01-0.569E-05


--------------------------------------------------------------------------------------------------------


    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     3.958492    1.150618
  FORCE total and by dimension   19.929295    3.150555
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.513967  see above
  kinetic energy EKIN   =        12.221846
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.292121 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      1.2831: real time      1.3378
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135916.55 KBytes
  max/ min on nodes  :       7030.13       4324.85

    ORTHCH:  cpu time      0.2260: real time      0.2276
     LOOP+:  cpu time      9.7834: real time      9.9056


--------------------------------------- Iteration    677(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8081: real time      2.8302
       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      2.9315: real time      2.9546

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.6376757E-01  (-0.3139837E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1120907 magnetization 

  free energy =  -0.179845018848E+04  energy without entropy=  -0.179844960378E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    677(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1215: real time      0.1221
    SETDIJ:  cpu time      0.0148: real time      0.0149
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.0267: real time      1.0341
    ORTHCH:  cpu time      0.0560: real time      0.0563
       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      1.5013: real time      1.5114

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1946376E-02  (-0.2204457E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1106895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6881
  0.6881

  free energy =  -0.179845213485E+04  energy without entropy=  -0.179845165110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    677(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2300: real time      0.2325
  RMM-DIIS:  cpu time      1.2168: real time      1.2258
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6256: real time      1.6382

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4911981E-03  (-0.5022206E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1102153 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7392
  0.7392  0.7392

  free energy =  -0.179845262605E+04  energy without entropy=  -0.179845212019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    677(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2266: real time      0.2280
  RMM-DIIS:  cpu time      0.8866: real time      0.8934
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2408: real time      1.2498

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.8851195E-05  (-0.6132090E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1102153 magnetization 

  free energy =  -0.179845263490E+04  energy without entropy=  -0.179845211439E+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      0.5809: real time      0.5844
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.45263490 eV

  energy  without entropy=    -1798.45211439  energy(sigma->0) =    -1798.45237465
 
 d Force =-0.6165769E-01[-0.124E+00, 0.108E-02]  d Energy =-0.6133193E-01-0.326E-03
 d Force =-0.3176077E+01[-0.353E+01,-0.282E+01]  d Ewald  =-0.3176110E+01 0.329E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0902


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.429613    1.154278
  FORCE total and by dimension   19.992682    3.476883
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.452635  see above
  kinetic energy EKIN   =        12.160399
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.292236 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1900: real time      0.1987
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135917.94 KBytes
  max/ min on nodes  :       7029.12       4323.02

    ORTHCH:  cpu time      0.2223: real time      0.2238
     LOOP+:  cpu time      8.6357: real time      8.7246


--------------------------------------- Iteration    678(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.6464: real time      2.6667
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.7700: real time      2.7912

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.5674399E-01  (-0.3246356E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1069131 magnetization 

  free energy =  -0.179839588206E+04  energy without entropy=  -0.179839561516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    678(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2283: real time      0.2299
  RMM-DIIS:  cpu time      1.0164: real time      1.0245
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4252: real time      1.4360

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2019202E-02  (-0.2234660E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1074680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6757
  0.6757

  free energy =  -0.179839790127E+04  energy without entropy=  -0.179839760536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    678(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2257: real time      0.2271
  RMM-DIIS:  cpu time      1.2147: real time      1.2237
    ORTHCH:  cpu time      0.0563: real time      0.0567
       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      1.6205: real time      1.6322

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.5189072E-03  (-0.5242427E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1074879 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7547
  0.7547  0.7547

  free energy =  -0.179839842017E+04  energy without entropy=  -0.179839812960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    678(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2719: real time      0.2741
  RMM-DIIS:  cpu time      0.9507: real time      0.9573
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3500: real time      1.3596

 eigenvalue-minimisations  :  1285
 total energy-change (2. order) :-0.1764737E-04  (-0.6700974E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1074879 magnetization 

  free energy =  -0.179839843782E+04  energy without entropy=  -0.179839815388E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5838: real time      0.5872
    FORCOR:  cpu time      0.1004: real time      0.1008
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.39843782 eV

  energy  without entropy=    -1798.39815388  energy(sigma->0) =    -1798.39829585
 
 d Force =-0.5443776E-01[-0.117E+00, 0.778E-02]  d Energy =-0.5419708E-01-0.241E-03
 d Force =-0.3300194E+01[-0.365E+01,-0.295E+01]  d Ewald  =-0.3300245E+01 0.511E-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     4.757898    1.156315
  FORCE total and by dimension   20.027969    3.702808
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.398438  see above
  kinetic energy EKIN   =        12.106116
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.292322 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1848: real time      0.2152
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135916.62 KBytes
  max/ min on nodes  :       7030.38       4323.91

    ORTHCH:  cpu time      0.2625: real time      0.2639
     LOOP+:  cpu time      8.5407: real time      8.6525


--------------------------------------- Iteration    679(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7351: real time      2.7543
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8572: real time      2.8773

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.4732954E-01  (-0.2838625E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1048255 magnetization 

  free energy =  -0.179835109064E+04  energy without entropy=  -0.179835095099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    679(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0834: real time      0.0840
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.0173: real time      1.0246
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4510: real time      1.4610

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1878045E-02  (-0.2079106E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1042047 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6791
  0.6791

  free energy =  -0.179835296868E+04  energy without entropy=  -0.179835284066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    679(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2276: real time      0.2316
  RMM-DIIS:  cpu time      1.3050: real time      1.3158
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7129: real time      1.7287

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.5005728E-03  (-0.5052910E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1037659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7653
  0.7653  0.7653

  free energy =  -0.179835346925E+04  energy without entropy=  -0.179835333865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    679(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      0.9269: real time      0.9336
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2820: real time      1.2910

 eigenvalue-minimisations  :  1277
 total energy-change (2. order) :-0.1576994E-04  (-0.6273546E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1037659 magnetization 

  free energy =  -0.179835348502E+04  energy without entropy=  -0.179835335019E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0490: real time      0.0497
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5802: real time      0.5837
    FORCOR:  cpu time      0.1002: real time      0.1006
    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  =     -1798.35348502 eV

  energy  without entropy=    -1798.35335019  energy(sigma->0) =    -1798.35341761
 
 d Force =-0.4519341E-01[-0.107E+00, 0.168E-01]  d Energy =-0.4495280E-01-0.241E-03
 d Force =-0.3382861E+01[-0.373E+01,-0.303E+01]  d Ewald  =-0.3382927E+01 0.659E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.918144    1.155860
  FORCE total and by dimension   20.020081    3.808066
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.353485  see above
  kinetic energy EKIN   =        12.060981
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.292505 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1842: real time      0.2079
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135919.62 KBytes
  max/ min on nodes  :       7030.65       4324.47

    ORTHCH:  cpu time      0.2410: real time      0.2427
     LOOP+:  cpu time      8.6505: real time      8.7395


--------------------------------------- Iteration    680(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0830: real time      0.0835
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8051: real time      2.8249
       DOS:  cpu time      0.0008: 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      2.9516: real time      2.9721

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3714562E-01  (-0.2857776E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1009169 magnetization 

  free energy =  -0.179831632364E+04  energy without entropy=  -0.179831626648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    680(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0610
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      1.0197: real time      1.0269
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4278: real time      1.4387

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1722184E-02  (-0.1871604E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1009142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6686
  0.6686

  free energy =  -0.179831804582E+04  energy without entropy=  -0.179831798577E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    680(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      1.2740: real time      1.2840
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0118: real time      0.0118
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6890: real time      1.7016

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4408199E-03  (-0.4428132E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1008336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7399
  0.7399  0.7399

  free energy =  -0.179831848664E+04  energy without entropy=  -0.179831842678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    680(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2254: real time      0.2269
  RMM-DIIS:  cpu time      0.9238: real time      0.9303
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2770: real time      1.2860

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.1753022E-04  (-0.5398062E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1008336 magnetization 

  free energy =  -0.179831850417E+04  energy without entropy=  -0.179831844505E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0486: real time      0.0489
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5765: real time      0.5799
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0510: real time      0.0519
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.31850417 eV

  energy  without entropy=    -1798.31844505  energy(sigma->0) =    -1798.31847461
 
 d Force =-0.3526038E-01[-0.973E-01, 0.267E-01]  d Energy =-0.3498085E-01-0.280E-03
 d Force =-0.3426638E+01[-0.377E+01,-0.308E+01]  d Ewald  =-0.3426702E+01 0.634E-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     4.897505    1.152568
  FORCE total and by dimension   19.963059    3.784533
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.318504  see above
  kinetic energy EKIN   =        12.025659
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.292845 eV

  maximum distance moved by ions :      0.97E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   317.395
 mean temperature <T/S>/<1/S>  :   317.395

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.993
    WAVPRE:  cpu time      0.1923: real time      0.2307
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135928.16 KBytes
  max/ min on nodes  :       7027.11       4324.50

    ORTHCH:  cpu time      0.2219: real time      0.2239
     LOOP+:  cpu time      8.6789: real time      8.7849


--------------------------------------- Iteration    681(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7248: real time      2.7442
       DOS:  cpu time      0.0012: 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      2.8495: real time      2.8698

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2836616E-01  (-0.2888640E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0977666 magnetization 

  free energy =  -0.179829012048E+04  energy without entropy=  -0.179829009657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    681(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      1.0146: real time      1.0222
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4242: real time      1.4350

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1807795E-02  (-0.1928821E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0975308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6688
  0.6688

  free energy =  -0.179829192827E+04  energy without entropy=  -0.179829190453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    681(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2270: real time      0.2290
  RMM-DIIS:  cpu time      1.2229: real time      1.2316
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6283: real time      1.6401

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4870643E-03  (-0.4882104E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0972943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6828
  0.6828  0.6828

  free energy =  -0.179829241534E+04  energy without entropy=  -0.179829239133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    681(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2276: real time      0.2292
  RMM-DIIS:  cpu time      0.8670: real time      0.8733
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2229: real time      1.2315

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.2623194E-04  (-0.5503592E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0972943 magnetization 

  free energy =  -0.179829244157E+04  energy without entropy=  -0.179829241734E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0379: real time      0.0381
    FORNL :  cpu time      0.5804: real time      0.5839
    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  =     -1798.29244157 eV

  energy  without entropy=    -1798.29241734  energy(sigma->0) =    -1798.29242946
 
 d Force =-0.2641783E-01[-0.890E-01, 0.361E-01]  d Energy =-0.2606260E-01-0.355E-03
 d Force =-0.3436493E+01[-0.378E+01,-0.309E+01]  d Ewald  =-0.3436547E+01 0.543E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: 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     4.701162    1.146862
  FORCE total and by dimension   19.864229    3.634258
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.292442  see above
  kinetic energy EKIN   =        11.999073
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.293368 eV

  maximum distance moved by ions :      0.95E-03

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.989
    WAVPRE:  cpu time      0.1886: real time      0.2019
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135929.04 KBytes
  max/ min on nodes  :       7027.65       4323.99

    ORTHCH:  cpu time      0.2221: real time      0.2234
     LOOP+:  cpu time      8.4585: real time      8.5407


--------------------------------------- Iteration    682(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0119
     EDDAV:  cpu time      2.7499: real time      2.7708
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8728: real time      2.8947

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2241226E-01  (-0.3350061E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0944771 magnetization 

  free energy =  -0.179827000307E+04  energy without entropy=  -0.179826999342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    682(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0713: real time      0.0719
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2293: real time      0.2310
  RMM-DIIS:  cpu time      1.0737: real time      1.0812
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4941: real time      1.5044

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1879071E-02  (-0.1999320E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0944599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6671
  0.6671

  free energy =  -0.179827188214E+04  energy without entropy=  -0.179827187223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    682(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2268: real time      0.2282
  RMM-DIIS:  cpu time      1.2102: real time      1.2196
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6183: real time      1.6301

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4758202E-03  (-0.4752561E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0943620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6732
  0.6732  0.6732

  free energy =  -0.179827235796E+04  energy without entropy=  -0.179827234806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    682(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2298: real time      0.2324
  RMM-DIIS:  cpu time      0.8683: real time      0.8749
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2262: real time      1.2364

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.3077863E-04  (-0.5711666E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0943620 magnetization 

  free energy =  -0.179827238874E+04  energy without entropy=  -0.179827237890E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0493: real time      0.0496
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5795: real time      0.5833
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1798.27238874 eV

  energy  without entropy=    -1798.27237890  energy(sigma->0) =    -1798.27238382
 
 d Force =-0.2040702E-01[-0.839E-01, 0.431E-01]  d Energy =-0.2005283E-01-0.354E-03
 d Force =-0.3417848E+01[-0.376E+01,-0.307E+01]  d Ewald  =-0.3417894E+01 0.458E-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     4.347690    1.139510
  FORCE total and by dimension   19.736892    3.370682
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.272389  see above
  kinetic energy EKIN   =        11.978420
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.293969 eV

  maximum distance moved by ions :      0.92E-03

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.986
    WAVPRE:  cpu time      0.1857: real time      0.2324
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135932.77 KBytes
  max/ min on nodes  :       7027.41       4322.20

    ORTHCH:  cpu time      0.2233: real time      0.2247
     LOOP+:  cpu time      8.5423: real time      8.6553


--------------------------------------- Iteration    683(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7663: real time      2.7870
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8901: real time      2.9118

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2027912E-01  (-0.2899092E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0915716 magnetization 

  free energy =  -0.179825207885E+04  energy without entropy=  -0.179825207485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    683(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.0161: real time      1.0234
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4283: real time      1.4381

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1752682E-02  (-0.1886674E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0912852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6433
  0.6433

  free energy =  -0.179825383153E+04  energy without entropy=  -0.179825382760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    683(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.2323: real time      1.2414
    ORTHCH:  cpu time      0.0589: real time      0.0592
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6452: real time      1.6569

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4478557E-03  (-0.4509030E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0909762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6859
  0.6859  0.6859

  free energy =  -0.179825427938E+04  energy without entropy=  -0.179825427543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    683(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2268: real time      0.2282
  RMM-DIIS:  cpu time      0.8736: real time      0.8800
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2285: real time      1.2371

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.2338496E-04  (-0.5568254E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0909762 magnetization 

  free energy =  -0.179825430277E+04  energy without entropy=  -0.179825429878E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5807: real time      0.5842
    FORCOR:  cpu time      0.1010: 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  =     -1798.25430277 eV

  energy  without entropy=    -1798.25429878  energy(sigma->0) =    -1798.25430078
 
 d Force =-0.1845053E-01[-0.831E-01, 0.462E-01]  d Energy =-0.1808597E-01-0.365E-03
 d Force =-0.3375456E+01[-0.372E+01,-0.303E+01]  d Ewald  =-0.3375499E+01 0.424E-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     3.866732    1.131838
  FORCE total and by dimension   19.604004    3.014876
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.254303  see above
  kinetic energy EKIN   =        11.959697
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.294605 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.984
    WAVPRE:  cpu time      0.1830: real time      0.2261
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135933.66 KBytes
  max/ min on nodes  :       7027.91       4321.47

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.5225: real time      8.6270


--------------------------------------- Iteration    684(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8460: real time      2.8682
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9688: real time      2.9918

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.2304601E-01  (-0.3214882E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0880913 magnetization 

  free energy =  -0.179823123338E+04  energy without entropy=  -0.179823123172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    684(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0832: real time      0.0837
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2268: real time      0.2285
  RMM-DIIS:  cpu time      1.0202: real time      1.0283
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4512: real time      1.4620

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1938270E-02  (-0.2102573E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0882362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6417
  0.6417

  free energy =  -0.179823317165E+04  energy without entropy=  -0.179823316994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    684(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2272: real time      0.2287
  RMM-DIIS:  cpu time      1.2123: real time      1.2214
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6194: real time      1.6310

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5135393E-03  (-0.5153082E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0881940 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7644
  0.7644  0.7644

  free energy =  -0.179823368519E+04  energy without entropy=  -0.179823368348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    684(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2275: real time      0.2291
  RMM-DIIS:  cpu time      0.8845: real time      0.8908
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2412: real time      1.2499

 eigenvalue-minimisations  :  1270
 total energy-change (2. order) :-0.2268944E-04  (-0.6320167E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0881940 magnetization 

  free energy =  -0.179823370787E+04  energy without entropy=  -0.179823370618E+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      0.5815: real time      0.5856
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0499: 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  =     -1798.23370787 eV

  energy  without entropy=    -1798.23370618  energy(sigma->0) =    -1798.23370703
 
 d Force =-0.2091675E-01[-0.866E-01, 0.448E-01]  d Energy =-0.2059489E-01-0.322E-03
 d Force =-0.3311765E+01[-0.366E+01,-0.296E+01]  d Ewald  =-0.3311809E+01 0.446E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.296793    1.125239
  FORCE total and by dimension   19.489709    2.971899
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.233708  see above
  kinetic energy EKIN   =        11.938538
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.295170 eV

  maximum distance moved by ions :      0.94E-03

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.984
    WAVPRE:  cpu time      0.1830: real time      0.2376
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135939.55 KBytes
  max/ min on nodes  :       7029.58       4321.30

    ORTHCH:  cpu time      0.2245: real time      0.2259
     LOOP+:  cpu time      8.6123: real time      8.7326


--------------------------------------- Iteration    685(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.6829: real time      2.7023
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8062: real time      2.8265

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.2934986E-01  (-0.3101684E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0855631 magnetization 

  free energy =  -0.179820433533E+04  energy without entropy=  -0.179820433456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    685(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2317: real time      0.2333
  RMM-DIIS:  cpu time      1.0161: real time      1.0237
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4276: real time      1.4378

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1963151E-02  (-0.2108718E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0854947 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6495
  0.6495

  free energy =  -0.179820629848E+04  energy without entropy=  -0.179820629772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    685(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      1.2386: real time      1.2491
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6452: real time      1.6582

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.5476307E-03  (-0.5474244E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0852912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7378
  0.7378  0.7378

  free energy =  -0.179820684611E+04  energy without entropy=  -0.179820684535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    685(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2286: real time      0.2302
  RMM-DIIS:  cpu time      0.8837: real time      0.8902
    ORTHCH:  cpu time      0.0549: real time      0.0553
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2389: real time      1.2479

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.2731004E-04  (-0.6473992E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0852912 magnetization 

  free energy =  -0.179820687342E+04  energy without entropy=  -0.179820687265E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0502
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.6213: real time      0.6248
    FORCOR:  cpu time      0.1008: 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  =     -1798.20687342 eV

  energy  without entropy=    -1798.20687265  energy(sigma->0) =    -1798.20687303
 
 d Force =-0.2715024E-01[-0.936E-01, 0.393E-01]  d Energy =-0.2683446E-01-0.316E-03
 d Force =-0.3226993E+01[-0.357E+01,-0.288E+01]  d Ewald  =-0.3227042E+01 0.489E-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     3.143551    1.121015
  FORCE total and by dimension   19.416552    2.937743
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.206873  see above
  kinetic energy EKIN   =        11.911223
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.295651 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.986
    WAVPRE:  cpu time      0.1846: real time      0.2219
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135938.78 KBytes
  max/ min on nodes  :       7029.91       4322.50

    ORTHCH:  cpu time      0.2223: real time      0.2236
     LOOP+:  cpu time      8.5087: real time      8.6099


--------------------------------------- Iteration    686(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7427: real time      2.7627
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8663: real time      2.8871

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.3762389E-01  (-0.3083028E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0831003 magnetization 

  free energy =  -0.179816922222E+04  energy without entropy=  -0.179816922184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    686(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0849: real time      0.0856
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2254: real time      0.2269
  RMM-DIIS:  cpu time      1.0164: real time      1.0238
    ORTHCH:  cpu time      0.0560: real time      0.0563
       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      1.4473: real time      1.4574

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1751481E-02  (-0.1847669E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0830708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6368
  0.6368

  free energy =  -0.179817097370E+04  energy without entropy=  -0.179817097331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    686(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2260: real time      0.2275
  RMM-DIIS:  cpu time      1.2617: real time      1.2714
    ORTHCH:  cpu time      0.0956: real time      0.0960
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7100: real time      1.7225

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4436549E-03  (-0.4458080E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0830036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6982
  0.6982  0.6982

  free energy =  -0.179817141735E+04  energy without entropy=  -0.179817141697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    686(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      0.8483: real time      0.8558
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2031: real time      1.2129

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.2565607E-04  (-0.5229427E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0830036 magnetization 

  free energy =  -0.179817144301E+04  energy without entropy=  -0.179817144262E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0493: real time      0.0495
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5769: real time      0.5831
    FORCOR:  cpu time      0.1404: real time      0.1700
    FORHAR:  cpu time      0.0531: real time      0.0533
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.17144301 eV

  energy  without entropy=    -1798.17144262  energy(sigma->0) =    -1798.17144282
 
 d Force =-0.3580445E-01[-0.103E+00, 0.310E-01]  d Energy =-0.3543041E-01-0.374E-03
 d Force =-0.3118903E+01[-0.346E+01,-0.278E+01]  d Ewald  =-0.3118969E+01 0.658E-04


--------------------------------------------------------------------------------------------------------


    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     3.222234    1.119657
  FORCE total and by dimension   19.393022    2.888061
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.171443  see above
  kinetic energy EKIN   =        11.875360
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.296083 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.989
    WAVPRE:  cpu time      0.2068: real time      0.2430
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135927.03 KBytes
  max/ min on nodes  :       7029.66       4317.40

    ORTHCH:  cpu time      0.2223: real time      0.2237
     LOOP+:  cpu time      8.6288: real time      8.7611


--------------------------------------- Iteration    687(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.9088: real time      2.9290
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0321: real time      3.0532

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.4672733E-01  (-0.2306164E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0810457 magnetization 

  free energy =  -0.179812469003E+04  energy without entropy=  -0.179812468981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    687(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0630
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.0188: real time      1.0263
    ORTHCH:  cpu time      0.0547: real time      0.0550
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4280: real time      1.4391

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1600225E-02  (-0.1687696E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0808592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6461
  0.6461

  free energy =  -0.179812629025E+04  energy without entropy=  -0.179812629003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    687(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2283: real time      0.2299
  RMM-DIIS:  cpu time      1.2356: real time      1.2473
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0102: real time      0.0103
    --------------------------------------------
      LOOP:  cpu time      1.6511: real time      1.6654

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4219886E-03  (-0.4274564E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0807211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6600
  0.6600  0.6600

  free energy =  -0.179812671224E+04  energy without entropy=  -0.179812671202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    687(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0807: real time      0.0812
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2526: real time      0.2540
  RMM-DIIS:  cpu time      0.8380: real time      0.8444
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2393: real time      1.2479

 eigenvalue-minimisations  :  1185
 total energy-change (2. order) :-0.2230694E-04  (-0.4594224E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0807211 magnetization 

  free energy =  -0.179812673455E+04  energy without entropy=  -0.179812673433E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0493: real time      0.0495
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5810: real time      0.5854
    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  =     -1798.12673455 eV

  energy  without entropy=    -1798.12673433  energy(sigma->0) =    -1798.12673444
 
 d Force =-0.4500287E-01[-0.112E+00, 0.215E-01]  d Energy =-0.4470846E-01-0.294E-03
 d Force =-0.2983434E+01[-0.332E+01,-0.264E+01]  d Ewald  =-0.2983515E+01 0.807E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: 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     3.297319    1.121645
  FORCE total and by dimension   19.427453    2.827533
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.126735  see above
  kinetic energy EKIN   =        11.830423
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.296311 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.993
    WAVPRE:  cpu time      0.1896: real time      0.2012
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135929.26 KBytes
  max/ min on nodes  :       7032.30       4317.20

    ORTHCH:  cpu time      0.2253: real time      0.2267
     LOOP+:  cpu time      8.6885: real time      8.7706


--------------------------------------- Iteration    688(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.6899: real time      2.7094
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8140: real time      2.8344

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.5453282E-01  (-0.3011687E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0792049 magnetization 

  free energy =  -0.179807217942E+04  energy without entropy=  -0.179807217928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    688(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0617
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      1.0219: real time      1.0292
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4295: real time      1.4404

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1677807E-02  (-0.1771313E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0790713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6438
  0.6438

  free energy =  -0.179807385722E+04  energy without entropy=  -0.179807385708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    688(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      1.2185: real time      1.2274
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6262: real time      1.6377

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4128109E-03  (-0.4174029E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0789624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6591
  0.6591  0.6591

  free energy =  -0.179807427004E+04  energy without entropy=  -0.179807426989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    688(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      0.8494: real time      0.8555
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2053: real time      1.2138

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.2417229E-04  (-0.4852907E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0789624 magnetization 

  free energy =  -0.179807429421E+04  energy without entropy=  -0.179807429407E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0500
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5769: real time      0.5807
    FORCOR:  cpu time      0.1015: real time      0.1020
    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  =     -1798.07429421 eV

  energy  without entropy=    -1798.07429407  energy(sigma->0) =    -1798.07429414
 
 d Force =-0.5274238E-01[-0.119E+00, 0.132E-01]  d Energy =-0.5244034E-01-0.302E-03
 d Force =-0.2816009E+01[-0.315E+01,-0.248E+01]  d Ewald  =-0.2816095E+01 0.863E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.360356    1.126512
  FORCE total and by dimension   19.511760    2.756506
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.074294  see above
  kinetic energy EKIN   =        11.777860
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.296435 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.997
    WAVPRE:  cpu time      0.1912: real time      0.1984
    FEWALD:  cpu time      0.0084: real time      0.0085

 real space projection operators:
  total allocation   :     135911.95 KBytes
  max/ min on nodes  :       7031.39       4315.38

    ORTHCH:  cpu time      0.2238: real time      0.2252
     LOOP+:  cpu time      8.4108: real time      8.4810


--------------------------------------- Iteration    689(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8311: real time      2.8527
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9541: real time      2.9765

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.5894745E-01  (-0.2886174E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0780112 magnetization 

  free energy =  -0.179801532258E+04  energy without entropy=  -0.179801532248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    689(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2929: real time      0.2947
  RMM-DIIS:  cpu time      1.0229: real time      1.0304
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0499: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4956: real time      1.5062

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1614385E-02  (-0.1708496E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0775595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6091
  0.6091

  free energy =  -0.179801693697E+04  energy without entropy=  -0.179801693686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    689(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2271: real time      0.2285
  RMM-DIIS:  cpu time      1.2147: real time      1.2238
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6219: real time      1.6335

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.3776562E-03  (-0.3866957E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0772700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6355
  0.6355  0.6355

  free energy =  -0.179801731463E+04  energy without entropy=  -0.179801731452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    689(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0136: real time      0.0136
    EDDIAG:  cpu time      0.2263: real time      0.2277
  RMM-DIIS:  cpu time      0.8467: real time      0.8531
    ORTHCH:  cpu time      0.0552: real time      0.0554
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2022: real time      1.2109

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.1960640E-04  (-0.4747285E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0772700 magnetization 

  free energy =  -0.179801733423E+04  energy without entropy=  -0.179801733412E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0498
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5808: real time      0.5842
    FORCOR:  cpu time      0.1013: real time      0.1020
    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  =     -1798.01733423 eV

  energy  without entropy=    -1798.01733412  energy(sigma->0) =    -1798.01733418
 
 d Force =-0.5724317E-01[-0.122E+00, 0.749E-02]  d Energy =-0.5695998E-01-0.283E-03
 d Force =-0.2612632E+01[-0.294E+01,-0.229E+01]  d Ewald  =-0.2612734E+01 0.102E-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     3.409853    1.133630
  FORCE total and by dimension   19.635044    2.691339
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.017334  see above
  kinetic energy EKIN   =        11.720886
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.296449 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-1.000
    WAVPRE:  cpu time      0.1892: real time      0.1982
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135916.91 KBytes
  max/ min on nodes  :       7034.18       4313.61

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.6099: real time      8.6825


--------------------------------------- Iteration    690(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7926: real time      2.8146
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9156: real time      2.9384

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5891848E-01  (-0.2082422E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0759236 magnetization 

  free energy =  -0.179795839615E+04  energy without entropy=  -0.179795839605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    690(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.0140: real time      1.0218
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4236: real time      1.4340

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1730965E-02  (-0.1871042E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0759349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5974
  0.5974

  free energy =  -0.179796012711E+04  energy without entropy=  -0.179796012701E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    690(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2279: real time      0.2297
  RMM-DIIS:  cpu time      1.2616: real time      1.2713
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6685: real time      1.6813

 eigenvalue-minimisations  :  1819
 total energy-change (2. order) :-0.4919196E-03  (-0.5053593E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0759991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7040
  0.7040  0.7040

  free energy =  -0.179796061903E+04  energy without entropy=  -0.179796061893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    690(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2280: real time      0.2297
  RMM-DIIS:  cpu time      0.8669: real time      0.8737
    ORTHCH:  cpu time      0.0584: real time      0.0588
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2249: real time      1.2343

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.9559939E-05  (-0.5052531E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0759991 magnetization 

  free energy =  -0.179796062859E+04  energy without entropy=  -0.179796062849E+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      0.5839
    FORCOR:  cpu time      0.1012: real time      0.1045
    FORHAR:  cpu time      0.0499: real time      0.0601
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.96062859 eV

  energy  without entropy=    -1797.96062849  energy(sigma->0) =    -1797.96062854
 
 d Force =-0.5699318E-01[-0.120E+00, 0.631E-02]  d Energy =-0.5670564E-01-0.288E-03
 d Force =-0.2370839E+01[-0.269E+01,-0.205E+01]  d Ewald  =-0.2370956E+01 0.117E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.444565    1.141969
  FORCE total and by dimension   19.779479    2.638659
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.960629  see above
  kinetic energy EKIN   =        11.664216
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.296413 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   307.009
 mean temperature <T/S>/<1/S>  :   307.009

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.002
    WAVPRE:  cpu time      0.1965: real time      0.2365
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135919.94 KBytes
  max/ min on nodes  :       7034.73       4312.28

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.5763: real time      8.6952


--------------------------------------- Iteration    691(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8843: real time      2.9041
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0071: real time      3.0276

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.5293224E-01  (-0.2782876E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0751434 magnetization 

  free energy =  -0.179790768680E+04  energy without entropy=  -0.179790768668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    691(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0867: real time      0.0872
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2240: real time      0.2259
  RMM-DIIS:  cpu time      1.0164: real time      1.0237
    ORTHCH:  cpu time      0.0540: real time      0.0542
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4467: real time      1.4583

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1717326E-02  (-0.1900220E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0748023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6473
  0.6473

  free energy =  -0.179790940412E+04  energy without entropy=  -0.179790940401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    691(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0610
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2244: real time      0.2260
  RMM-DIIS:  cpu time      1.2120: real time      1.2207
    ORTHCH:  cpu time      0.0559: real time      0.0564
       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      1.6159: real time      1.6274

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4445035E-03  (-0.4537281E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0745738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7629
  0.7629  0.7629

  free energy =  -0.179790984863E+04  energy without entropy=  -0.179790984851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    691(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2247: real time      0.2261
  RMM-DIIS:  cpu time      0.8818: real time      0.8887
    ORTHCH:  cpu time      0.0569: real time      0.0577
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2344: real time      1.2441

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.8197261E-05  (-0.5738038E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0745738 magnetization 

  free energy =  -0.179790985682E+04  energy without entropy=  -0.179790985671E+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      0.5797: real time      0.5831
    FORCOR:  cpu time      0.1007: real time      0.1012
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.90985682 eV

  energy  without entropy=    -1797.90985671  energy(sigma->0) =    -1797.90985677
 
 d Force =-0.5109371E-01[-0.113E+00, 0.106E-01]  d Energy =-0.5077177E-01-0.322E-03
 d Force =-0.2091206E+01[-0.240E+01,-0.178E+01]  d Ewald  =-0.2091317E+01 0.111E-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     3.457577    1.150766
  FORCE total and by dimension   19.931846    2.567053
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.909857  see above
  kinetic energy EKIN   =        11.613466
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.296391 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1923: real time      0.2002
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135923.22 KBytes
  max/ min on nodes  :       7037.90       4310.73

    ORTHCH:  cpu time      0.2227: real time      0.2242
     LOOP+:  cpu time      8.6416: real time      8.7139


--------------------------------------- Iteration    692(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0127: real time      0.0128
     EDDAV:  cpu time      2.7150: real time      2.7350
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0495: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8381: real time      2.8593

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.4084725E-01  (-0.2674217E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0739756 magnetization 

  free energy =  -0.179786900138E+04  energy without entropy=  -0.179786900122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    692(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      1.0203: real time      1.0276
    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      0.0499
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4322: real time      1.4420

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1590273E-02  (-0.1733843E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0737748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6461
  0.6461

  free energy =  -0.179787059165E+04  energy without entropy=  -0.179787059149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    692(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2301: real time      0.2325
  RMM-DIIS:  cpu time      1.2327: real time      1.2420
    ORTHCH:  cpu time      0.0555: real time      0.0557
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6414: real time      1.6542

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4102744E-03  (-0.4165934E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0736716 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7209
  0.7209  0.7209

  free energy =  -0.179787100193E+04  energy without entropy=  -0.179787100176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    692(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2474: real time      0.2491
  RMM-DIIS:  cpu time      0.8894: real time      0.8962
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2650: real time      1.2743

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.1421563E-04  (-0.4915891E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0736716 magnetization 

  free energy =  -0.179787101614E+04  energy without entropy=  -0.179787101598E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0494
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5904: real time      0.5941
    FORCOR:  cpu time      0.1009: real time      0.1014
    FORHAR:  cpu time      0.0504: 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  =     -1797.87101614 eV

  energy  without entropy=    -1797.87101598  energy(sigma->0) =    -1797.87101606
 
 d Force =-0.3915785E-01[-0.992E-01, 0.209E-01]  d Energy =-0.3884068E-01-0.317E-03
 d Force =-0.1776991E+01[-0.208E+01,-0.147E+01]  d Ewald  =-0.1777105E+01 0.114E-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     3.451952    1.158533
  FORCE total and by dimension   20.066377    2.513950
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.871016  see above
  kinetic energy EKIN   =        11.574621
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.296395 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.004
    WAVPRE:  cpu time      0.1829: real time      0.2168
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135916.34 KBytes
  max/ min on nodes  :       7035.93       4309.35

    ORTHCH:  cpu time      0.2235: real time      0.2249
     LOOP+:  cpu time      8.5159: real time      8.6230


--------------------------------------- Iteration    693(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7053: real time      2.7246
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8281: real time      2.8484

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2315642E-01  (-0.2474801E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0729682 magnetization 

  free energy =  -0.179784784550E+04  energy without entropy=  -0.179784784523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    693(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0820: real time      0.0825
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2248: real time      0.2263
  RMM-DIIS:  cpu time      1.0257: real time      1.0402
    ORTHCH:  cpu time      0.0579: real time      0.0583
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4549: real time      1.4721

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1434765E-02  (-0.1566776E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0727102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6644
  0.6644

  free energy =  -0.179784928027E+04  energy without entropy=  -0.179784927999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    693(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2249: real time      0.2266
  RMM-DIIS:  cpu time      1.2571: real time      1.2668
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0490: real time      0.0498
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6608: real time      1.6738

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.3604550E-03  (-0.3670578E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0724767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6783
  0.6783  0.6783

  free energy =  -0.179784964072E+04  energy without entropy=  -0.179784964045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    693(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2273: real time      0.2289
  RMM-DIIS:  cpu time      0.8276: real time      0.8338
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.1825: real time      1.1911

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.1174324E-04  (-0.4337920E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0724767 magnetization 

  free energy =  -0.179784965247E+04  energy without entropy=  -0.179784965219E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0503
    FORLOC:  cpu time      0.0457: real time      0.0459
    FORNL :  cpu time      0.6313: real time      0.6350
    FORCOR:  cpu time      0.1001: 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  =     -1797.84965247 eV

  energy  without entropy=    -1797.84965219  energy(sigma->0) =    -1797.84965233
 
 d Force =-0.2166752E-01[-0.803E-01, 0.370E-01]  d Energy =-0.2136367E-01-0.304E-03
 d Force =-0.1435302E+01[-0.173E+01,-0.114E+01]  d Ewald  =-0.1435423E+01 0.122E-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     3.421488    1.164439
  FORCE total and by dimension   20.168668    2.756480
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.849652  see above
  kinetic energy EKIN   =        11.553199
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.296454 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1923: real time      0.2000
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135916.98 KBytes
  max/ min on nodes  :       7039.37       4305.69

    ORTHCH:  cpu time      0.2223: real time      0.2236
     LOOP+:  cpu time      8.5216: real time      8.6000


--------------------------------------- Iteration    694(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8213: real time      2.8414
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.9469: real time      2.9680

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.1603370E-02  (-0.1824634E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0714307 magnetization 

  free energy =  -0.179784803735E+04  energy without entropy=  -0.179784803679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    694(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0611
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.0205: real time      1.0278
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0582: real time      0.0584
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      1.4410: real time      1.4519

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1543636E-02  (-0.1681020E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0715632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6662
  0.6662

  free energy =  -0.179784958099E+04  energy without entropy=  -0.179784958041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    694(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0811: real time      0.0833
    SETDIJ:  cpu time      0.0137: real time      0.0140
    EDDIAG:  cpu time      0.2312: real time      0.2344
  RMM-DIIS:  cpu time      1.2751: real time      1.2884
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7095: real time      1.7291

 eigenvalue-minimisations  :  1819
 total energy-change (2. order) :-0.4474381E-03  (-0.4560907E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0716436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6740
  0.6740  0.6740

  free energy =  -0.179785002843E+04  energy without entropy=  -0.179785002785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    694(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2267: real time      0.2281
  RMM-DIIS:  cpu time      0.8397: real time      0.8459
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1932: real time      1.2017

 eigenvalue-minimisations  :  1174
 total energy-change (2. order) :-0.1218793E-04  (-0.4327527E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0716436 magnetization 

  free energy =  -0.179785004061E+04  energy without entropy=  -0.179785004004E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0487: real time      0.0495
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5800: real time      0.5835
    FORCOR:  cpu time      0.1002: real time      0.1006
    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  =     -1797.85004061 eV

  energy  without entropy=    -1797.85004004  energy(sigma->0) =    -1797.85004033
 
 d Force = 0.1032030E-03[-0.576E-01, 0.578E-01]  d Energy = 0.3881483E-03-0.285E-03
 d Force =-0.1076373E+01[-0.137E+01,-0.782E+00]  d Ewald  =-0.1076493E+01 0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0749: 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     3.364970    1.167614
  FORCE total and by dimension   20.223659    3.048785
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0115

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.850041  see above
  kinetic energy EKIN   =        11.553440
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.296601 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1834: real time      0.2157
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135914.07 KBytes
  max/ min on nodes  :       7040.66       4304.21

    ORTHCH:  cpu time      0.2240: real time      0.2254
     LOOP+:  cpu time      8.6181: real time      8.7339


--------------------------------------- Iteration    695(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.7386: real time      2.7578
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8626: real time      2.8828

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2285384E-01  (-0.2756752E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0706731 magnetization 

  free energy =  -0.179787288227E+04  energy without entropy=  -0.179787288086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    695(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0632
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.0170: real time      1.0243
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4269: real time      1.4391

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1577538E-02  (-0.1743281E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0705443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6858
  0.6858

  free energy =  -0.179787445981E+04  energy without entropy=  -0.179787445837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    695(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2263: real time      0.2278
  RMM-DIIS:  cpu time      1.2051: real time      1.2142
    ORTHCH:  cpu time      0.0548: real time      0.0551
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6106: real time      1.6223

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.3965308E-03  (-0.4045465E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0704125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7173
  0.7173  0.7173

  free energy =  -0.179787485634E+04  energy without entropy=  -0.179787485491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    695(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0609
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2268: real time      0.2283
  RMM-DIIS:  cpu time      0.8593: real time      0.8655
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2146: real time      1.2231

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.1114543E-04  (-0.4989499E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0704125 magnetization 

  free energy =  -0.179787486749E+04  energy without entropy=  -0.179787486607E+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      0.5806: real time      0.5840
    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  =     -1797.87486749 eV

  energy  without entropy=    -1797.87486607  energy(sigma->0) =    -1797.87486678
 
 d Force = 0.2450042E-01[-0.326E-01, 0.816E-01]  d Energy = 0.2482687E-01-0.326E-03
 d Force =-0.7135235E+00[-0.101E+01,-0.421E+00]  d Ewald  =-0.7136408E+00 0.117E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.537504    1.167453
  FORCE total and by dimension   20.220884    3.238115
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.874867  see above
  kinetic energy EKIN   =        11.577945
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.296922 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1911: real time      0.1998
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135922.65 KBytes
  max/ min on nodes  :       7046.26       4302.77

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.4531: real time      8.5245


--------------------------------------- Iteration    696(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.8506: real time      2.8720
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9728: real time      2.9951

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.4801890E-01  (-0.1933709E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0689866 magnetization 

  free energy =  -0.179792287524E+04  energy without entropy=  -0.179792287123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    696(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      1.0180: real time      1.0258
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4264: real time      1.4368

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1324906E-02  (-0.1465299E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0693175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6555
  0.6555

  free energy =  -0.179792420015E+04  energy without entropy=  -0.179792419604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    696(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.2152: real time      1.2245
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6225: real time      1.6345

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.3493094E-03  (-0.3590501E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0694341 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7114
  0.7114  0.7114

  free energy =  -0.179792454946E+04  energy without entropy=  -0.179792454538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    696(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2263: real time      0.2277
  RMM-DIIS:  cpu time      0.8289: real time      0.8348
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1827: real time      1.1910

 eigenvalue-minimisations  :  1161
 total energy-change (2. order) :-0.5649912E-05  (-0.3989355E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0694341 magnetization 

  free energy =  -0.179792455511E+04  energy without entropy=  -0.179792455107E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0496
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5782: real time      0.5825
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.92455511 eV

  energy  without entropy=    -1797.92455107  energy(sigma->0) =    -1797.92455309
 
 d Force = 0.4941648E-01[-0.780E-02, 0.107E+00]  d Energy = 0.4968762E-01-0.271E-03
 d Force =-0.3616473E+00[-0.656E+00,-0.673E-01]  d Ewald  =-0.3617561E+00 0.109E-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     3.642166    1.163596
  FORCE total and by dimension   20.154074    3.311386
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.924555  see above
  kinetic energy EKIN   =        11.627220
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.297335 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.2123: real time      0.2579
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135919.34 KBytes
  max/ min on nodes  :       7051.01       4299.55

    ORTHCH:  cpu time      0.2234: real time      0.2248
     LOOP+:  cpu time      8.5604: real time      8.6708


--------------------------------------- Iteration    697(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.7137: real time      2.7342
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8379: real time      2.8593

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.7102312E-01  (-0.2103545E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0677579 magnetization 

  free energy =  -0.179799557258E+04  energy without entropy=  -0.179799555970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    697(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.0165: real time      1.0239
    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      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4251: real time      1.4351

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1410319E-02  (-0.1577017E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0680949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6564
  0.6564

  free energy =  -0.179799698290E+04  energy without entropy=  -0.179799696966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    697(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2730: real time      0.2745
  RMM-DIIS:  cpu time      1.2481: real time      1.2583
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7006: real time      1.7135

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.3553053E-03  (-0.3682986E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0681159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7147
  0.7147  0.7147

  free energy =  -0.179799733820E+04  energy without entropy=  -0.179799732510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    697(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      0.8430: real time      0.8493
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2004: real time      1.2090

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.2594250E-05  (-0.4494622E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0681159 magnetization 

  free energy =  -0.179799734080E+04  energy without entropy=  -0.179799732791E+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      0.5803: real time      0.5839
    FORCOR:  cpu time      0.1001: real time      0.1005
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.99734080 eV

  energy  without entropy=    -1797.99732791  energy(sigma->0) =    -1797.99733435
 
 d Force = 0.7256844E-01[ 0.148E-01, 0.130E+00]  d Energy = 0.7278569E-01-0.217E-03
 d Force =-0.3665949E-01[-0.335E+00, 0.262E+00]  d Ewald  =-0.3677082E-01 0.111E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.629983    1.156432
  FORCE total and by dimension   20.029992    3.263560
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.997341  see above
  kinetic energy EKIN   =        11.699512
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.297829 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1834: real time      0.2243
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135910.31 KBytes
  max/ min on nodes  :       7052.88       4297.08

    ORTHCH:  cpu time      0.2749: real time      0.2764
     LOOP+:  cpu time      8.5453: real time      8.6494


--------------------------------------- Iteration    698(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8577: real time      2.8792
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9822: real time      3.0046

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.9014612E-01  (-0.1617476E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0656092 magnetization 

  free energy =  -0.179808748433E+04  energy without entropy=  -0.179808744007E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    698(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0808: real time      0.0814
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2251: real time      0.2265
  RMM-DIIS:  cpu time      1.0145: real time      1.0216
    ORTHCH:  cpu time      0.0552: real time      0.0556
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4410: real time      1.4508

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1447932E-02  (-0.1626655E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0667329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6671
  0.6671

  free energy =  -0.179808893226E+04  energy without entropy=  -0.179808888756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    698(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2254: real time      0.2268
  RMM-DIIS:  cpu time      1.2245: real time      1.2335
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6294: real time      1.6409

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.4172220E-03  (-0.4288489E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0672959 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7477
  0.7477  0.7477

  free energy =  -0.179808934948E+04  energy without entropy=  -0.179808930527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    698(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2262: real time      0.2277
  RMM-DIIS:  cpu time      0.8450: real time      0.8513
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1985: real time      1.2072

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) :-0.5376642E-05  (-0.4611655E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0672959 magnetization 

  free energy =  -0.179808935486E+04  energy without entropy=  -0.179808931106E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0504
    FORLOC:  cpu time      0.0394: real time      0.0395
    FORNL :  cpu time      0.5800: real time      0.5868
    FORCOR:  cpu time      0.1000: real time      0.1230
    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  =     -1798.08935486 eV

  energy  without entropy=    -1798.08931106  energy(sigma->0) =    -1798.08933296
 
 d Force = 0.9179472E-01[ 0.329E-01, 0.151E+00]  d Energy = 0.9201406E-01-0.219E-03
 d Force = 0.2461797E+00[-0.592E-01, 0.552E+00]  d Ewald  = 0.2460703E+00 0.109E-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     3.504163    1.146292
  FORCE total and by dimension   19.854356    3.205575
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.089355  see above
  kinetic energy EKIN   =        11.790914
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.298440 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1849: real time      0.2223
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135906.94 KBytes
  max/ min on nodes  :       7056.67       4295.39

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      8.5835: real time      8.7097


--------------------------------------- Iteration    699(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7429: real time      2.7622
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8662: real time      2.8863

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1036324E+00  (-0.2133542E-02)
 number of electron    1199.9999955 magnetization 
 augmentation part      -32.0657503 magnetization 

  free energy =  -0.179819298193E+04  energy without entropy=  -0.179819282903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    699(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2260: real time      0.2275
  RMM-DIIS:  cpu time      1.0197: real time      1.0279
    ORTHCH:  cpu time      0.0902: real time      0.0906
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4596: real time      1.4704

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1454892E-02  (-0.1657952E-02)
 number of electron    1199.9999955 magnetization 
 augmentation part      -32.0662197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7025
  0.7025

  free energy =  -0.179819443682E+04  energy without entropy=  -0.179819428171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    699(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0606
    SETDIJ:  cpu time      0.0355: real time      0.0356
    EDDIAG:  cpu time      0.2568: real time      0.2584
  RMM-DIIS:  cpu time      1.2260: real time      1.2348
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6864: real time      1.6983

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.3970067E-03  (-0.4052971E-03)
 number of electron    1199.9999955 magnetization 
 augmentation part      -32.0663194 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7280
  0.7280  0.7280

  free energy =  -0.179819483382E+04  energy without entropy=  -0.179819468128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    699(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.2270: real time      0.2285
  RMM-DIIS:  cpu time      0.9027: real time      0.9091
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2563: real time      1.2650

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.4700349E-05  (-0.4702611E-04)
 number of electron    1199.9999955 magnetization 
 augmentation part      -32.0663194 magnetization 

  free energy =  -0.179819483852E+04  energy without entropy=  -0.179819468829E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0385: real time      0.0385
    FORNL :  cpu time      0.5813: real time      0.5850
    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  =     -1798.19483852 eV

  energy  without entropy=    -1798.19468829  energy(sigma->0) =    -1798.19476341
 
 d Force = 0.1052557E+00[ 0.449E-01, 0.166E+00]  d Energy = 0.1054837E+00-0.228E-03
 d Force = 0.4734758E+00[ 0.159E+00, 0.788E+00]  d Ewald  = 0.4733656E+00 0.110E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.542185    1.134182
  FORCE total and by dimension   19.644608    3.256312
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.194839  see above
  kinetic energy EKIN   =        11.895702
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.299136 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1926: real time      0.1999
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135904.01 KBytes
  max/ min on nodes  :       7059.59       4294.45

    ORTHCH:  cpu time      0.2239: real time      0.2254
     LOOP+:  cpu time      8.6106: real time      8.6805


--------------------------------------- Iteration    700(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7648: real time      2.7852
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0499: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8880: real time      2.9094

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1104397E+00  (-0.1733395E-02)
 number of electron    1199.9999951 magnetization 
 augmentation part      -32.0646824 magnetization 

  free energy =  -0.179830527348E+04  energy without entropy=  -0.179830477195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    700(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0888: real time      0.0893
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2265: real time      0.2280
  RMM-DIIS:  cpu time      1.1392: real time      1.1472
    ORTHCH:  cpu time      0.0549: real time      0.0552
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5734: real time      1.5841

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1310813E-02  (-0.1472612E-02)
 number of electron    1199.9999951 magnetization 
 augmentation part      -32.0656209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6908
  0.6908

  free energy =  -0.179830658429E+04  energy without entropy=  -0.179830610234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    700(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2841: real time      0.2857
  RMM-DIIS:  cpu time      1.2210: real time      1.2309
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6839: real time      1.6970

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.3445536E-03  (-0.3528151E-03)
 number of electron    1199.9999951 magnetization 
 augmentation part      -32.0660461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7339
  0.7339  0.7339

  free energy =  -0.179830692885E+04  energy without entropy=  -0.179830645442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    700(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2267: real time      0.2281
  RMM-DIIS:  cpu time      0.8578: real time      0.8669
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2134: real time      1.2249

 eigenvalue-minimisations  :  1163
 total energy-change (2. order) :-0.8050876E-05  (-0.4247255E-04)
 number of electron    1199.9999951 magnetization 
 augmentation part      -32.0660461 magnetization 

  free energy =  -0.179830693690E+04  energy without entropy=  -0.179830646323E+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      0.5751: real time      0.5840
    FORCOR:  cpu time      0.1002: real time      0.1006
    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  =     -1798.30693690 eV

  energy  without entropy=    -1798.30646323  energy(sigma->0) =    -1798.30670007
 
 d Force = 0.1119298E+00[ 0.500E-01, 0.174E+00]  d Energy = 0.1120984E+00-0.169E-03
 d Force = 0.6352282E+00[ 0.311E+00, 0.959E+00]  d Ewald  = 0.6351073E+00 0.121E-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     3.580446    1.120932
  FORCE total and by dimension   19.415105    3.272035
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.306937  see above
  kinetic energy EKIN   =        12.007127
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.299810 eV

  maximum distance moved by ions :      0.10E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   302.448
 mean temperature <T/S>/<1/S>  :   302.448

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.2615: real time      0.3025
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135904.43 KBytes
  max/ min on nodes  :       7063.46       4292.95

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.7606: real time      8.8740


--------------------------------------- Iteration    701(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7357: real time      2.7551
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8606: real time      2.8808

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1097725E+00  (-0.1849205E-02)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.0654585 magnetization 

  free energy =  -0.179841670137E+04  energy without entropy=  -0.179841534465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    701(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0609
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2277: real time      0.2292
  RMM-DIIS:  cpu time      1.0611: real time      1.0742
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0488: real time      0.0491
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4682: real time      1.4851

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1366622E-02  (-0.1543090E-02)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.0658414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6874
  0.6874

  free energy =  -0.179841806799E+04  energy without entropy=  -0.179841682318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    701(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2259: real time      0.2273
  RMM-DIIS:  cpu time      1.2869: real time      1.2960
    ORTHCH:  cpu time      0.0557: real time      0.0561
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6908: real time      1.7024

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.3605834E-03  (-0.3710987E-03)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.0659937 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6900
  0.6900  0.6900

  free energy =  -0.179841842857E+04  energy without entropy=  -0.179841719493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    701(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2252: real time      0.2268
  RMM-DIIS:  cpu time      0.8337: real time      0.8406
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1866: real time      1.1959

 eigenvalue-minimisations  :  1158
 total energy-change (2. order) :-0.3973029E-05  (-0.4048963E-04)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.0659937 magnetization 

  free energy =  -0.179841843255E+04  energy without entropy=  -0.179841720272E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0490: real time      0.0494
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5797: real time      0.5832
    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  =     -1798.41843255 eV

  energy  without entropy=    -1798.41720272  energy(sigma->0) =    -1798.41781763
 
 d Force = 0.1113116E+00[ 0.477E-01, 0.175E+00]  d Energy = 0.1114956E+00-0.184E-03
 d Force = 0.7249546E+00[ 0.390E+00, 0.106E+01]  d Ewald  = 0.7248301E+00 0.124E-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     3.587579    1.107641
  FORCE total and by dimension   19.184909    3.253711
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.418433  see above
  kinetic energy EKIN   =        12.117944
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.300489 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.1917: real time      0.1987
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135914.84 KBytes
  max/ min on nodes  :       7065.41       4292.98

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      8.5450: real time      8.6213


--------------------------------------- Iteration    702(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.7633: real time      2.7835
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8875: real time      2.9087

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1014531E+00  (-0.2726850E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0657189 magnetization 

  free energy =  -0.179851988167E+04  energy without entropy=  -0.179851717529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    702(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0615
    SETDIJ:  cpu time      0.0114: real time      0.0119
    EDDIAG:  cpu time      0.2286: real time      0.2302
  RMM-DIIS:  cpu time      1.0167: real time      1.0239
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4253: real time      1.4367

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1908440E-02  (-0.2042725E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0666016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6460
  0.6460

  free energy =  -0.179852179011E+04  energy without entropy=  -0.179851929864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    702(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2256: real time      0.2270
  RMM-DIIS:  cpu time      1.2143: real time      1.2234
    ORTHCH:  cpu time      0.0560: real time      0.0563
       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      1.6187: real time      1.6304

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.5131400E-03  (-0.5205101E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0673198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6719
  0.6719  0.6719

  free energy =  -0.179852230325E+04  energy without entropy=  -0.179851977954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    702(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2257: real time      0.2272
  RMM-DIIS:  cpu time      0.8682: real time      0.8746
    ORTHCH:  cpu time      0.0548: real time      0.0551
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.2206: real time      1.2292

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.2327040E-04  (-0.5565011E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0673198 magnetization 

  free energy =  -0.179852232652E+04  energy without entropy=  -0.179851982630E+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      0.5787: real time      0.5821
    FORCOR:  cpu time      0.1001: real time      0.1011
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.52232652 eV

  energy  without entropy=    -1798.51982630  energy(sigma->0) =    -1798.52107641
 
 d Force = 0.1036733E+00[ 0.386E-01, 0.169E+00]  d Energy = 0.1038940E+00-0.221E-03
 d Force = 0.7409019E+00[ 0.396E+00, 0.109E+01]  d Ewald  = 0.7407724E+00 0.130E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1252: real time      0.1257


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.565912    1.095520
  FORCE total and by dimension   18.974968    3.200756
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.522327  see above
  kinetic energy EKIN   =        12.221178
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.301148 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1940: real time      0.2020
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135920.55 KBytes
  max/ min on nodes  :       7067.48       4292.06

    ORTHCH:  cpu time      0.2234: real time      0.2249
     LOOP+:  cpu time      8.5400: real time      8.6131


--------------------------------------- Iteration    703(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.4347: real time      3.4559
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.5590: real time      3.5810

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.8796165E-01  (-0.2765387E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0681584 magnetization 

  free energy =  -0.179861026490E+04  energy without entropy=  -0.179860600493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    703(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2266: real time      0.2280
  RMM-DIIS:  cpu time      1.0182: real time      1.0256
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4245: real time      1.4343

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1863175E-02  (-0.2024009E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0690639 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6480
  0.6480

  free energy =  -0.179861212808E+04  energy without entropy=  -0.179860776777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    703(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2263: real time      0.2277
  RMM-DIIS:  cpu time      1.2191: real time      1.2285
    ORTHCH:  cpu time      0.0561: real time      0.0564
       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      1.6244: real time      1.6362

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4985987E-03  (-0.5074169E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0691284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6795
  0.6795  0.6795

  free energy =  -0.179861262668E+04  energy without entropy=  -0.179860836811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    703(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2262: real time      0.2277
  RMM-DIIS:  cpu time      0.8833: real time      0.8902
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2374: real time      1.2467

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.1743351E-04  (-0.5750617E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0691284 magnetization 

  free energy =  -0.179861264411E+04  energy without entropy=  -0.179860833848E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0503
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5836: real time      0.5887
    FORCOR:  cpu time      0.1010: real time      0.1013
    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  =     -1798.61264411 eV

  energy  without entropy=    -1798.60833848  energy(sigma->0) =    -1798.61049129
 
 d Force = 0.9010348E-01[ 0.241E-01, 0.156E+00]  d Energy = 0.9031759E-01-0.214E-03
 d Force = 0.6856888E+00[ 0.333E+00, 0.104E+01]  d Ewald  = 0.6855589E+00 0.130E-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     3.510777    1.085155
  FORCE total and by dimension   18.795429    3.109808
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.612644  see above
  kinetic energy EKIN   =        12.310922
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.301722 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1907: real time      0.1988
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135933.94 KBytes
  max/ min on nodes  :       7068.33       4291.89

    ORTHCH:  cpu time      0.2231: real time      0.2245
     LOOP+:  cpu time      9.1856: real time      9.2607


--------------------------------------- Iteration    704(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8185: real time      2.8396
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9416: real time      2.9640

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.6984997E-01  (-0.2925424E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0711442 magnetization 

  free energy =  -0.179868247664E+04  energy without entropy=  -0.179867607067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    704(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2735: real time      0.2752
  RMM-DIIS:  cpu time      1.0213: real time      1.0285
    ORTHCH:  cpu time      0.0550: real time      0.0555
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4734: real time      1.4835

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1797416E-02  (-0.1988429E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0716807 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6604
  0.6604

  free energy =  -0.179868427406E+04  energy without entropy=  -0.179867801681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    704(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      2.4467: real time      2.4618
    ORTHCH:  cpu time      0.0557: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0491: real time      0.0494
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8540: real time      2.8722

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4474064E-03  (-0.4561215E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0724788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7378
  0.7378  0.7378

  free energy =  -0.179868472146E+04  energy without entropy=  -0.179867830385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    704(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0836
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2233: real time      0.2248
  RMM-DIIS:  cpu time      0.8985: real time      0.9054
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2560: real time      1.2821

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) :-0.1395127E-04  (-0.5661712E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0724788 magnetization 

  free energy =  -0.179868473542E+04  energy without entropy=  -0.179867851755E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0484: real time      0.0487
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5990: real time      0.6027
    FORCOR:  cpu time      0.1006: real time      0.1010
    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  =     -1798.68473542 eV

  energy  without entropy=    -1798.67851755  energy(sigma->0) =    -1798.68162648
 
 d Force = 0.7190996E-01[ 0.513E-02, 0.139E+00]  d Energy = 0.7209131E-01-0.181E-03
 d Force = 0.5656098E+00[ 0.206E+00, 0.926E+00]  d Ewald  = 0.5654912E+00 0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.427268    1.077057
  FORCE total and by dimension   18.655167    2.985305
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.684735  see above
  kinetic energy EKIN   =        12.382571
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.302165 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1900: real time      0.1986
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135932.22 KBytes
  max/ min on nodes  :       7071.02       4293.15

    ORTHCH:  cpu time      0.2238: real time      0.2252
     LOOP+:  cpu time      9.8795: real time      9.9778


--------------------------------------- Iteration    705(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7301: real time      2.7494
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8527: real time      2.8733

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.4857269E-01  (-0.2932078E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0741157 magnetization 

  free energy =  -0.179873329415E+04  energy without entropy=  -0.179872486924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    705(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0980: real time      0.0986
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2248: real time      0.2263
  RMM-DIIS:  cpu time      1.0154: real time      1.0233
    ORTHCH:  cpu time      0.0577: real time      0.0581
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4602: real time      1.4709

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1899165E-02  (-0.2079482E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0779607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6108
  0.6108

  free energy =  -0.179873519332E+04  energy without entropy=  -0.179872540375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    705(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0583
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      1.2169: real time      1.2259
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6248: real time      1.6364

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4926597E-03  (-0.5063362E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0740957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4320
  0.4320  0.4320

  free energy =  -0.179873568598E+04  energy without entropy=  -0.179872766985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    705(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      0.8819: real time      0.8883
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2370: real time      1.2455

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.1847916E-04  (-0.5893973E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0740957 magnetization 

  free energy =  -0.179873570446E+04  energy without entropy=  -0.179872681968E+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      0.5819: real time      0.5856
    FORCOR:  cpu time      0.1009: 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  =     -1798.73570446 eV

  energy  without entropy=    -1798.72681968  energy(sigma->0) =    -1798.73126207
 
 d Force = 0.5071399E-01[-0.162E-01, 0.118E+00]  d Energy = 0.5096904E-01-0.255E-03
 d Force = 0.3896476E+00[ 0.253E-01, 0.754E+00]  d Ewald  = 0.3895425E+00 0.105E-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     3.318796    1.071409
  FORCE total and by dimension   18.557352    2.851062
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.735704  see above
  kinetic energy EKIN   =        12.433131
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.302573 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1919: real time      0.2001
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135932.22 KBytes
  max/ min on nodes  :       7074.13       4290.78

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      8.5153: real time      8.5863


--------------------------------------- Iteration    706(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.7329: real time      2.7533
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8568: real time      2.8781

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.2561624E-01  (-0.3114496E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0797554 magnetization 

  free energy =  -0.179876130222E+04  energy without entropy=  -0.179874968411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    706(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2485: real time      0.2501
  RMM-DIIS:  cpu time      1.0529: real time      1.0604
    ORTHCH:  cpu time      0.0722: real time      0.0725
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4968: real time      1.5070

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2131632E-02  (-0.2315473E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0786467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6433
  0.6433

  free energy =  -0.179876343385E+04  energy without entropy=  -0.179875271144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    706(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2264: real time      0.2279
  RMM-DIIS:  cpu time      1.2229: real time      1.2317
    ORTHCH:  cpu time      0.0565: 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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6298: real time      1.6410

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.5864229E-03  (-0.5917708E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0828722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4111
  0.4587  0.3635

  free energy =  -0.179876402027E+04  energy without entropy=  -0.179875183174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    706(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      0.8879: real time      0.8942
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2468: real time      1.2557

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) :-0.3290650E-04  (-0.6642416E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0828722 magnetization 

  free energy =  -0.179876405318E+04  energy without entropy=  -0.179875284557E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0498
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5799: real time      0.5834
    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  =     -1798.76405318 eV

  energy  without entropy=    -1798.75284557  energy(sigma->0) =    -1798.75844938
 
 d Force = 0.2808491E-01[-0.389E-01, 0.951E-01]  d Energy = 0.2834872E-01-0.264E-03
 d Force = 0.1698705E+00[-0.196E+00, 0.536E+00]  d Ewald  = 0.1697812E+00 0.894E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: 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     3.189179    1.068446
  FORCE total and by dimension   18.506025    2.858428
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.764053  see above
  kinetic energy EKIN   =        12.461172
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.302881 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1828: real time      0.2284
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135933.18 KBytes
  max/ min on nodes  :       7071.97       4290.75

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.5592: real time      8.6803


--------------------------------------- Iteration    707(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8351: real time      2.8553
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9591: real time      2.9801

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.3768298E-02  (-0.2624731E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0842215 magnetization 

  free energy =  -0.179876778857E+04  energy without entropy=  -0.179875440287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    707(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0875: real time      0.0882
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2259: real time      0.2273
  RMM-DIIS:  cpu time      1.0500: real time      1.0576
    ORTHCH:  cpu time      0.0906: real time      0.0910
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5194: real time      1.5299

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1967242E-02  (-0.2299190E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0920086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5284
  0.5284

  free energy =  -0.179876975581E+04  energy without entropy=  -0.179875335366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    707(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2276: real time      0.2292
  RMM-DIIS:  cpu time      1.2283: real time      1.2385
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.0676: real time      0.0680
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6587: real time      1.6716

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.5615943E-03  (-0.5815576E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0800142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4109
  0.5764  0.2453

  free energy =  -0.179877031741E+04  energy without entropy=  -0.179875853911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    707(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2637: real time      0.2652
  RMM-DIIS:  cpu time      0.9045: real time      0.9122
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2960: real time      1.3059

 eigenvalue-minimisations  :  1299
 total energy-change (2. order) : 0.9492833E-04  (-0.7211257E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0800142 magnetization 

  free energy =  -0.179877022248E+04  energy without entropy=  -0.179875616107E+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      0.5803: real time      0.5838
    FORCOR:  cpu time      0.1006: 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  =     -1798.77022248 eV

  energy  without entropy=    -1798.75616107  energy(sigma->0) =    -1798.76319177
 
 d Force = 0.5862548E-02[-0.603E-01, 0.720E-01]  d Energy = 0.6169299E-02-0.307E-03
 d Force =-0.8189372E-01[-0.447E+00, 0.284E+00]  d Ewald  =-0.8196049E-01 0.668E-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     3.063372    1.067706
  FORCE total and by dimension   18.493205    2.827026
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.770222  see above
  kinetic energy EKIN   =        12.467089
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.303133 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1836: real time      0.2189
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135937.03 KBytes
  max/ min on nodes  :       7072.86       4292.16

    ORTHCH:  cpu time      0.2223: real time      0.2236
     LOOP+:  cpu time      8.7616: real time      8.8610


--------------------------------------- Iteration    708(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0128: real time      0.0128
     EDDAV:  cpu time      2.8581: real time      2.8785
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9826: real time      3.0039

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1643179E-01  (-0.2473994E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0920247 magnetization 

  free energy =  -0.179875388561E+04  energy without entropy=  -0.179873670729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    708(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0626
    SETDIJ:  cpu time      0.0113: real time      0.0115
    EDDIAG:  cpu time      0.2302: real time      0.2318
  RMM-DIIS:  cpu time      1.0172: real time      1.0250
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4284: real time      1.4403

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1756989E-02  (-0.2168873E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0883123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6359
  0.6359

  free energy =  -0.179875564260E+04  energy without entropy=  -0.179874011975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    708(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2263: real time      0.2277
  RMM-DIIS:  cpu time      1.1923: real time      1.2011
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5973: real time      1.6086

 eigenvalue-minimisations  :  1765
 total energy-change (2. order) :-0.5044662E-03  (-0.4915926E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0988385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4142
  0.6198  0.2085

  free energy =  -0.179875614707E+04  energy without entropy=  -0.179873688391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    708(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2260: real time      0.2276
  RMM-DIIS:  cpu time      0.9048: real time      0.9114
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2595: real time      1.2684

 eigenvalue-minimisations  :  1293
 total energy-change (2. order) : 0.8096255E-04  (-0.6873772E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0988385 magnetization 

  free energy =  -0.179875606610E+04  energy without entropy=  -0.179873953583E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0491: real time      0.0493
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5791: real time      0.5825
    FORCOR:  cpu time      0.1023: real time      0.1027
    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  =     -1798.75606610 eV

  energy  without entropy=    -1798.73953583  energy(sigma->0) =    -1798.74780097
 
 d Force =-0.1442846E-01[-0.799E-01, 0.511E-01]  d Energy =-0.1415637E-01-0.272E-03
 d Force =-0.3512590E+00[-0.714E+00, 0.110E-01]  d Ewald  =-0.3513015E+00 0.425E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: 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     2.990457    1.069062
  FORCE total and by dimension   18.516696    2.764634
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.756066  see above
  kinetic energy EKIN   =        12.452806
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.303261 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1853: real time      0.2118
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135924.96 KBytes
  max/ min on nodes  :       7070.34       4292.95

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.5995: real time      8.6948


--------------------------------------- Iteration    709(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.7339: real time      2.7535
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8557: real time      2.8762

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.3356047E-01  (-0.2633329E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0956889 magnetization 

  free energy =  -0.179872258660E+04  energy without entropy=  -0.179870433401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    709(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0615
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2282: real time      0.2298
  RMM-DIIS:  cpu time      1.0182: real time      1.0258
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4258: real time      1.4372

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1741936E-02  (-0.2549771E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1104357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4612
  0.4612

  free energy =  -0.179872432853E+04  energy without entropy=  -0.179870065090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    709(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2266: real time      0.2283
  RMM-DIIS:  cpu time      1.2341: real time      1.2441
    ORTHCH:  cpu time      0.0785: real time      0.0788
       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      1.6631: real time      1.6759

 eigenvalue-minimisations  :  1725
 total energy-change (2. order) :-0.6791238E-03  (-0.6346675E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0836015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4356
  0.6742  0.1971

  free energy =  -0.179872500766E+04  energy without entropy=  -0.179871079624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    709(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      0.9994: real time      1.0070
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4063: real time      1.4165

 eigenvalue-minimisations  :  1454
 total energy-change (2. order) : 0.4977838E-03  (-0.8950756E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0963190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4539
  0.5785  0.5785  0.2048

  free energy =  -0.179872450987E+04  energy without entropy=  -0.179870538881E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    709(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2812: real time      0.2829
  RMM-DIIS:  cpu time      0.7261: real time      0.7314
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1355: real time      1.1435

 eigenvalue-minimisations  :   983
 total energy-change (2. order) : 0.2053262E-04  (-0.3009074E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0963190 magnetization 

  free energy =  -0.179872448934E+04  energy without entropy=  -0.179870524236E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0491: real time      0.0494
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5787: real time      0.5825
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.72448934 eV

  energy  without entropy=    -1798.70524236  energy(sigma->0) =    -1798.71486585
 
 d Force =-0.3172142E-01[-0.961E-01, 0.326E-01]  d Energy =-0.3157676E-01-0.145E-03
 d Force =-0.6264537E+00[-0.983E+00,-0.270E+00]  d Ewald  =-0.6264798E+00 0.261E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: 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     2.878211    1.071880
  FORCE total and by dimension   18.565503    2.664847
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.724489  see above
  kinetic energy EKIN   =        12.421300
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.303190 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1901: real time      0.1997
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135929.33 KBytes
  max/ min on nodes  :       7070.36       4294.48

    ORTHCH:  cpu time      0.2222: real time      0.2238
     LOOP+:  cpu time      9.8237: real time      9.9074


--------------------------------------- Iteration    710(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.7514: real time      2.7728
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8745: real time      2.8970

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.4713208E-01  (-0.2343325E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1057084 magnetization 

  free energy =  -0.179867737779E+04  energy without entropy=  -0.179865437196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    710(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2275: real time      0.2291
  RMM-DIIS:  cpu time      1.1139: real time      1.1221
    ORTHCH:  cpu time      0.0547: real time      0.0550
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5198: real time      1.5308

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2152031E-02  (-0.2412256E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0916951 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4241
  0.4241

  free energy =  -0.179867952982E+04  energy without entropy=  -0.179866174982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    710(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2258: real time      0.2273
  RMM-DIIS:  cpu time      1.1881: real time      1.1980
    ORTHCH:  cpu time      0.0562: real time      0.0567
       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      1.5928: real time      1.6055

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4189089E-03  (-0.6328183E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1176606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3922
  0.6065  0.1780

  free energy =  -0.179867994873E+04  energy without entropy=  -0.179865348567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    710(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2251: real time      0.2266
  RMM-DIIS:  cpu time      0.9771: real time      0.9847
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3810: real time      1.3913

 eigenvalue-minimisations  :  1377
 total energy-change (2. order) : 0.3328363E-03  (-0.7768725E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1019156 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3517
  0.4437  0.4437  0.1677

  free energy =  -0.179867961590E+04  energy without entropy=  -0.179865842784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    710(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2249: real time      0.2265
  RMM-DIIS:  cpu time      0.7076: real time      0.7184
    ORTHCH:  cpu time      0.0632: real time      0.0634
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0683: real time      1.0815

 eigenvalue-minimisations  :   957
 total energy-change (2. order) : 0.2512944E-04  (-0.2272283E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1019156 magnetization 

  free energy =  -0.179867959077E+04  energy without entropy=  -0.179865792326E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0489: real time      0.0491
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      1.7369: real time      1.7423
    FORCOR:  cpu time      0.1012: real time      0.1015
    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  =     -1798.67959077 eV

  energy  without entropy=    -1798.65792326  energy(sigma->0) =    -1798.66875701
 
 d Force =-0.4505927E-01[-0.108E+00, 0.182E-01]  d Energy =-0.4489857E-01-0.161E-03
 d Force =-0.8940693E+00[-0.124E+01,-0.545E+00]  d Ewald  =-0.8940818E+00 0.125E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: 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     2.733865    1.075900
  FORCE total and by dimension   18.635137    2.535137
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.679591  see above
  kinetic energy EKIN   =        12.376509
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.303082 eV

  maximum distance moved by ions :      0.10E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   319.917
 mean temperature <T/S>/<1/S>  :   319.917

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.2106: real time      0.2463
    FEWALD:  cpu time      0.0086: real time      0.0086

 real space projection operators:
  total allocation   :     135934.84 KBytes
  max/ min on nodes  :       7071.59       4294.24

    ORTHCH:  cpu time      0.2374: real time      0.2387
     LOOP+:  cpu time     10.9650: real time     11.1102


--------------------------------------- Iteration    711(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0827: real time      0.0834
    SETDIJ:  cpu time      0.4378: real time      0.4387
     EDDAV:  cpu time      3.5635: real time      3.5910
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.1376: real time      4.1669

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.5612182E-01  (-0.3320845E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1073356 magnetization 

  free energy =  -0.179862349407E+04  energy without entropy=  -0.179860032145E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    711(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0659
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2283: real time      0.2299
  RMM-DIIS:  cpu time      1.0180: real time      1.0256
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4253: real time      1.4424

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2469347E-02  (-0.2296452E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1257102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2502
  0.2502

  free energy =  -0.179862596342E+04  energy without entropy=  -0.179859667338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    711(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      1.2079: real time      1.2166
    ORTHCH:  cpu time      0.0564: real time      0.0570
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6165: real time      1.6280

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.1873393E-03  (-0.5559526E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1016620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3089
  0.4664  0.1515

  free energy =  -0.179862615076E+04  energy without entropy=  -0.179860440602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    711(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0871: real time      0.0876
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2227: real time      0.2241
  RMM-DIIS:  cpu time      0.9202: real time      0.9271
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3497: real time      1.3592

 eigenvalue-minimisations  :  1302
 total energy-change (2. order) : 0.1456087E-03  (-0.6331450E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1084169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3602
  0.4644  0.4644  0.1518

  free energy =  -0.179862600515E+04  energy without entropy=  -0.179860190122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    711(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2266: real time      0.2280
  RMM-DIIS:  cpu time      0.6766: real time      0.6822
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0317: real time      1.0394

 eigenvalue-minimisations  :   934
 total energy-change (2. order) : 0.2003859E-04  (-0.1678532E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1084169 magnetization 

  free energy =  -0.179862598511E+04  energy without entropy=  -0.179860190338E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0497
    FORLOC:  cpu time      0.0393: real time      0.0394
    FORNL :  cpu time      0.5795: real time      0.5832
    FORCOR:  cpu time      0.1003: 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  =     -1798.62598511 eV

  energy  without entropy=    -1798.60190338  energy(sigma->0) =    -1798.61394425
 
 d Force =-0.5375554E-01[-0.116E+00, 0.809E-02]  d Energy =-0.5360566E-01-0.150E-03
 d Force =-0.1144785E+01[-0.148E+01,-0.805E+00]  d Ewald  =-0.1144784E+01-0.990E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.1031


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.578095    1.080557
  FORCE total and by dimension   18.715801    2.379755
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.625985  see above
  kinetic energy EKIN   =        12.323056
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.302929 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1835: real time      0.2213
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135940.67 KBytes
  max/ min on nodes  :       7070.48       4294.48

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time     10.8880: real time     11.0398


--------------------------------------- Iteration    712(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7128: real time      2.7320
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8366: real time      2.8566

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5935717E-01  (-0.3782398E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1153744 magnetization 

  free energy =  -0.179856664798E+04  energy without entropy=  -0.179853996966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    712(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.0573: real time      1.0659
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0487: real time      0.0491
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4650: real time      1.4763

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1986901E-02  (-0.2207212E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1127848 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5807
  0.5807

  free energy =  -0.179856863488E+04  energy without entropy=  -0.179854285278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    712(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2277: real time      0.2292
  RMM-DIIS:  cpu time      1.2392: real time      1.2481
    ORTHCH:  cpu time      0.0709: real time      0.0712
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6623: real time      1.6737

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.4484199E-03  (-0.4670993E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1213692 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3588
  0.5372  0.1805

  free energy =  -0.179856908330E+04  energy without entropy=  -0.179854073570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    712(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      0.8643: real time      0.8705
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2205: real time      1.2290

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) : 0.5337505E-04  (-0.5522489E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1213692 magnetization 

  free energy =  -0.179856902993E+04  energy without entropy=  -0.179854306400E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0493: real time      0.0495
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5815: real time      0.5851
    FORCOR:  cpu time      0.1013: real time      0.1016
    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  =     -1798.56902993 eV

  energy  without entropy=    -1798.54306400  energy(sigma->0) =    -1798.55604696
 
 d Force =-0.5729445E-01[-0.118E+00, 0.324E-02]  d Energy =-0.5695519E-01-0.339E-03
 d Force =-0.1369502E+01[-0.170E+01,-0.104E+01]  d Ewald  =-0.1369487E+01-0.153E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.693731    1.085166
  FORCE total and by dimension   18.795629    2.208239
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.569030  see above
  kinetic energy EKIN   =        12.266070
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.302960 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.005
    WAVPRE:  cpu time      0.1913: real time      0.2004
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135953.45 KBytes
  max/ min on nodes  :       7072.27       4295.77

    ORTHCH:  cpu time      0.2236: real time      0.2250
     LOOP+:  cpu time      8.5251: real time      8.5968


--------------------------------------- Iteration    713(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7722: real time      2.7924
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0531: real time      0.0535
    MIXING:  cpu time      0.0051: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      2.9028: real time      2.9240

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.5716092E-01  (-0.2243986E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1224355 magnetization 

  free energy =  -0.179851192238E+04  energy without entropy=  -0.179848335178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    713(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1136: real time      0.1143
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      1.0618: real time      1.0692
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5269: real time      1.5370

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1266089E-02  (-0.2860771E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1150223 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6439
  0.6439

  free energy =  -0.179851318847E+04  energy without entropy=  -0.179848656097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    713(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2267: real time      0.2288
  RMM-DIIS:  cpu time      1.1920: real time      1.2012
    ORTHCH:  cpu time      0.0701: real time      0.0704
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6133: real time      1.6257

 eigenvalue-minimisations  :  1708
 total energy-change (2. order) :-0.1191025E-02  (-0.6715622E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1417987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4530
  0.7503  0.1557

  free energy =  -0.179851437950E+04  energy without entropy=  -0.179847967458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    713(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0922: real time      0.0928
    SETDIJ:  cpu time      0.0246: real time      0.0246
    EDDIAG:  cpu time      0.2382: real time      0.2396
  RMM-DIIS:  cpu time      1.0303: real time      1.0380
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4947: real time      1.5050

 eigenvalue-minimisations  :  1507
 total energy-change (2. order) : 0.7587669E-03  (-0.1180199E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1128133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3661
  0.6492  0.3236  0.1255

  free energy =  -0.179851362073E+04  energy without entropy=  -0.179848742327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    713(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2921: real time      0.2936
  RMM-DIIS:  cpu time      0.7025: real time      0.7133
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.1230: real time      1.1362

 eigenvalue-minimisations  :   984
 total energy-change (2. order) : 0.9135954E-04  (-0.3404225E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1128133 magnetization 

  free energy =  -0.179851352937E+04  energy without entropy=  -0.179848538113E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0496
    FORLOC:  cpu time      0.0395: real time      0.0396
    FORNL :  cpu time      0.5823: real time      0.5859
    FORCOR:  cpu time      0.1005: real time      0.1010
    FORHAR:  cpu time      0.0499: real time      0.0500
    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  =     -1798.51352937 eV

  energy  without entropy=    -1798.48538113  energy(sigma->0) =    -1798.49945525
 
 d Force =-0.5573933E-01[-0.115E+00, 0.348E-02]  d Energy =-0.5550056E-01-0.239E-03
 d Force =-0.1562692E+01[-0.188E+01,-0.124E+01]  d Ewald  =-0.1562673E+01-0.194E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: 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     2.781221    1.088968
  FORCE total and by dimension   18.861475    2.277893
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.513529  see above
  kinetic energy EKIN   =        12.210612
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.302917 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1831: real time      0.2139
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135952.47 KBytes
  max/ min on nodes  :       7073.38       4298.10

    ORTHCH:  cpu time      0.2243: real time      0.2257
     LOOP+:  cpu time      9.9947: real time     10.1162


--------------------------------------- Iteration    714(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8470: real time      2.8695
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9699: real time      2.9932

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5175931E-01  (-0.3186697E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1243110 magnetization 

  free energy =  -0.179846186142E+04  energy without entropy=  -0.179843165697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    714(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      1.0166: real time      1.0243
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4258: real time      1.4361

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2091570E-02  (-0.2808027E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1299101 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5714
  0.5714

  free energy =  -0.179846395299E+04  energy without entropy=  -0.179843216593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    714(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0623
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2247: real time      0.2261
  RMM-DIIS:  cpu time      1.1599: real time      1.1685
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5654: real time      1.5780

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8822206E-03  (-0.6016259E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1104594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4152
  0.6590  0.1713

  free energy =  -0.179846483521E+04  energy without entropy=  -0.179843916250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    714(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2265: real time      0.2280
  RMM-DIIS:  cpu time      1.0152: real time      1.0226
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4215: real time      1.4316

 eigenvalue-minimisations  :  1452
 total energy-change (2. order) : 0.4784353E-03  (-0.9651740E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1303103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3226
  0.5880  0.2423  0.1377

  free energy =  -0.179846435678E+04  energy without entropy=  -0.179843251550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    714(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      0.6902: real time      0.6951
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.0448: real time      1.0519

 eigenvalue-minimisations  :   954
 total energy-change (2. order) : 0.7718700E-04  (-0.2532020E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1303103 magnetization 

  free energy =  -0.179846427959E+04  energy without entropy=  -0.179843407606E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0503
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5819: real time      0.5855
    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  =     -1798.46427959 eV

  energy  without entropy=    -1798.43407606  energy(sigma->0) =    -1798.44917783
 
 d Force =-0.4937729E-01[-0.107E+00, 0.860E-02]  d Energy =-0.4924978E-01-0.128E-03
 d Force =-0.1720472E+01[-0.203E+01,-0.141E+01]  d Ewald  =-0.1720440E+01-0.321E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: 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     2.835283    1.091502
  FORCE total and by dimension   18.905372    2.324933
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.464280  see above
  kinetic energy EKIN   =        12.161465
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.302814 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1904: real time      0.2013
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135960.29 KBytes
  max/ min on nodes  :       7071.49       4299.77

    ORTHCH:  cpu time      0.2221: real time      0.2237
     LOOP+:  cpu time      9.7636: real time      9.8512


--------------------------------------- Iteration    715(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7949: real time      2.8160
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9210: real time      2.9430

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.4197882E-01  (-0.3278801E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1297027 magnetization 

  free energy =  -0.179842237796E+04  energy without entropy=  -0.179839067804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    715(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0615
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.0165: real time      1.0243
    ORTHCH:  cpu time      0.0562: real time      0.0566
       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      1.4256: real time      1.4369

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2330606E-02  (-0.2554095E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1334953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5613
  0.5613

  free energy =  -0.179842470856E+04  energy without entropy=  -0.179839160495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    715(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0594
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2257: real time      0.2276
  RMM-DIIS:  cpu time      1.2128: real time      1.2215
    ORTHCH:  cpu time      0.0548: real time      0.0551
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6165: real time      1.6285

 eigenvalue-minimisations  :  1742
 total energy-change (2. order) :-0.6049255E-03  (-0.5214930E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1157560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3550
  0.5715  0.1384

  free energy =  -0.179842531349E+04  energy without entropy=  -0.179839720362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    715(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2436: real time      0.2450
  RMM-DIIS:  cpu time      0.9960: real time      1.0029
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4181: real time      1.4274

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.2383645E-03  (-0.7351112E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1290876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3174
  0.4134  0.4134  0.1254

  free energy =  -0.179842507512E+04  energy without entropy=  -0.179839290840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    715(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2249: real time      0.2263
  RMM-DIIS:  cpu time      0.6737: real time      0.6786
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.0263: real time      1.0336

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.1768502E-04  (-0.1522902E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1290876 magnetization 

  free energy =  -0.179842505744E+04  energy without entropy=  -0.179839320660E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0501
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5816: real time      0.5849
    FORCOR:  cpu time      0.1006: real time      0.1010
    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  =     -1798.42505744 eV

  energy  without entropy=    -1798.39320660  energy(sigma->0) =    -1798.40913202
 
 d Force =-0.3933677E-01[-0.967E-01, 0.180E-01]  d Energy =-0.3922215E-01-0.115E-03
 d Force =-0.1842008E+01[-0.214E+01,-0.154E+01]  d Ewald  =-0.1841966E+01-0.421E-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     2.850621    1.092660
  FORCE total and by dimension   18.925429    2.373846
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.425057  see above
  kinetic energy EKIN   =        12.122302
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.302756 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1841: real time      0.2229
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135957.62 KBytes
  max/ min on nodes  :       7070.79       4302.21

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      9.7391: real time      9.8496


--------------------------------------- Iteration    716(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7735: real time      2.7938
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8972: real time      2.9184

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.2895448E-01  (-0.3136294E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1316403 magnetization 

  free energy =  -0.179839612064E+04  energy without entropy=  -0.179836275362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    716(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2663: real time      0.2718
  RMM-DIIS:  cpu time      1.0180: real time      1.0256
    ORTHCH:  cpu time      0.0552: real time      0.0554
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4638: real time      1.4778

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1918834E-02  (-0.2675965E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1343251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6834
  0.6834

  free energy =  -0.179839803948E+04  energy without entropy=  -0.179836413389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    716(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2304: real time      0.2318
  RMM-DIIS:  cpu time      1.1602: real time      1.1695
    ORTHCH:  cpu time      0.0529: real time      0.0534
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5699: real time      1.5819

 eigenvalue-minimisations  :  1719
 total energy-change (2. order) :-0.6222542E-03  (-0.5107342E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1240735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4181
  0.6763  0.1600

  free energy =  -0.179839866173E+04  energy without entropy=  -0.179836787689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    716(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2256: real time      0.2271
  RMM-DIIS:  cpu time      0.9421: real time      0.9496
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3467: real time      1.3567

 eigenvalue-minimisations  :  1343
 total energy-change (2. order) : 0.2346376E-03  (-0.7969088E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1363528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3341
  0.4293  0.4293  0.1438

  free energy =  -0.179839842709E+04  energy without entropy=  -0.179836412351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    716(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2263: real time      0.2277
  RMM-DIIS:  cpu time      0.7444: real time      0.7554
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1003: real time      1.1135

 eigenvalue-minimisations  :   940
 total energy-change (2. order) : 0.3401846E-04  (-0.1730841E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1363528 magnetization 

  free energy =  -0.179839839307E+04  energy without entropy=  -0.179836544335E+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      0.5835: real time      0.5871
    FORCOR:  cpu time      0.1003: 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  =     -1798.39839307 eV

  energy  without entropy=    -1798.36544335  energy(sigma->0) =    -1798.38191821
 
 d Force =-0.2685922E-01[-0.838E-01, 0.301E-01]  d Energy =-0.2666436E-01-0.195E-03
 d Force =-0.1929223E+01[-0.222E+01,-0.164E+01]  d Ewald  =-0.1929171E+01-0.522E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0850


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.827622    1.092068
  FORCE total and by dimension   18.915180    2.417930
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.398393  see above
  kinetic energy EKIN   =        12.095536
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.302857 eV

  maximum distance moved by ions :      0.93E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1860: real time      0.2168
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135960.87 KBytes
  max/ min on nodes  :       7070.98       4302.28

    ORTHCH:  cpu time      0.2236: real time      0.2250
     LOOP+:  cpu time      9.7138: real time      9.8347


--------------------------------------- Iteration    717(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8558: real time      2.8784
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9807: real time      3.0041

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1520983E-01  (-0.2688854E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1372095 magnetization 

  free energy =  -0.179838321727E+04  energy without entropy=  -0.179834881168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    717(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2828: real time      0.2847
  RMM-DIIS:  cpu time      1.0286: real time      1.0359
    ORTHCH:  cpu time      0.0548: real time      0.0551
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4916: real time      1.5020

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1867556E-02  (-0.2793044E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1418135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6268
  0.6268

  free energy =  -0.179838508482E+04  energy without entropy=  -0.179834903231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    717(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      1.1838: real time      1.1931
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5883: real time      1.6001

 eigenvalue-minimisations  :  1742
 total energy-change (2. order) :-0.1074866E-02  (-0.6148599E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1152081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4036
  0.6689  0.1383

  free energy =  -0.179838615969E+04  energy without entropy=  -0.179835737086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    717(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0649
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2286: real time      0.2302
  RMM-DIIS:  cpu time      0.9738: real time      0.9810
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3825: real time      1.3977

 eigenvalue-minimisations  :  1396
 total energy-change (2. order) : 0.6519651E-03  (-0.8641807E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1380392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3109
  0.5788  0.2334  0.1206

  free energy =  -0.179838550772E+04  energy without entropy=  -0.179835003820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    717(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      0.6834: real time      0.6888
    ORTHCH:  cpu time      0.0553: real time      0.0557
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.0394: real time      1.0472

 eigenvalue-minimisations  :   954
 total energy-change (2. order) : 0.4409695E-04  (-0.2281344E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1380392 magnetization 

  free energy =  -0.179838546363E+04  energy without entropy=  -0.179835097433E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0487: real time      0.0489
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5800: real time      0.5840
    FORCOR:  cpu time      0.1001: real time      0.1006
    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  =     -1798.38546363 eV

  energy  without entropy=    -1798.35097433  energy(sigma->0) =    -1798.36821898
 
 d Force =-0.1309095E-01[-0.699E-01, 0.437E-01]  d Energy =-0.1292945E-01-0.162E-03
 d Force =-0.1986302E+01[-0.227E+01,-0.170E+01]  d Ewald  =-0.1986233E+01-0.686E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.764232    1.089402
  FORCE total and by dimension   18.869000    2.451960
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.385464  see above
  kinetic energy EKIN   =        12.082441
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.303023 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1902: real time      0.2014
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135954.09 KBytes
  max/ min on nodes  :       7067.54       4304.20

    ORTHCH:  cpu time      0.2229: real time      0.2247
     LOOP+:  cpu time      9.8414: real time      9.9348


--------------------------------------- Iteration    718(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.8136: real time      2.8339
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9395: real time      2.9607

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.2205131E-02  (-0.3725243E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1379829 magnetization 

  free energy =  -0.179838330259E+04  energy without entropy=  -0.179834734181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    718(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.0186: real time      1.0256
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4282: real time      1.4377

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2287484E-02  (-0.2970245E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1324279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5285
  0.5285

  free energy =  -0.179838559008E+04  energy without entropy=  -0.179835142515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    718(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2271: real time      0.2289
  RMM-DIIS:  cpu time      1.2668: real time      1.2780
    ORTHCH:  cpu time      0.0549: real time      0.0551
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6731: real time      1.6872

 eigenvalue-minimisations  :  1729
 total energy-change (2. order) :-0.9358310E-03  (-0.6217323E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1585277 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3812
  0.6265  0.1359

  free energy =  -0.179838652591E+04  energy without entropy=  -0.179834607672E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    718(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2256: real time      0.2270
  RMM-DIIS:  cpu time      1.0053: real time      1.0126
    ORTHCH:  cpu time      0.0942: real time      0.0946
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      0.0537: real time      0.0540
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4549: real time      1.4647

 eigenvalue-minimisations  :  1460
 total energy-change (2. order) : 0.5858645E-03  (-0.9172018E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1326162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2895
  0.5584  0.2059  0.1042

  free energy =  -0.179838594004E+04  energy without entropy=  -0.179835203728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    718(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2432: real time      0.2446
  RMM-DIIS:  cpu time      0.6881: real time      0.6929
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.0597: real time      1.0669

 eigenvalue-minimisations  :   956
 total energy-change (2. order) : 0.6206905E-04  (-0.2399403E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1326162 magnetization 

  free energy =  -0.179838587797E+04  energy without entropy=  -0.179835026236E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0527: real time      0.0529
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5810: real time      0.5843
    FORCOR:  cpu time      0.0994: real time      0.0998
    FORHAR:  cpu time      0.0499: 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  =     -1798.38587797 eV

  energy  without entropy=    -1798.35026236  energy(sigma->0) =    -1798.36807017
 
 d Force = 0.2897321E-03[-0.570E-01, 0.576E-01]  d Energy = 0.4143473E-03-0.125E-03
 d Force =-0.2017908E+01[-0.230E+01,-0.173E+01]  d Ewald  =-0.2017830E+01-0.779E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: 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     2.777991    1.085274
  FORCE total and by dimension   18.797492    2.469999
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.385878  see above
  kinetic energy EKIN   =        12.082651
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.303227 eV

  maximum distance moved by ions :      0.87E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1839: real time      0.2145
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135954.91 KBytes
  max/ min on nodes  :       7067.51       4304.97

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      9.8884: real time     10.0017


--------------------------------------- Iteration    719(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7538: real time      2.7741
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8773: real time      2.8986

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.9849086E-02  (-0.2780717E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1414702 magnetization 

  free energy =  -0.179839578913E+04  energy without entropy=  -0.179835950780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    719(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2296: real time      0.2313
  RMM-DIIS:  cpu time      1.0533: real time      1.0940
    ORTHCH:  cpu time      0.0663: real time      0.0666
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4729: real time      1.5165

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1736104E-02  (-0.3151779E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1479217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5786
  0.5786

  free energy =  -0.179839752523E+04  energy without entropy=  -0.179835927145E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    719(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2260: real time      0.2274
  RMM-DIIS:  cpu time      1.1630: real time      1.1724
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5688: real time      1.5806

 eigenvalue-minimisations  :  1731
 total energy-change (2. order) :-0.1445131E-02  (-0.7507258E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1191271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4320
  0.6999  0.1641

  free energy =  -0.179839897036E+04  energy without entropy=  -0.179836815106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    719(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2273: real time      0.2289
  RMM-DIIS:  cpu time      1.0410: real time      1.0517
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4479: real time      1.4612

 eigenvalue-minimisations  :  1450
 total energy-change (2. order) : 0.9472340E-03  (-0.1118945E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1500635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3247
  0.6738  0.1885  0.1119

  free energy =  -0.179839802313E+04  energy without entropy=  -0.179835884960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    719(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0848: real time      0.0854
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2227: real time      0.2241
  RMM-DIIS:  cpu time      0.7265: real time      0.7382
    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      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.1542: real time      1.1685

 eigenvalue-minimisations  :   990
 total energy-change (2. order) : 0.2277795E-03  (-0.3406301E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1387665 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4966
  0.8445  0.8445  0.1938  0.1036

  free energy =  -0.179839779535E+04  energy without entropy=  -0.179836154623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    719(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      0.8405: real time      0.8464
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.1949: real time      1.2031

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) : 0.9687332E-04  (-0.5291323E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1387665 magnetization 

  free energy =  -0.179839769848E+04  energy without entropy=  -0.179836101478E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0502
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5793: real time      0.5828
    FORCOR:  cpu time      0.1016: real time      0.1020
    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  =     -1798.39769848 eV

  energy  without entropy=    -1798.36101478  energy(sigma->0) =    -1798.37935663
 
 d Force = 0.1181175E-01[-0.462E-01, 0.699E-01]  d Energy = 0.1182050E-01-0.876E-05
 d Force =-0.2030534E+01[-0.231E+01,-0.175E+01]  d Ewald  =-0.2030455E+01-0.795E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: 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     2.781718    1.079663
  FORCE total and by dimension   18.700304    2.481596
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.397698  see above
  kinetic energy EKIN   =        12.094306
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.303393 eV

  maximum distance moved by ions :      0.86E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1845: real time      0.2155
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135946.18 KBytes
  max/ min on nodes  :       7066.02       4304.34

    ORTHCH:  cpu time      0.2240: real time      0.2254
     LOOP+:  cpu time     11.0474: real time     11.2118


--------------------------------------- Iteration    720(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.9288: real time      2.9497
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0490: real time      0.0492
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0529: real time      3.0747

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.1837300E-01  (-0.3149169E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1415188 magnetization 

  free energy =  -0.179841616835E+04  energy without entropy=  -0.179837869603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    720(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2277: real time      0.2292
  RMM-DIIS:  cpu time      1.0190: real time      1.0269
    ORTHCH:  cpu time      0.0548: real time      0.0550
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4269: real time      1.4373

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1848116E-02  (-0.2413789E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1346761 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4781
  0.4781

  free energy =  -0.179841801647E+04  energy without entropy=  -0.179838262725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    720(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0612
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2242: real time      0.2258
  RMM-DIIS:  cpu time      1.1703: real time      1.1788
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5738: real time      1.5858

 eigenvalue-minimisations  :  1722
 total energy-change (2. order) :-0.8245026E-03  (-0.5616798E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1619602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4163
  0.6933  0.1392

  free energy =  -0.179841884097E+04  energy without entropy=  -0.179837711192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    720(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2267: real time      0.2281
  RMM-DIIS:  cpu time      0.9672: real time      0.9743
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3725: real time      1.3821

 eigenvalue-minimisations  :  1398
 total energy-change (2. order) : 0.5375137E-03  (-0.8557635E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1324885 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3191
  0.6725  0.1831  0.1016

  free energy =  -0.179841830346E+04  energy without entropy=  -0.179838382614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    720(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2251: real time      0.2266
  RMM-DIIS:  cpu time      0.6854: real time      0.6907
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.0899: real time      1.0978

 eigenvalue-minimisations  :   955
 total energy-change (2. order) : 0.1523603E-03  (-0.2441725E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1416593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4760
  0.8141  0.8141  0.1715  0.1042

  free energy =  -0.179841815110E+04  energy without entropy=  -0.179838115818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    720(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      0.7704: real time      0.7758
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1251: real time      1.1328

 eigenvalue-minimisations  :  1065
 total energy-change (2. order) : 0.5476667E-04  (-0.2848525E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1416593 magnetization 

  free energy =  -0.179841809633E+04  energy without entropy=  -0.179838087119E+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      0.5796: real time      0.5846
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.41809633 eV

  energy  without entropy=    -1798.38087119  energy(sigma->0) =    -1798.39948376
 
 d Force = 0.2029178E-01[-0.388E-01, 0.794E-01]  d Energy = 0.2039785E-01-0.106E-03
 d Force =-0.2029795E+01[-0.231E+01,-0.175E+01]  d Ewald  =-0.2029709E+01-0.860E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.1052


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.771755    1.073520
  FORCE total and by dimension   18.593910    2.507251
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.418096  see above
  kinetic energy EKIN   =        12.114392
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.303704 eV

  maximum distance moved by ions :      0.85E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   314.505
 mean temperature <T/S>/<1/S>  :   314.505

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1952: real time      0.2321
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135935.45 KBytes
  max/ min on nodes  :       7065.59       4305.23

    ORTHCH:  cpu time      0.2225: real time      0.2238
     LOOP+:  cpu time     10.9824: real time     11.1301


--------------------------------------- Iteration    721(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7786: real time      2.7990
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.9035: real time      2.9248

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.2320219E-01  (-0.2476161E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1431389 magnetization 

  free energy =  -0.179844135329E+04  energy without entropy=  -0.179840388088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    721(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0613
    SETDIJ:  cpu time      0.0277: real time      0.0278
    EDDIAG:  cpu time      0.2490: real time      0.2506
  RMM-DIIS:  cpu time      1.0226: real time      1.0297
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4688: real time      1.4794

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1599717E-02  (-0.1633965E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1461137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3846
  0.3846

  free energy =  -0.179844295301E+04  energy without entropy=  -0.179840464986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    721(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2263: real time      0.2278
  RMM-DIIS:  cpu time      1.2658: real time      1.2747
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6708: real time      1.6821

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.3969516E-03  (-0.4213124E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1379501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3398
  0.5168  0.1628

  free energy =  -0.179844334996E+04  energy without entropy=  -0.179840694854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    721(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2238: real time      0.2253
  RMM-DIIS:  cpu time      0.8190: real time      0.8248
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1710: real time      1.1790

 eigenvalue-minimisations  :  1133
 total energy-change (2. order) : 0.6778379E-04  (-0.4198405E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1379501 magnetization 

  free energy =  -0.179844328218E+04  energy without entropy=  -0.179840481901E+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      0.5791: real time      0.5824
    FORCOR:  cpu time      0.1011: real time      0.1031
    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  =     -1798.44328218 eV

  energy  without entropy=    -1798.40481901  energy(sigma->0) =    -1798.42405059
 
 d Force = 0.2481139E-01[-0.356E-01, 0.852E-01]  d Energy = 0.2518585E-01-0.374E-03
 d Force =-0.2021814E+01[-0.231E+01,-0.174E+01]  d Ewald  =-0.2021720E+01-0.939E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0957


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.739260    1.066732
  FORCE total and by dimension   18.476338    2.533283
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.443282  see above
  kinetic energy EKIN   =        12.138957
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.304325 eV

  maximum distance moved by ions :      0.85E-03

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.1834: real time      0.2176
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135910.78 KBytes
  max/ min on nodes  :       7062.16       4308.37

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.5429: real time      8.6613


--------------------------------------- Iteration    722(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7854: real time      2.8060
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9122: real time      2.9338

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2352175E-01  (-0.2448004E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1403143 magnetization 

  free energy =  -0.179846687171E+04  energy without entropy=  -0.179842947161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    722(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2291: real time      0.2308
  RMM-DIIS:  cpu time      1.0161: real time      1.0236
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4259: real time      1.4361

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1646569E-02  (-0.1974659E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1594953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2579
  0.2579

  free energy =  -0.179846851827E+04  energy without entropy=  -0.179842689653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    722(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2257: real time      0.2274
  RMM-DIIS:  cpu time      1.2077: real time      1.2163
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6130: real time      1.6243

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.5808371E-03  (-0.5287390E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1261802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3999
  0.6976  0.1021

  free energy =  -0.179846909911E+04  energy without entropy=  -0.179843598445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    722(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2263: real time      0.2277
  RMM-DIIS:  cpu time      0.9030: real time      0.9092
    ORTHCH:  cpu time      0.0898: real time      0.0902
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3461: real time      1.3549

 eigenvalue-minimisations  :  1303
 total energy-change (2. order) : 0.4444025E-03  (-0.6433667E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1439939 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4088
  0.5617  0.5617  0.1030

  free energy =  -0.179846865471E+04  energy without entropy=  -0.179843079351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    722(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2260: real time      0.2276
  RMM-DIIS:  cpu time      0.6836: real time      0.6883
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0381: real time      1.0451

 eigenvalue-minimisations  :   949
 total energy-change (2. order) :-0.1251642E-04  (-0.2248943E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1439939 magnetization 

  free energy =  -0.179846866722E+04  energy without entropy=  -0.179843104163E+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      0.5784: real time      0.5820
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1798.46866722 eV

  energy  without entropy=    -1798.43104163  energy(sigma->0) =    -1798.44985443
 
 d Force = 0.2505351E-01[-0.363E-01, 0.864E-01]  d Energy = 0.2538505E-01-0.332E-03
 d Force =-0.2010017E+01[-0.230E+01,-0.172E+01]  d Ewald  =-0.2009925E+01-0.919E-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     2.739420    1.061364
  FORCE total and by dimension   18.383364    2.558985
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.468667  see above
  kinetic energy EKIN   =        12.163781
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.304886 eV

  maximum distance moved by ions :      0.87E-03

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.1906: real time      0.1998
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135911.65 KBytes
  max/ min on nodes  :       7062.76       4311.72

    ORTHCH:  cpu time      0.2247: real time      0.2264
     LOOP+:  cpu time      9.6726: real time      9.7525


--------------------------------------- Iteration    723(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.9136: real time      2.9363
       DOS:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.0491: real time      0.0493
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0374: real time      3.0609

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1947405E-01  (-0.2703535E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1495898 magnetization 

  free energy =  -0.179848812876E+04  energy without entropy=  -0.179844901089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    723(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      1.0155: real time      1.0234
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4267: real time      1.4372

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4368679E-02  (-0.2133818E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1024142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1527
  0.1527

  free energy =  -0.179849249744E+04  energy without entropy=  -0.179846684345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    723(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2259: real time      0.2274
  RMM-DIIS:  cpu time      1.1852: real time      1.1948
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5910: real time      1.6031

 eigenvalue-minimisations  :  1754
 total energy-change (2. order) : 0.2438497E-02  (-0.5407125E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1513703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3153
  0.5070  0.1235

  free energy =  -0.179849005894E+04  energy without entropy=  -0.179845040526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    723(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0621: real time      0.1122
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2219: real time      0.2234
  RMM-DIIS:  cpu time      0.9603: real time      0.9671
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3653: real time      1.4243

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1117467E-03  (-0.8698320E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1406620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2833
  0.5288  0.2013  0.1198

  free energy =  -0.179849017069E+04  energy without entropy=  -0.179845313408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    723(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2252: real time      0.2266
  RMM-DIIS:  cpu time      0.6667: real time      0.6717
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.0720: real time      1.0796

 eigenvalue-minimisations  :   933
 total energy-change (2. order) : 0.1396401E-03  (-0.2098101E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1422987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4927
  0.8284  0.8284  0.1218  0.1922

  free energy =  -0.179849003105E+04  energy without entropy=  -0.179845261110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    723(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1113: real time      0.1119
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2229: real time      0.2242
  RMM-DIIS:  cpu time      0.7226: real time      0.7280
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.1263: real time      1.1340

 eigenvalue-minimisations  :  1010
 total energy-change (2. order) : 0.1733175E-04  (-0.2507852E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1422987 magnetization 

  free energy =  -0.179849001372E+04  energy without entropy=  -0.179845218107E+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      0.5799: real time      0.5835
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.49001372 eV

  energy  without entropy=    -1798.45218107  energy(sigma->0) =    -1798.47109739
 
 d Force = 0.2126094E-01[-0.413E-01, 0.838E-01]  d Energy = 0.2134649E-01-0.856E-04
 d Force =-0.1999251E+01[-0.229E+01,-0.170E+01]  d Ewald  =-0.1999156E+01-0.953E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: 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     2.926552    1.056642
  FORCE total and by dimension   18.301580    2.764988
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.490014  see above
  kinetic energy EKIN   =        12.184813
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.305201 eV

  maximum distance moved by ions :      0.93E-03

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.1925: real time      0.2004
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135913.69 KBytes
  max/ min on nodes  :       7060.00       4312.00

    ORTHCH:  cpu time      0.2218: real time      0.2231
     LOOP+:  cpu time     10.9563: real time     11.1144


--------------------------------------- Iteration    724(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.8070: real time      2.8275
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9304: real time      2.9517

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.1136529E-01  (-0.2845903E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1391626 magnetization 

  free energy =  -0.179850139633E+04  energy without entropy=  -0.179846481622E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    724(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2276: real time      0.2297
  RMM-DIIS:  cpu time      1.0482: real time      1.0556
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0489: real time      0.0492
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4536: real time      1.4643

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.3576791E-02  (-0.1855792E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1853244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1010
  0.1010

  free energy =  -0.179850497312E+04  energy without entropy=  -0.179845862716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    724(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2357: real time      0.2373
  RMM-DIIS:  cpu time      1.2392: real time      1.2481
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6540: real time      1.6656

 eigenvalue-minimisations  :  1738
 total energy-change (2. order) : 0.1646147E-02  (-0.4220760E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1413701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2426
  0.3933  0.0919

  free energy =  -0.179850332698E+04  energy without entropy=  -0.179846648340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    724(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2246: real time      0.2261
  RMM-DIIS:  cpu time      0.8953: real time      0.9021
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2999: real time      1.3092

 eigenvalue-minimisations  :  1260
 total energy-change (2. order) :-0.1276686E-03  (-0.6397783E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1451294 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2391
  0.3128  0.3128  0.0917

  free energy =  -0.179850345465E+04  energy without entropy=  -0.179846563490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    724(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      0.6593: real time      0.6700
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.0147: real time      1.0277

 eigenvalue-minimisations  :   922
 total energy-change (2. order) : 0.1204096E-04  (-0.1361796E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1451294 magnetization 

  free energy =  -0.179850344260E+04  energy without entropy=  -0.179846603174E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5808: real time      0.5842
    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  =     -1798.50344260 eV

  energy  without entropy=    -1798.46603174  energy(sigma->0) =    -1798.48473717
 
 d Force = 0.1320196E-01[-0.506E-01, 0.770E-01]  d Energy = 0.1342889E-01-0.227E-03
 d Force =-0.1990050E+01[-0.229E+01,-0.169E+01]  d Ewald  =-0.1989956E+01-0.942E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: 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     3.095561    1.053999
  FORCE total and by dimension   18.255807    2.945834
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.503443  see above
  kinetic energy EKIN   =        12.197840
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.305603 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.1839: real time      0.2559
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135913.41 KBytes
  max/ min on nodes  :       7059.42       4313.41

    ORTHCH:  cpu time      0.2236: real time      0.2250
     LOOP+:  cpu time      9.6853: real time      9.8429


--------------------------------------- Iteration    725(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8481: real time      2.8712
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9736: real time      2.9975

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.7593662E-05  (-0.2472281E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1473607 magnetization 

  free energy =  -0.179850344705E+04  energy without entropy=  -0.179846518481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    725(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2286: real time      0.2309
  RMM-DIIS:  cpu time      1.0248: real time      1.0325
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4330: real time      1.4440

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.3354213E-02  (-0.1694564E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1099755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1375
  0.1375

  free energy =  -0.179850680126E+04  energy without entropy=  -0.179847894613E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    725(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2886: real time      0.2906
  RMM-DIIS:  cpu time      1.2484: real time      1.2573
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7159: real time      1.7281

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) : 0.1472531E-02  (-0.4510936E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1462138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1909
  0.2560  0.1258

  free energy =  -0.179850532873E+04  energy without entropy=  -0.179846732480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    725(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0873: real time      0.0878
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2238: real time      0.2252
  RMM-DIIS:  cpu time      0.8755: real time      0.8819
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2553: real time      1.2639

 eigenvalue-minimisations  :  1157
 total energy-change (2. order) :-0.3181115E-04  (-0.5551922E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1462138 magnetization 

  free energy =  -0.179850536054E+04  energy without entropy=  -0.179846850181E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0501
    FORLOC:  cpu time      0.0393: real time      0.0394
    FORNL :  cpu time      0.5790: real time      0.5827
    FORCOR:  cpu time      0.1005: real time      0.1009
    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  =     -1798.50536054 eV

  energy  without entropy=    -1798.46850181  energy(sigma->0) =    -1798.48693118
 
 d Force = 0.1661171E-02[-0.630E-01, 0.663E-01]  d Energy = 0.1917940E-02-0.257E-03
 d Force =-0.1982180E+01[-0.229E+01,-0.168E+01]  d Ewald  =-0.1982088E+01-0.922E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.239388    1.053373
  FORCE total and by dimension   18.244948    3.094330
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.505361  see above
  kinetic energy EKIN   =        12.199378
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.305983 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.992
    WAVPRE:  cpu time      0.1911: real time      0.1999
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135917.23 KBytes
  max/ min on nodes  :       7057.07       4314.86

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time      8.7142: real time      8.7911


--------------------------------------- Iteration    726(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8300: real time      2.8529
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9533: real time      2.9771

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1361372E-01  (-0.2438355E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1373616 magnetization 

  free energy =  -0.179849171501E+04  energy without entropy=  -0.179845596609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    726(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2409: real time      0.2424
  RMM-DIIS:  cpu time      1.0181: real time      1.0255
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4389: real time      1.4489

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2814491E-02  (-0.2537712E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1744039 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1735
  0.1735

  free energy =  -0.179849452951E+04  energy without entropy=  -0.179845070602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    726(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2269: real time      0.2289
  RMM-DIIS:  cpu time      1.1680: real time      1.1768
    ORTHCH:  cpu time      0.0558: real time      0.0569
       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      1.5732: real time      1.5858

 eigenvalue-minimisations  :  1733
 total energy-change (2. order) : 0.5977963E-03  (-0.6384259E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1228663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3411
  0.5764  0.1058

  free energy =  -0.179849393171E+04  energy without entropy=  -0.179846269384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    726(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0997
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2226: real time      0.2241
  RMM-DIIS:  cpu time      1.0054: real time      1.0125
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.4102: real time      1.4582

 eigenvalue-minimisations  :  1478
 total energy-change (2. order) : 0.2069482E-03  (-0.1099772E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1496921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2994
  0.6103  0.1849  0.1029

  free energy =  -0.179849372476E+04  energy without entropy=  -0.179845538993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    726(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      0.6954: real time      0.7005
    ORTHCH:  cpu time      0.0562: real time      0.0565
       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      1.1002: real time      1.1078

 eigenvalue-minimisations  :   966
 total energy-change (2. order) : 0.3099548E-03  (-0.2850519E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1407950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6548
  1.1655  1.1655  0.1020  0.1861

  free energy =  -0.179849341481E+04  energy without entropy=  -0.179845728951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    726(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2259: real time      0.2273
  RMM-DIIS:  cpu time      0.8778: real time      0.8840
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2308: real time      1.2392

 eigenvalue-minimisations  :  1277
 total energy-change (2. order) : 0.1145097E-04  (-0.7291611E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1407950 magnetization 

  free energy =  -0.179849340336E+04  energy without entropy=  -0.179845632303E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0512
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5808: real time      0.5844
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.49340336 eV

  energy  without entropy=    -1798.45632303  energy(sigma->0) =    -1798.47486319
 
 d Force =-0.1215048E-01[-0.772E-01, 0.529E-01]  d Energy =-0.1195719E-01-0.193E-03
 d Force =-0.1973263E+01[-0.228E+01,-0.166E+01]  d Ewald  =-0.1973176E+01-0.877E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.352864    1.054865
  FORCE total and by dimension   18.270795    3.206623
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.493403  see above
  kinetic energy EKIN   =        12.187169
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.306235 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1904: real time      0.1998
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135926.07 KBytes
  max/ min on nodes  :       7056.26       4316.73

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time     11.0473: real time     11.1787


--------------------------------------- Iteration    727(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      2.7188: real time      2.7387
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8418: real time      2.8624

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2830476E-01  (-0.2040546E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1450723 magnetization 

  free energy =  -0.179846511004E+04  energy without entropy=  -0.179842826834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    727(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.1085: real time      1.1167
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5199: real time      1.5307

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2721840E-02  (-0.1724188E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1116109 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2004
  0.2004

  free energy =  -0.179846783188E+04  energy without entropy=  -0.179844035313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    727(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2253: real time      0.2267
  RMM-DIIS:  cpu time      1.2355: real time      1.2447
    ORTHCH:  cpu time      0.0775: real time      0.0780
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6619: real time      1.6742

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1094895E-02  (-0.4771095E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1557437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3794
  0.6297  0.1291

  free energy =  -0.179846673699E+04  energy without entropy=  -0.179842733563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    727(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2247: real time      0.2261
  RMM-DIIS:  cpu time      0.9342: real time      0.9409
    ORTHCH:  cpu time      0.0556: real time      0.0560
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2862: real time      1.2953

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) : 0.6031354E-05  (-0.9833564E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1557437 magnetization 

  free energy =  -0.179846673096E+04  energy without entropy=  -0.179843220401E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0489: real time      0.0492
    FORLOC:  cpu time      0.0385: real time      0.0385
    FORNL :  cpu time      0.5804: real time      0.5838
    FORCOR:  cpu time      0.1005: 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  =     -1798.46673096 eV

  energy  without entropy=    -1798.43220401  energy(sigma->0) =    -1798.44946748
 
 d Force =-0.2679642E-01[-0.918E-01, 0.382E-01]  d Energy =-0.2667240E-01-0.124E-03
 d Force =-0.1959561E+01[-0.227E+01,-0.164E+01]  d Ewald  =-0.1959475E+01-0.858E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0807


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.424776    1.059625
  FORCE total and by dimension   18.353246    3.272369
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.466731  see above
  kinetic energy EKIN   =        12.160411
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.306320 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1899: real time      0.2021
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135936.04 KBytes
  max/ min on nodes  :       7053.03       4317.52

    ORTHCH:  cpu time      0.2219: real time      0.2235
     LOOP+:  cpu time      8.6441: real time      8.7249


--------------------------------------- Iteration    728(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.6937: real time      2.7133
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0488: real time      0.0492
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8163: real time      2.8369

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.4366316E-01  (-0.2459355E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1341012 magnetization 

  free energy =  -0.179842307383E+04  energy without entropy=  -0.179838953037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    728(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2630: real time      0.2645
  RMM-DIIS:  cpu time      1.0511: real time      1.0656
    ORTHCH:  cpu time      0.0549: real time      0.0553
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4935: real time      1.5105

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.3747478E-02  (-0.1743786E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1865957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1124
  0.1124

  free energy =  -0.179842682131E+04  energy without entropy=  -0.179838169878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    728(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2271: real time      0.2294
  RMM-DIIS:  cpu time      1.1764: real time      1.1851
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5837: real time      1.5958

 eigenvalue-minimisations  :  1750
 total energy-change (2. order) : 0.1988176E-02  (-0.4158132E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1364056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3270
  0.5529  0.1010

  free energy =  -0.179842483313E+04  energy without entropy=  -0.179839094545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    728(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2259: real time      0.2274
  RMM-DIIS:  cpu time      0.9039: real time      0.9111
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3104: real time      1.3202

 eigenvalue-minimisations  :  1291
 total energy-change (2. order) :-0.1461889E-03  (-0.6733245E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1389963 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4693
  0.1011  0.6535  0.6535

  free energy =  -0.179842497932E+04  energy without entropy=  -0.179839034534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    728(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2265: real time      0.2281
  RMM-DIIS:  cpu time      0.7080: real time      0.7129
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.0625: real time      1.0698

 eigenvalue-minimisations  :   935
 total energy-change (2. order) :-0.1058933E-04  (-0.2038819E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1389963 magnetization 

  free energy =  -0.179842498991E+04  energy without entropy=  -0.179839059108E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0379: real time      0.0381
    FORNL :  cpu time      0.5802: real time      0.5839
    FORCOR:  cpu time      0.1019: 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  =     -1798.42498991 eV

  energy  without entropy=    -1798.39059108  energy(sigma->0) =    -1798.40779050
 
 d Force =-0.4152309E-01[-0.107E+00, 0.240E-01]  d Energy =-0.4174104E-01 0.218E-03
 d Force =-0.1939089E+01[-0.226E+01,-0.162E+01]  d Ewald  =-0.1939016E+01-0.729E-04


--------------------------------------------------------------------------------------------------------


    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     3.458787    1.066351
  FORCE total and by dimension   18.469745    3.294534
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.424990  see above
  kinetic energy EKIN   =        12.119006
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.305984 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.996
    WAVPRE:  cpu time      0.1907: real time      0.1987
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135939.56 KBytes
  max/ min on nodes  :       7051.81       4318.84

    ORTHCH:  cpu time      0.2225: real time      0.2239
     LOOP+:  cpu time      9.6046: real time      9.6922


--------------------------------------- Iteration    729(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7784: real time      2.7986
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9023: real time      2.9234

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5654324E-01  (-0.2216336E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1431258 magnetization 

  free energy =  -0.179836843609E+04  energy without entropy=  -0.179833330985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    729(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2881: real time      0.2899
  RMM-DIIS:  cpu time      1.0286: real time      1.0361
    ORTHCH:  cpu time      0.0586: real time      0.0589
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4976: real time      1.5079

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3643808E-02  (-0.1869397E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0997718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1583
  0.1583

  free energy =  -0.179837207989E+04  energy without entropy=  -0.179834979557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    729(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      1.1931: real time      1.2027
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0502: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6010: real time      1.6131

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) : 0.1789886E-02  (-0.4767344E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1389271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2840
  0.4233  0.1446

  free energy =  -0.179837029001E+04  energy without entropy=  -0.179833603250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    729(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2257: real time      0.2272
  RMM-DIIS:  cpu time      0.8834: real time      0.8899
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2362: real time      1.2450

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.6817008E-04  (-0.6439769E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1389271 magnetization 

  free energy =  -0.179837035818E+04  energy without entropy=  -0.179833692754E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0486: real time      0.0489
    FORLOC:  cpu time      0.0393: real time      0.0394
    FORNL :  cpu time      0.5813: real time      0.5846
    FORCOR:  cpu time      0.1001: real time      0.1005
    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  =     -1798.37035818 eV

  energy  without entropy=    -1798.33692754  energy(sigma->0) =    -1798.35364286
 
 d Force =-0.5485331E-01[-0.119E+00, 0.972E-02]  d Energy =-0.5463173E-01-0.222E-03
 d Force =-0.1902910E+01[-0.222E+01,-0.158E+01]  d Ewald  =-0.1902851E+01-0.593E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.448955    1.075214
  FORCE total and by dimension   18.623252    3.267308
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.370358  see above
  kinetic energy EKIN   =        12.064345
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.306013 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.997
    WAVPRE:  cpu time      0.1897: real time      0.2005
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135938.55 KBytes
  max/ min on nodes  :       7051.03       4320.54

    ORTHCH:  cpu time      0.2220: real time      0.2233
     LOOP+:  cpu time      8.5753: real time      8.6862


--------------------------------------- Iteration    730(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7417: real time      2.7611
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8663: real time      2.8866

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.6640852E-01  (-0.2219928E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1305876 magnetization 

  free energy =  -0.179830388148E+04  energy without entropy=  -0.179827235081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    730(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0943
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2260: real time      0.2274
  RMM-DIIS:  cpu time      1.0186: real time      1.0260
    ORTHCH:  cpu time      0.0562: real time      0.0564
       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      1.4578: real time      1.4677

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2434365E-02  (-0.1990135E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1629585 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1746
  0.1746

  free energy =  -0.179830631585E+04  energy without entropy=  -0.179826690108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    730(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2278: real time      0.2295
  RMM-DIIS:  cpu time      1.1916: real time      1.2002
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5987: real time      1.6101

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) : 0.5441911E-03  (-0.4985830E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1228736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3337
  0.5483  0.1191

  free energy =  -0.179830577166E+04  energy without entropy=  -0.179827681945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    730(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2283: real time      0.2303
  RMM-DIIS:  cpu time      0.9459: real time      0.9526
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3039: real time      1.3134

 eigenvalue-minimisations  :  1343
 total energy-change (2. order) : 0.9356098E-04  (-0.7882241E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1228736 magnetization 

  free energy =  -0.179830567810E+04  energy without entropy=  -0.179827261344E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0488: real time      0.0491
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5852: real time      0.5888
    FORCOR:  cpu time      0.1003: real time      0.1006
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.30567810 eV

  energy  without entropy=    -1798.27261344  energy(sigma->0) =    -1798.28914577
 
 d Force =-0.6516590E-01[-0.129E+00,-0.116E-02]  d Energy =-0.6468008E-01-0.486E-03
 d Force =-0.1846831E+01[-0.217E+01,-0.153E+01]  d Ewald  =-0.1846777E+01-0.541E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.397752    1.085867
  FORCE total and by dimension   18.807775    3.192459
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.305678  see above
  kinetic energy EKIN   =        11.999443
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.306235 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   314.148
 mean temperature <T/S>/<1/S>  :   314.148

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1955: real time      0.2085
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135945.71 KBytes
  max/ min on nodes  :       7048.85       4320.12

    ORTHCH:  cpu time      0.2584: real time      0.2598
     LOOP+:  cpu time      8.6074: real time      8.6829


--------------------------------------- Iteration    731(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0641: real time      0.0647
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7621: real time      2.7819
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8898: real time      2.9105

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.7205716E-01  (-0.2120634E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1327949 magnetization 

  free energy =  -0.179823371450E+04  energy without entropy=  -0.179820296833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    731(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2326: real time      0.2341
  RMM-DIIS:  cpu time      1.0170: real time      1.0243
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4305: real time      1.4404

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8162016E-03  (-0.2194061E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1312607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7368
  0.7368

  free energy =  -0.179823453070E+04  energy without entropy=  -0.179820397126E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    731(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.1841: real time      1.1926
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5949: real time      1.6060

 eigenvalue-minimisations  :  1759
 total energy-change (2. order) :-0.6903971E-03  (-0.5441591E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1396839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4853
  0.7606  0.2100

  free energy =  -0.179823522110E+04  energy without entropy=  -0.179820212928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    731(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2654: real time      0.2669
  RMM-DIIS:  cpu time      0.9319: real time      0.9384
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3772: real time      1.3863

 eigenvalue-minimisations  :  1283
 total energy-change (2. order) : 0.2317816E-03  (-0.7249803E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1236615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3767
  0.6750  0.3136  0.1416

  free energy =  -0.179823498931E+04  energy without entropy=  -0.179820638648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    731(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2288: real time      0.2308
  RMM-DIIS:  cpu time      0.6867: real time      0.6967
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.0426: real time      1.0556

 eigenvalue-minimisations  :   953
 total energy-change (2. order) : 0.8578461E-04  (-0.2117370E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1236615 magnetization 

  free energy =  -0.179823490353E+04  energy without entropy=  -0.179820401516E+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      0.6330: real time      0.6380
    FORCOR:  cpu time      0.1193: real time      0.1197
    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  =     -1798.23490353 eV

  energy  without entropy=    -1798.20401516  energy(sigma->0) =    -1798.21945935
 
 d Force =-0.7123550E-01[-0.134E+00,-0.880E-02]  d Energy =-0.7077457E-01-0.461E-03
 d Force =-0.1764530E+01[-0.208E+01,-0.145E+01]  d Ewald  =-0.1764495E+01-0.341E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.1015


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.311789    1.097709
  FORCE total and by dimension   19.012877    3.074758
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.234904  see above
  kinetic energy EKIN   =        11.928525
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.306378 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1843: real time      0.2135
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135943.46 KBytes
  max/ min on nodes  :       7047.66       4318.89

    ORTHCH:  cpu time      0.2225: real time      0.2239
     LOOP+:  cpu time      9.7375: real time      9.8676


--------------------------------------- Iteration    732(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0616
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7354: real time      2.7544
       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      2.8599: real time      2.8796

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.7377570E-01  (-0.2008636E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1297152 magnetization 

  free energy =  -0.179816121361E+04  energy without entropy=  -0.179813134244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    732(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0860: real time      0.0866
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.0168: real time      1.0237
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4516: real time      1.4611

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1730046E-02  (-0.2257554E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1149786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4793
  0.4793

  free energy =  -0.179816294366E+04  energy without entropy=  -0.179813763391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    732(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.2308: real time      1.2487
    ORTHCH:  cpu time      0.0853: real time      0.0857
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0535: real time      0.0538
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6724: real time      1.6931

 eigenvalue-minimisations  :  1761
 total energy-change (2. order) :-0.9732942E-03  (-0.5657045E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1542378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4370
  0.7415  0.1324

  free energy =  -0.179816391695E+04  energy without entropy=  -0.179812794620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    732(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2427: real time      0.2442
  RMM-DIIS:  cpu time      0.9328: real time      0.9398
    ORTHCH:  cpu time      0.0562: real time      0.0564
       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      1.3549: real time      1.3644

 eigenvalue-minimisations  :  1348
 total energy-change (2. order) : 0.8291254E-03  (-0.7930931E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1272830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5353
  0.7383  0.7383  0.1294

  free energy =  -0.179816308782E+04  energy without entropy=  -0.179813431445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    732(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2282: real time      0.2303
  RMM-DIIS:  cpu time      0.7712: real time      0.7767
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1266: real time      1.1353

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) : 0.4609879E-05  (-0.3738334E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1272830 magnetization 

  free energy =  -0.179816308321E+04  energy without entropy=  -0.179813420178E+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      0.5783: real time      0.5816
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1798.16308321 eV

  energy  without entropy=    -1798.13420178  energy(sigma->0) =    -1798.14864250
 
 d Force =-0.7187174E-01[-0.133E+00,-0.108E-01]  d Energy =-0.7182031E-01-0.514E-04
 d Force =-0.1653887E+01[-0.197E+01,-0.134E+01]  d Ewald  =-0.1653856E+01-0.308E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: 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     3.337650    1.109952
  FORCE total and by dimension   19.224925    3.056344
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.163083  see above
  kinetic energy EKIN   =        11.857002
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.306081 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1840: real time      0.2439
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135946.20 KBytes
  max/ min on nodes  :       7046.63       4319.98

    ORTHCH:  cpu time      0.2244: real time      0.2258
     LOOP+:  cpu time      9.7957: real time      9.9424


--------------------------------------- Iteration    733(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7437: real time      2.7627
       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      2.8670: real time      2.8869

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.6935954E-01  (-0.3427955E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1252974 magnetization 

  free energy =  -0.179809372828E+04  energy without entropy=  -0.179806611245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    733(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      1.0189: real time      1.0260
    ORTHCH:  cpu time      0.0556: real time      0.0558
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4301: real time      1.4398

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1962334E-02  (-0.2061132E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1220546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5340
  0.5340

  free energy =  -0.179809569061E+04  energy without entropy=  -0.179806878943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    733(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.1732: real time      1.1851
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5828: real time      1.5974

 eigenvalue-minimisations  :  1747
 total energy-change (2. order) :-0.2588339E-03  (-0.4028707E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1258260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4076
  0.4076  0.4076

  free energy =  -0.179809594945E+04  energy without entropy=  -0.179806796606E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    733(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      0.8706: real time      0.8772
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2283: real time      1.2370

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.2706729E-06  (-0.5835815E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1258260 magnetization 

  free energy =  -0.179809594972E+04  energy without entropy=  -0.179806929200E+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      0.5823: real time      0.5865
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1798.09594972 eV

  energy  without entropy=    -1798.06929200  energy(sigma->0) =    -1798.08262086
 
 d Force =-0.6720511E-01[-0.127E+00,-0.728E-02]  d Energy =-0.6713350E-01-0.716E-04
 d Force =-0.1511972E+01[-0.182E+01,-0.120E+01]  d Ewald  =-0.1511960E+01-0.119E-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     3.385708    1.121815
  FORCE total and by dimension   19.430404    3.102725
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.095950  see above
  kinetic energy EKIN   =        11.790152
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.305798 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.002
    WAVPRE:  cpu time      0.2107: real time      0.2300
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135928.12 KBytes
  max/ min on nodes  :       7045.49       4320.77

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.4687: real time      8.5509


--------------------------------------- Iteration    734(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.5347: real time      3.5581
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.6581: real time      3.6823

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.5884284E-01  (-0.2681124E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1276095 magnetization 

  free energy =  -0.179803710661E+04  energy without entropy=  -0.179800881973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    734(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0632
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2297: real time      0.2310
  RMM-DIIS:  cpu time      1.0200: real time      1.0270
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4314: real time      1.4414

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5392317E-02  (-0.2326434E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0811462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2424
  0.2424

  free energy =  -0.179804249893E+04  energy without entropy=  -0.179803055369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    734(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      1.1314: real time      1.1393
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5411: real time      1.5515

 eigenvalue-minimisations  :  1682
 total energy-change (2. order) : 0.3558292E-02  (-0.5409724E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1223451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2937
  0.3326  0.2549

  free energy =  -0.179803894063E+04  energy without entropy=  -0.179801260371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    734(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.0082: real time      1.0188
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4175: real time      1.4306

 eigenvalue-minimisations  :  1406
 total energy-change (2. order) : 0.8938302E-04  (-0.1137523E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1164678 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3428
  0.4075  0.4075  0.2134

  free energy =  -0.179803885125E+04  energy without entropy=  -0.179801442021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    734(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      0.6903: real time      0.6953
    ORTHCH:  cpu time      0.0480: real time      0.4262
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.0399: real time      1.4251

 eigenvalue-minimisations  :   943
 total energy-change (2. order) : 0.3854669E-04  (-0.2409310E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1164678 magnetization 

  free energy =  -0.179803881270E+04  energy without entropy=  -0.179801389266E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5825: real time      0.5860
    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  =     -1798.03881270 eV

  energy  without entropy=    -1798.01389266  energy(sigma->0) =    -1798.02635268
 
 d Force =-0.5719432E-01[-0.116E+00, 0.141E-02]  d Energy =-0.5713701E-01-0.573E-04
 d Force =-0.1336940E+01[-0.164E+01,-0.103E+01]  d Ewald  =-0.1336934E+01-0.615E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.1011


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.384740    1.132400
  FORCE total and by dimension   19.613748    3.101181
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.038813  see above
  kinetic energy EKIN   =        11.733284
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.305529 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1848: real time      0.2125
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135922.70 KBytes
  max/ min on nodes  :       7046.02       4318.17

    ORTHCH:  cpu time      0.2224: real time      0.2238
     LOOP+:  cpu time     10.4189: real time     10.9256


--------------------------------------- Iteration    735(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7996: real time      2.8194
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9233: real time      2.9439

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.4351629E-01  (-0.2896601E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1073172 magnetization 

  free energy =  -0.179799533496E+04  energy without entropy=  -0.179797488299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    735(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2309: real time      0.2323
  RMM-DIIS:  cpu time      1.2207: real time      1.2296
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6313: real time      1.6428

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5744076E-02  (-0.2554157E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1773296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1635
  0.1635

  free energy =  -0.179800107904E+04  energy without entropy=  -0.179796127781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    735(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2265: real time      0.2280
  RMM-DIIS:  cpu time      1.2042: real time      1.2172
    ORTHCH:  cpu time      0.0552: real time      0.0556
       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      1.6103: real time      1.6261

 eigenvalue-minimisations  :  1691
 total energy-change (2. order) : 0.4091201E-02  (-0.6277932E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1032857 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3528
  0.5729  0.1328

  free energy =  -0.179799698784E+04  energy without entropy=  -0.179797736719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    735(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2742: real time      0.2760
  RMM-DIIS:  cpu time      1.0093: real time      1.0171
    ORTHCH:  cpu time      0.0552: real time      0.0556
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4626: real time      1.4734

 eigenvalue-minimisations  :  1466
 total energy-change (2. order) :-0.5992119E-04  (-0.1058428E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1119657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3498
  0.4569  0.4569  0.1358

  free energy =  -0.179799704776E+04  energy without entropy=  -0.179797443528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    735(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      0.6893: real time      0.6950
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.0463: real time      1.0544

 eigenvalue-minimisations  :   956
 total energy-change (2. order) : 0.3784016E-04  (-0.2458472E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1119657 magnetization 

  free energy =  -0.179799700992E+04  energy without entropy=  -0.179797459801E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5799: real time      0.5834
    FORCOR:  cpu time      0.1013: 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  =     -1797.99700992 eV

  energy  without entropy=    -1797.97459801  energy(sigma->0) =    -1797.98580397
 
 d Force =-0.4177544E-01[-0.989E-01, 0.154E-01]  d Energy =-0.4180279E-01 0.273E-04
 d Force =-0.1129410E+01[-0.143E+01,-0.828E+00]  d Ewald  =-0.1129412E+01 0.195E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.1083


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.329335    1.140891
  FORCE total and by dimension   19.760812    3.044212
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.997010  see above
  kinetic energy EKIN   =        11.691769
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.305241 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1849: real time      0.2254
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135920.09 KBytes
  max/ min on nodes  :       7043.96       4316.20

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time     10.0065: real time     10.1568


--------------------------------------- Iteration    736(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7610: real time      2.7818
       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      2.8844: real time      2.9061

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.2420368E-01  (-0.2959998E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1116843 magnetization 

  free energy =  -0.179797284408E+04  energy without entropy=  -0.179795051235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    736(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0651
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      1.0182: real time      1.0257
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4300: real time      1.4442

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2250412E-02  (-0.1945961E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0940980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3022
  0.3022

  free energy =  -0.179797509449E+04  energy without entropy=  -0.179795930585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    736(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2267: real time      0.2281
  RMM-DIIS:  cpu time      1.1920: real time      1.2014
    ORTHCH:  cpu time      0.0546: real time      0.0549
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5979: real time      1.6098

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) : 0.1198352E-03  (-0.4544306E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1144011 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3246
  0.4347  0.2145

  free energy =  -0.179797497466E+04  energy without entropy=  -0.179795225522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    736(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0830: real time      0.0835
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2241: real time      0.2256
  RMM-DIIS:  cpu time      0.8504: real time      0.8568
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2262: real time      1.2350

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) : 0.8034895E-04  (-0.5411682E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1144011 magnetization 

  free energy =  -0.179797489431E+04  energy without entropy=  -0.179795421182E+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      0.5780: real time      0.5816
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.97489431 eV

  energy  without entropy=    -1797.95421182  energy(sigma->0) =    -1797.96455306
 
 d Force =-0.2224065E-01[-0.788E-01, 0.343E-01]  d Energy =-0.2211561E-01-0.125E-03
 d Force =-0.8939369E+00[-0.119E+01,-0.596E+00]  d Ewald  =-0.8939419E+00 0.506E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0755


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.224888    1.147026
  FORCE total and by dimension   19.867067    2.938404
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.974894  see above
  kinetic energy EKIN   =        11.669726
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.305169 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1918: real time      0.1998
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135912.50 KBytes
  max/ min on nodes  :       7042.03       4316.23

    ORTHCH:  cpu time      0.2215: real time      0.2228
     LOOP+:  cpu time      8.4715: real time      8.5450


--------------------------------------- Iteration    737(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0922
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.9181: real time      2.9398
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0740: real time      3.0965

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1323746E-02  (-0.2472898E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1030885 magnetization 

  free energy =  -0.179797365091E+04  energy without entropy=  -0.179795560425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    737(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.0169: real time      1.0242
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4260: real time      1.4358

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1359407E-02  (-0.2261894E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1098839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6063
  0.6063

  free energy =  -0.179797501032E+04  energy without entropy=  -0.179795399071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    737(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.1660: real time      1.1745
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5763: real time      1.5872

 eigenvalue-minimisations  :  1717
 total energy-change (2. order) :-0.6101855E-03  (-0.5168824E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0908246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4579
  0.6715  0.2442

  free energy =  -0.179797562050E+04  energy without entropy=  -0.179796108896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    737(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      0.9334: real time      0.9402
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0502: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3425: real time      1.3520

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.3440424E-03  (-0.7579269E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1031238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5379
  0.6971  0.6971  0.2196

  free energy =  -0.179797527646E+04  energy without entropy=  -0.179795620707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    737(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      0.7425: real time      0.7518
    ORTHCH:  cpu time      0.0895: real time      0.0898
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.1353: real time      1.1470

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.3849122E-04  (-0.2870551E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1031238 magnetization 

  free energy =  -0.179797523797E+04  energy without entropy=  -0.179795633750E+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      0.6234: real time      0.6268
    FORCOR:  cpu time      0.1004: real time      0.1007
    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  =     -1797.97523797 eV

  energy  without entropy=    -1797.95633750  energy(sigma->0) =    -1797.96578774
 
 d Force = 0.1635972E-03[-0.557E-01, 0.560E-01]  d Energy = 0.3436616E-03-0.180E-03
 d Force =-0.6342212E+00[-0.930E+00,-0.338E+00]  d Ewald  =-0.6342299E+00 0.878E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0989


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.074997    1.150064
  FORCE total and by dimension   19.919694    2.784261
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.975238  see above
  kinetic energy EKIN   =        11.669978
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.305260 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1851: real time      0.2162
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135922.06 KBytes
  max/ min on nodes  :       7040.58       4316.27

    ORTHCH:  cpu time      0.2228: real time      0.2242
     LOOP+:  cpu time      9.9293: real time     10.0580


--------------------------------------- Iteration    738(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.9175: real time      2.9416
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0400: real time      3.0649

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2251823E-01  (-0.2075216E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0997556 magnetization 

  free energy =  -0.179799779469E+04  energy without entropy=  -0.179797973798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    738(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.0159: real time      1.0237
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4254: real time      1.4358

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1747235E-02  (-0.1929118E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0856852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4423
  0.4423

  free energy =  -0.179799954193E+04  energy without entropy=  -0.179798727204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    738(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      1.1880: real time      1.1967
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5943: real time      1.6056

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) :-0.1493679E-03  (-0.4864135E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1056719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4447
  0.6430  0.2464

  free energy =  -0.179799969130E+04  energy without entropy=  -0.179798033313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    738(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0890: real time      0.0895
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2244: real time      0.2258
  RMM-DIIS:  cpu time      0.9087: real time      0.9175
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3422: real time      1.3535

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) : 0.1737851E-03  (-0.5691696E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0965109 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6713
  0.8919  0.8919  0.2302

  free energy =  -0.179799951751E+04  energy without entropy=  -0.179798339172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    738(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2729: real time      0.2744
  RMM-DIIS:  cpu time      0.8177: real time      0.8234
    ORTHCH:  cpu time      0.0566: real time      0.0576
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2195: real time      1.2282

 eigenvalue-minimisations  :  1147
 total energy-change (2. order) : 0.3128386E-04  (-0.4017548E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0965109 magnetization 

  free energy =  -0.179799948623E+04  energy without entropy=  -0.179798293194E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0495
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5797: real time      0.5831
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0497: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.99948623 eV

  energy  without entropy=    -1797.98293194  energy(sigma->0) =    -1797.99120908
 
 d Force = 0.2423616E-01[-0.314E-01, 0.799E-01]  d Energy = 0.2424826E-01-0.121E-04
 d Force =-0.3575195E+00[-0.652E+00,-0.626E-01]  d Ewald  =-0.3575289E+00 0.937E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: 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     2.891998    1.150214
  FORCE total and by dimension   19.922284    2.594175
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.999486  see above
  kinetic energy EKIN   =        11.694193
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.305294 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1835: real time      0.2312
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135926.77 KBytes
  max/ min on nodes  :       7042.59       4317.45

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time      9.9500: real time     10.0837


--------------------------------------- Iteration    739(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.1387: real time      3.1672
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.2623: real time      3.2916

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.4614386E-01  (-0.2715629E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0893766 magnetization 

  free energy =  -0.179804566137E+04  energy without entropy=  -0.179803225012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    739(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.0145: real time      1.0231
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0495: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4227: real time      1.4347

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1507395E-02  (-0.1606327E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0963930 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4353
  0.4353

  free energy =  -0.179804716877E+04  energy without entropy=  -0.179803089738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    739(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2308: real time      0.2324
  RMM-DIIS:  cpu time      1.2054: real time      1.2151
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6148: real time      1.6272

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.2434265E-03  (-0.3631524E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0874538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3848
  0.5125  0.2572

  free energy =  -0.179804741219E+04  energy without entropy=  -0.179803435946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    739(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      0.8104: real time      0.8169
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1672: real time      1.1761

 eigenvalue-minimisations  :  1145
 total energy-change (2. order) : 0.4328149E-04  (-0.4432594E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0874538 magnetization 

  free energy =  -0.179804736891E+04  energy without entropy=  -0.179803313688E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0496
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5795: real time      0.5834
    FORCOR:  cpu time      0.1018: real time      0.1023
    FORHAR:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.04736891 eV

  energy  without entropy=    -1798.03313688  energy(sigma->0) =    -1798.04025290
 
 d Force = 0.4768979E-01[-0.860E-02, 0.104E+00]  d Energy = 0.4788268E-01-0.193E-03
 d Force =-0.7265590E-01[-0.368E+00, 0.223E+00]  d Ewald  =-0.7265955E-01 0.365E-05


--------------------------------------------------------------------------------------------------------


    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     2.970154    1.147509
  FORCE total and by dimension   19.875435    2.367227
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.047369  see above
  kinetic energy EKIN   =        11.741772
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.305597 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1852: real time      0.2282
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135933.58 KBytes
  max/ min on nodes  :       7043.16       4314.19

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.8015: real time      8.9169


--------------------------------------- Iteration    740(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8299: real time      2.8519
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      2.9810: real time      3.0040

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.6766411E-01  (-0.2306445E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0840188 magnetization 

  free energy =  -0.179811507631E+04  energy without entropy=  -0.179810308348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    740(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2447: real time      0.2462
  RMM-DIIS:  cpu time      1.0151: real time      1.0225
    ORTHCH:  cpu time      0.0562: real time      0.0565
       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      1.4399: real time      1.4499

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1201210E-02  (-0.1296604E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0832019 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4885
  0.4885

  free energy =  -0.179811627752E+04  energy without entropy=  -0.179810514855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    740(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2260: real time      0.2276
  RMM-DIIS:  cpu time      1.2109: real time      1.2199
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0497: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6172: real time      1.6290

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.2519008E-03  (-0.3077170E-03)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0863601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4244
  0.4244  0.4244

  free energy =  -0.179811652942E+04  energy without entropy=  -0.179810437276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    740(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0616
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2269: real time      0.2284
  RMM-DIIS:  cpu time      0.7795: real time      0.7854
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.1351: real time      1.1442

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.7993542E-05  (-0.3317597E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0863601 magnetization 

  free energy =  -0.179811653741E+04  energy without entropy=  -0.179810513123E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0498
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5793: real time      0.5828
    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  =     -1798.11653741 eV

  energy  without entropy=    -1798.10513123  energy(sigma->0) =    -1798.11083432
 
 d Force = 0.6891692E-01[ 0.120E-01, 0.126E+00]  d Energy = 0.6916850E-01-0.252E-03
 d Force = 0.2135080E+00[-0.836E-01, 0.511E+00]  d Ewald  = 0.2135014E+00 0.655E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: 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     3.108500    1.141976
  FORCE total and by dimension   19.779609    2.318514
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.116537  see above
  kinetic energy EKIN   =        11.810471
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.306067 eV

  maximum distance moved by ions :      0.10E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   304.243
 mean temperature <T/S>/<1/S>  :   304.243

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1968: real time      0.2112
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135933.74 KBytes
  max/ min on nodes  :       7041.90       4314.65

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.5145: real time      8.5942


--------------------------------------- Iteration    741(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.8058: real time      2.8271
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9284: real time      2.9506

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.8499390E-01  (-0.2127875E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0804575 magnetization 

  free energy =  -0.179820152332E+04  energy without entropy=  -0.179819174059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    741(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2300: real time      0.2317
  RMM-DIIS:  cpu time      1.0114: real time      1.0235
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4214: real time      1.4363

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1624995E-02  (-0.1844569E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0769569 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5764
  0.5764

  free energy =  -0.179820314831E+04  energy without entropy=  -0.179819432659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    741(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2271: real time      0.2312
  RMM-DIIS:  cpu time      1.6957: real time      1.7061
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1036: real time      2.1192

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2862872E-03  (-0.3614960E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0788294 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4731
  0.4731  0.4731

  free energy =  -0.179820343460E+04  energy without entropy=  -0.179819363781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    741(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2238: real time      0.2254
  RMM-DIIS:  cpu time      1.3172: real time      1.3245
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6693: real time      1.6791

 eigenvalue-minimisations  :  1182
 total energy-change (2. order) :-0.3870227E-05  (-0.4705807E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0788294 magnetization 

  free energy =  -0.179820343847E+04  energy without entropy=  -0.179819420363E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0497
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5832: real time      0.5868
    FORCOR:  cpu time      0.1182: real time      0.1200
    FORHAR:  cpu time      0.0655: real time      0.0657
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.20343847 eV

  energy  without entropy=    -1798.19420363  energy(sigma->0) =    -1798.19882105
 
 d Force = 0.8668055E-01[ 0.287E-01, 0.145E+00]  d Energy = 0.8690106E-01-0.221E-03
 d Force = 0.4917539E+00[ 0.192E+00, 0.792E+00]  d Ewald  = 0.4917482E+00 0.564E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: 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     3.227667    1.134250
  FORCE total and by dimension   19.645787    2.446433
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.203438  see above
  kinetic energy EKIN   =        11.896867
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.306572 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1919: real time      0.1999
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135931.21 KBytes
  max/ min on nodes  :       7042.12       4313.63

    ORTHCH:  cpu time      0.2385: real time      0.2399
     LOOP+:  cpu time      9.5116: real time      9.5942


--------------------------------------- Iteration    742(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7484: real time      2.7693
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8732: real time      2.8950

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.9777618E-01  (-0.2268594E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0685394 magnetization 

  free energy =  -0.179830121078E+04  energy without entropy=  -0.179829408477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    742(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.0191: real time      1.0266
    ORTHCH:  cpu time      0.0530: real time      0.0560
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4261: real time      1.4387

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1680193E-02  (-0.2198188E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0728965 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7105
  0.7105

  free energy =  -0.179830289098E+04  energy without entropy=  -0.179829531774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    742(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2272: real time      0.2289
  RMM-DIIS:  cpu time      1.1907: real time      1.2006
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5971: real time      1.6098

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.4401945E-03  (-0.4927687E-03)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0733550 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7606
  0.7606  0.7606

  free energy =  -0.179830333117E+04  energy without entropy=  -0.179829612300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    742(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2267: real time      0.2282
  RMM-DIIS:  cpu time      0.9158: real time      0.9234
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2702: real time      1.2802

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.1606290E-04  (-0.5931099E-04)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0733550 magnetization 

  free energy =  -0.179830331511E+04  energy without entropy=  -0.179829570880E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0481: real time      0.0484
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5820: real time      0.5854
    FORCOR:  cpu time      0.1006: real time      0.1010
    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  =     -1798.30331511 eV

  energy  without entropy=    -1798.29570880  energy(sigma->0) =    -1798.29951196
 
 d Force = 0.9969263E-01[ 0.403E-01, 0.159E+00]  d Energy = 0.9987664E-01-0.184E-03
 d Force = 0.7558791E+00[ 0.452E+00, 0.106E+01]  d Ewald  = 0.7558655E+00 0.136E-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     3.325230    1.125117
  FORCE total and by dimension   19.487593    2.554075
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.303315  see above
  kinetic energy EKIN   =        11.996222
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.307093 eV

  maximum distance moved by ions :      0.95E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1931: real time      0.1994
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135936.71 KBytes
  max/ min on nodes  :       7041.78       4312.25

    ORTHCH:  cpu time      0.2223: real time      0.2237
     LOOP+:  cpu time      8.5067: real time      8.6119


--------------------------------------- Iteration    743(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7378: real time      2.7582
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8622: real time      2.8834

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1050781E+00  (-0.2683877E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.0697517 magnetization 

  free energy =  -0.179840840923E+04  energy without entropy=  -0.179840311178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    743(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0889: real time      0.0897
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2242: real time      0.2256
  RMM-DIIS:  cpu time      1.0154: real time      1.0233
    ORTHCH:  cpu time      0.0934: real time      0.0938
       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      1.4871: real time      1.4979

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1781491E-02  (-0.2473181E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.0676172 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7478
  0.7478

  free energy =  -0.179841019072E+04  energy without entropy=  -0.179840512961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    743(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2268: real time      0.2283
  RMM-DIIS:  cpu time      1.1789: real time      1.1906
    ORTHCH:  cpu time      0.0586: real time      0.0590
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5882: real time      1.6025

 eigenvalue-minimisations  :  1743
 total energy-change (2. order) :-0.4444670E-03  (-0.4985639E-03)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.0674523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6592
  0.6592  0.6592

  free energy =  -0.179841063518E+04  energy without entropy=  -0.179840527674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    743(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2890: real time      0.2906
  RMM-DIIS:  cpu time      0.9396: real time      0.9466
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3582: real time      1.3677

 eigenvalue-minimisations  :  1317
 total energy-change (2. order) : 0.6406022E-05  (-0.6464601E-04)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.0674523 magnetization 

  free energy =  -0.179841062878E+04  energy without entropy=  -0.179840541206E+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      0.5818: real time      0.5851
    FORCOR:  cpu time      0.1000: real time      0.1004
    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  =     -1798.41062878 eV

  energy  without entropy=    -1798.40541206  energy(sigma->0) =    -1798.40802042
 
 d Force = 0.1070907E+00[ 0.462E-01, 0.168E+00]  d Energy = 0.1073137E+00-0.223E-03
 d Force = 0.1000209E+01[ 0.692E+00, 0.131E+01]  d Ewald  = 0.1000191E+01 0.182E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: 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     3.393736    1.115179
  FORCE total and by dimension   19.315462    2.632681
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.410629  see above
  kinetic energy EKIN   =        12.102958
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.307671 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1838: real time      0.2122
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135932.57 KBytes
  max/ min on nodes  :       7041.41       4311.91

    ORTHCH:  cpu time      0.2241: real time      0.2255
     LOOP+:  cpu time      8.6269: real time      8.7335


--------------------------------------- Iteration    744(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7648: real time      2.7851
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8884: real time      2.9095

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1068670E+00  (-0.2228831E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0593884 magnetization 

  free energy =  -0.179851750220E+04  energy without entropy=  -0.179851384079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    744(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2303: real time      0.2320
  RMM-DIIS:  cpu time      1.0594: real time      1.0715
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4696: real time      1.4844

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1447328E-02  (-0.2040981E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0622952 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7866
  0.7866

  free energy =  -0.179851894953E+04  energy without entropy=  -0.179851549825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    744(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2269: real time      0.2284
  RMM-DIIS:  cpu time      1.2122: real time      1.2220
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6198: real time      1.6322

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4335478E-03  (-0.4638933E-03)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0638426 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7629
  0.7629  0.7629

  free energy =  -0.179851938308E+04  energy without entropy=  -0.179851586423E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    744(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2750: real time      0.2767
  RMM-DIIS:  cpu time      0.9007: real time      0.9071
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3027: real time      1.3116

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) : 0.1767541E-04  (-0.5168566E-04)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0638426 magnetization 

  free energy =  -0.179851936540E+04  energy without entropy=  -0.179851586786E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5735: real time      0.5826
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1798.51936540 eV

  energy  without entropy=    -1798.51586786  energy(sigma->0) =    -1798.51761663
 
 d Force = 0.1085540E+00[ 0.460E-01, 0.171E+00]  d Energy = 0.1087366E+00-0.183E-03
 d Force = 0.1220215E+01[ 0.907E+00, 0.153E+01]  d Ewald  = 0.1220188E+01 0.268E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: 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     3.426275    1.105115
  FORCE total and by dimension   19.141152    2.673703
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.519365  see above
  kinetic energy EKIN   =        12.211165
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.308200 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2156: real time      0.2436
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135942.56 KBytes
  max/ min on nodes  :       7042.42       4309.40

    ORTHCH:  cpu time      0.2555: real time      0.2568
     LOOP+:  cpu time      8.6704: real time      8.7950


--------------------------------------- Iteration    745(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0691
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7474: real time      2.7670
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.8816: real time      2.9020

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1025202E+00  (-0.2413062E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0605820 magnetization 

  free energy =  -0.179862190328E+04  energy without entropy=  -0.179861984110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    745(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0981: real time      0.0987
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2717: real time      0.2744
  RMM-DIIS:  cpu time      1.0376: real time      1.0455
    ORTHCH:  cpu time      0.0950: real time      0.0954
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5810: real time      1.5929

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1569934E-02  (-0.2105829E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0592284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7437
  0.7437

  free energy =  -0.179862347321E+04  energy without entropy=  -0.179862151072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    745(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0222: real time      0.0223
    EDDIAG:  cpu time      0.2269: real time      0.2308
  RMM-DIIS:  cpu time      1.1681: real time      1.1767
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5856: real time      1.5992

 eigenvalue-minimisations  :  1738
 total energy-change (2. order) :-0.3852349E-03  (-0.4276023E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0587305 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7294
  0.7294  0.7294

  free energy =  -0.179862385845E+04  energy without entropy=  -0.179862181951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    745(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0116
    EDDIAG:  cpu time      0.2248: real time      0.2263
  RMM-DIIS:  cpu time      0.8920: real time      0.8986
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.2447: real time      1.2541

 eigenvalue-minimisations  :  1284
 total energy-change (2. order) : 0.1358315E-04  (-0.5785615E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0587305 magnetization 

  free energy =  -0.179862384487E+04  energy without entropy=  -0.179862179188E+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      0.5820: real time      0.5856
    FORCOR:  cpu time      0.1000: real time      0.1004
    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  =     -1798.62384487 eV

  energy  without entropy=    -1798.62179188  energy(sigma->0) =    -1798.62281837
 
 d Force = 0.1043002E+00[ 0.404E-01, 0.168E+00]  d Energy = 0.1044795E+00-0.179E-03
 d Force = 0.1414031E+01[ 0.110E+01, 0.173E+01]  d Ewald  = 0.1413988E+01 0.435E-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     3.417799    1.095760
  FORCE total and by dimension   18.979128    2.670719
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.623845  see above
  kinetic energy EKIN   =        12.315156
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.308689 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1934: real time      0.2006
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135945.30 KBytes
  max/ min on nodes  :       7042.44       4308.55

    ORTHCH:  cpu time      0.2229: real time      0.2241
     LOOP+:  cpu time      8.6438: real time      8.7173


--------------------------------------- Iteration    746(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7372: real time      2.7576
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.8618: real time      2.8831

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.9312189E-01  (-0.2197447E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0529509 magnetization 

  free energy =  -0.179871698034E+04  energy without entropy=  -0.179871593395E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    746(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0624
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2309: real time      0.2325
  RMM-DIIS:  cpu time      1.0199: real time      1.0270
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4307: real time      1.4420

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1604410E-02  (-0.1916627E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0556315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7055
  0.7055

  free energy =  -0.179871858475E+04  energy without entropy=  -0.179871755100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    746(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.2142: real time      1.2231
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6248: real time      1.6362

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4300035E-03  (-0.4583141E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0568263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7534
  0.7534  0.7534

  free energy =  -0.179871901476E+04  energy without entropy=  -0.179871796945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    746(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2305: real time      0.2321
  RMM-DIIS:  cpu time      0.8717: real time      0.8779
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2293: real time      1.2379

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) : 0.1032857E-04  (-0.5060550E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0568263 magnetization 

  free energy =  -0.179871900443E+04  energy without entropy=  -0.179871794888E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0498
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5779: real time      0.5818
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0543: real time      0.0545
    MIXING:  cpu time      0.0132: real time      0.0132
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.71900443 eV

  energy  without entropy=    -1798.71794888  energy(sigma->0) =    -1798.71847665
 
 d Force = 0.9493086E-01[ 0.298E-01, 0.160E+00]  d Energy = 0.9515956E-01-0.229E-03
 d Force = 0.1581282E+01[ 0.126E+01, 0.190E+01]  d Ewald  = 0.1581227E+01 0.550E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0854: real time      0.0927


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.365987    1.087938
  FORCE total and by dimension   18.843633    2.621335
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.719004  see above
  kinetic energy EKIN   =        12.409837
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.309168 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.2146: real time      0.2234
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135946.41 KBytes
  max/ min on nodes  :       7040.22       4307.57

    ORTHCH:  cpu time      0.2432: real time      0.2446
     LOOP+:  cpu time      8.5515: real time      8.6311


--------------------------------------- Iteration    747(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8463: real time      2.8667
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.9695: real time      2.9908

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.7960472E-01  (-0.2261055E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0550095 magnetization 

  free energy =  -0.179879861947E+04  energy without entropy=  -0.179879815680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    747(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.0161: real time      1.0233
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4249: real time      1.4346

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1729207E-02  (-0.2051849E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0540003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6905
  0.6905

  free energy =  -0.179880034868E+04  energy without entropy=  -0.179879990818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    747(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0611
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      1.2104: real time      1.2196
    ORTHCH:  cpu time      0.0563: real time      0.0566
       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      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6177: real time      1.6302

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4588160E-03  (-0.4912138E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0534206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7175
  0.7175  0.7175

  free energy =  -0.179880080749E+04  energy without entropy=  -0.179880036039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    747(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2271: real time      0.2285
  RMM-DIIS:  cpu time      0.8905: real time      0.8973
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2455: real time      1.2546

 eigenvalue-minimisations  :  1269
 total energy-change (2. order) : 0.9215786E-05  (-0.5682629E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0534206 magnetization 

  free energy =  -0.179880079828E+04  energy without entropy=  -0.179880034123E+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      0.6773: real time      0.6822
    FORCOR:  cpu time      0.1000: 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  =     -1798.80079828 eV

  energy  without entropy=    -1798.80034123  energy(sigma->0) =    -1798.80056975
 
 d Force = 0.8151147E-01[ 0.156E-01, 0.147E+00]  d Energy = 0.8179385E-01-0.282E-03
 d Force = 0.1723159E+01[ 0.140E+01, 0.205E+01]  d Ewald  = 0.1723080E+01 0.791E-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     3.270513    1.081999
  FORCE total and by dimension   18.740767    2.523976
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.800798  see above
  kinetic energy EKIN   =        12.491175
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.309623 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1925: real time      0.1988
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135956.59 KBytes
  max/ min on nodes  :       7039.81       4305.55

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.6930: real time      8.7622


--------------------------------------- Iteration    748(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7450: real time      2.7654
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8697: real time      2.8915

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.6360786E-01  (-0.2658798E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0490551 magnetization 

  free energy =  -0.179886441535E+04  energy without entropy=  -0.179886425096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    748(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      1.0480: real time      1.0556
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4588: real time      1.4689

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1658889E-02  (-0.1919028E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0515774 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7035
  0.7035

  free energy =  -0.179886607424E+04  energy without entropy=  -0.179886590551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    748(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      1.2146: real time      1.2237
    ORTHCH:  cpu time      0.0547: real time      0.0551
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6265: real time      1.6380

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4375919E-03  (-0.4554740E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0528523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7409
  0.7409  0.7409

  free energy =  -0.179886651183E+04  energy without entropy=  -0.179886633930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    748(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2315: real time      0.2331
  RMM-DIIS:  cpu time      0.9086: real time      0.9158
    ORTHCH:  cpu time      0.0568: real time      0.0573
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2704: real time      1.2803

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.9140495E-06  (-0.5405920E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0528523 magnetization 

  free energy =  -0.179886651275E+04  energy without entropy=  -0.179886633815E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0518
    FORLOC:  cpu time      0.0539: real time      0.0540
    FORNL :  cpu time      0.5781: real time      0.5816
    FORCOR:  cpu time      0.1000: real time      0.1003
    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  =     -1798.86651275 eV

  energy  without entropy=    -1798.86633815  energy(sigma->0) =    -1798.86642545
 
 d Force = 0.6545259E-01[-0.971E-03, 0.132E+00]  d Energy = 0.6571447E-01-0.262E-03
 d Force = 0.1842274E+01[ 0.152E+01, 0.217E+01]  d Ewald  = 0.1842174E+01 0.998E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.1025


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.129472    1.078292
  FORCE total and by dimension   18.676564    2.497825
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.866513  see above
  kinetic energy EKIN   =        12.556538
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.309975 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.2319: real time      0.2748
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135947.90 KBytes
  max/ min on nodes  :       7040.28       4307.75

    ORTHCH:  cpu time      0.2223: real time      0.2237
     LOOP+:  cpu time      8.6178: real time      8.7508


--------------------------------------- Iteration    749(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.7246: real time      2.7444
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8485: real time      2.8692

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4629124E-01  (-0.3047094E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0523236 magnetization 

  free energy =  -0.179891280307E+04  energy without entropy=  -0.179891274419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    749(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.0159: real time      1.0232
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4244: real time      1.4342

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1781469E-02  (-0.2084040E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0513211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7083
  0.7083

  free energy =  -0.179891458454E+04  energy without entropy=  -0.179891452514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    749(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.1852: real time      1.2002
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5937: real time      1.6112

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4349632E-03  (-0.4538411E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0507847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7041
  0.7041  0.7041

  free energy =  -0.179891501951E+04  energy without entropy=  -0.179891495815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    749(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2261: real time      0.2276
  RMM-DIIS:  cpu time      0.8816: real time      0.8881
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2361: real time      1.2449

 eigenvalue-minimisations  :  1261
 total energy-change (2. order) :-0.5687201E-05  (-0.5749991E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0507847 magnetization 

  free energy =  -0.179891502519E+04  energy without entropy=  -0.179891496254E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0479: real time      0.0482
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5796: real time      0.5829
    FORCOR:  cpu time      0.1015: real time      0.1018
    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  =     -1798.91502519 eV

  energy  without entropy=    -1798.91496254  energy(sigma->0) =    -1798.91499387
 
 d Force = 0.4820818E-01[-0.182E-01, 0.115E+00]  d Energy = 0.4851245E-01-0.304E-03
 d Force = 0.1941656E+01[ 0.162E+01, 0.227E+01]  d Ewald  = 0.1941540E+01 0.116E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0756


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.944630    1.076935
  FORCE total and by dimension   18.653064    2.519428
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.915025  see above
  kinetic energy EKIN   =        12.604744
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.310281 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1916: real time      0.1989
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135949.63 KBytes
  max/ min on nodes  :       7040.79       4305.54

    ORTHCH:  cpu time      0.2244: real time      0.2258
     LOOP+:  cpu time      8.4627: real time      8.5388


--------------------------------------- Iteration    750(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0617
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.6970: real time      2.7173
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8226: real time      2.8437

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2904524E-01  (-0.2973204E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0476332 magnetization 

  free energy =  -0.179894406475E+04  energy without entropy=  -0.179894404317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    750(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0895: real time      0.0900
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2252: real time      0.2267
  RMM-DIIS:  cpu time      1.0526: real time      1.0598
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0661: real time      0.0665
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5031: real time      1.5130

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1864492E-02  (-0.2181777E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0497967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7365
  0.7365

  free energy =  -0.179894592924E+04  energy without entropy=  -0.179894590726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    750(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2272: real time      0.2287
  RMM-DIIS:  cpu time      1.2739: real time      1.2826
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6815: real time      1.6927

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.5307697E-03  (-0.5410464E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0509171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7786
  0.7786  0.7786

  free energy =  -0.179894646001E+04  energy without entropy=  -0.179894643746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    750(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2263: real time      0.2278
  RMM-DIIS:  cpu time      0.9047: real time      0.9114
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.2605: real time      1.2694

 eigenvalue-minimisations  :  1287
 total energy-change (2. order) :-0.8916184E-05  (-0.6346073E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0509171 magnetization 

  free energy =  -0.179894646893E+04  energy without entropy=  -0.179894644602E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0502
    FORLOC:  cpu time      0.0392: real time      0.0394
    FORNL :  cpu time      0.5748: real time      0.5838
    FORCOR:  cpu time      0.1008: real time      0.1011
    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  =     -1798.94646893 eV

  energy  without entropy=    -1798.94644602  energy(sigma->0) =    -1798.94645747
 
 d Force = 0.3121017E-01[-0.350E-01, 0.974E-01]  d Energy = 0.3144373E-01-0.234E-03
 d Force = 0.2024900E+01[ 0.170E+01, 0.235E+01]  d Ewald  = 0.2024774E+01 0.126E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0843


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.723008    1.078006
  FORCE total and by dimension   18.671606    2.526351
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.946469  see above
  kinetic energy EKIN   =        12.636033
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.310436 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   318.820
 mean temperature <T/S>/<1/S>  :   318.820

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1957: real time      0.2283
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135944.65 KBytes
  max/ min on nodes  :       7039.29       4303.90

    ORTHCH:  cpu time      0.2229: real time      0.2241
     LOOP+:  cpu time      8.6062: real time      8.7134


--------------------------------------- Iteration    751(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7832: real time      2.8033
       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      2.9060: real time      2.9270

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1362948E-01  (-0.3002563E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0510246 magnetization 

  free energy =  -0.179896008949E+04  energy without entropy=  -0.179896008060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    751(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      1.0599: real time      1.0680
    ORTHCH:  cpu time      0.0569: real time      0.0575
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0491: real time      0.0494
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4654: real time      1.4763

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1924910E-02  (-0.2206199E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0502582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7354
  0.7354

  free energy =  -0.179896201440E+04  energy without entropy=  -0.179896200592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    751(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2259: real time      0.2273
  RMM-DIIS:  cpu time      1.2608: real time      1.2726
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6656: real time      1.6798

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.5479906E-03  (-0.5553276E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0497057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7207
  0.7207  0.7207

  free energy =  -0.179896256239E+04  energy without entropy=  -0.179896255384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    751(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      0.8858: real time      0.8921
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2427: real time      1.2512

 eigenvalue-minimisations  :  1267
 total energy-change (2. order) :-0.1473646E-04  (-0.6234783E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0497057 magnetization 

  free energy =  -0.179896257713E+04  energy without entropy=  -0.179896256841E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0494
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6398: real time      0.6433
    FORCOR:  cpu time      0.1006: 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  =     -1798.96257713 eV

  energy  without entropy=    -1798.96256841  energy(sigma->0) =    -1798.96257277
 
 d Force = 0.1583546E-01[-0.496E-01, 0.812E-01]  d Energy = 0.1610820E-01-0.273E-03
 d Force = 0.2094985E+01[ 0.177E+01, 0.242E+01]  d Ewald  = 0.2094843E+01 0.141E-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     2.707508    1.081163
  FORCE total and by dimension   18.726301    2.518241
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.962577  see above
  kinetic energy EKIN   =        12.652017
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.310560 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1934: real time      0.2001
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135941.40 KBytes
  max/ min on nodes  :       7038.31       4304.92

    ORTHCH:  cpu time      0.2213: real time      0.2226
     LOOP+:  cpu time      8.6768: real time      8.7486


--------------------------------------- Iteration    752(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8614: real time      2.8820
       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      2.9841: real time      3.0055

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.1178120E-02  (-0.2739737E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0479242 magnetization 

  free energy =  -0.179896374051E+04  energy without entropy=  -0.179896373695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    752(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0876: real time      0.0881
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2241: real time      0.2257
  RMM-DIIS:  cpu time      1.0645: real time      1.0717
    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      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4966: real time      1.5064

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1841953E-02  (-0.2037469E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0495118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6909
  0.6909

  free energy =  -0.179896558246E+04  energy without entropy=  -0.179896557904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    752(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2255: real time      0.2269
  RMM-DIIS:  cpu time      1.2251: real time      1.2345
    ORTHCH:  cpu time      0.0564: 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      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6296: real time      1.6415

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.5337822E-03  (-0.5437411E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0504240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7219
  0.7219  0.7219

  free energy =  -0.179896611624E+04  energy without entropy=  -0.179896611281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    752(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2263: real time      0.2279
  RMM-DIIS:  cpu time      0.8737: real time      0.8799
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2283: real time      1.2370

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.1369130E-04  (-0.5600861E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0504240 magnetization 

  free energy =  -0.179896612994E+04  energy without entropy=  -0.179896612646E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0501
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5791: real time      0.5823
    FORCOR:  cpu time      0.1016: 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  =     -1798.96612994 eV

  energy  without entropy=    -1798.96612646  energy(sigma->0) =    -1798.96612820
 
 d Force = 0.3289950E-02[-0.612E-01, 0.678E-01]  d Energy = 0.3552810E-02-0.263E-03
 d Force = 0.2154743E+01[ 0.184E+01, 0.247E+01]  d Ewald  = 0.2154607E+01 0.136E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: 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     2.726384    1.085910
  FORCE total and by dimension   18.808516    2.494018
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.966130  see above
  kinetic energy EKIN   =        12.655502
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.310628 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1824: real time      0.2261
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135956.08 KBytes
  max/ min on nodes  :       7039.17       4304.02

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time      8.6680: real time      8.7825


--------------------------------------- Iteration    753(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0130: real time      0.0130
     EDDAV:  cpu time      2.7403: real time      2.7598
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8655: real time      2.8858

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.7725409E-02  (-0.2896621E-02)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.0511168 magnetization 

  free energy =  -0.179895839084E+04  energy without entropy=  -0.179895838932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    753(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0619
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2309: real time      0.2323
  RMM-DIIS:  cpu time      1.0157: real time      1.0234
    ORTHCH:  cpu time      0.0540: real time      0.0543
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4261: real time      1.4374

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1706657E-02  (-0.1906603E-02)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.0502916 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6915
  0.6915

  free energy =  -0.179896009749E+04  energy without entropy=  -0.179896009605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    753(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      1.2086: real time      1.2179
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6159: real time      1.6277

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4526867E-03  (-0.4621792E-03)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.0498178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7346
  0.7346  0.7346

  free energy =  -0.179896055018E+04  energy without entropy=  -0.179896054873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    753(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2249: real time      0.2264
  RMM-DIIS:  cpu time      0.8737: real time      0.8807
    ORTHCH:  cpu time      0.1084: real time      0.1088
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.2793: real time      1.2887

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.1182468E-04  (-0.5567334E-04)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.0498178 magnetization 

  free energy =  -0.179896056200E+04  energy without entropy=  -0.179896056053E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0557: real time      0.0561
    FORLOC:  cpu time      0.0397: real time      0.0398
    FORNL :  cpu time      0.5802: real time      0.5837
    FORCOR:  cpu time      0.1007: 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  =     -1798.96056200 eV

  energy  without entropy=    -1798.96056053  energy(sigma->0) =    -1798.96056126
 
 d Force =-0.5783949E-02[-0.693E-01, 0.577E-01]  d Energy =-0.5567931E-02-0.216E-03
 d Force = 0.2206025E+01[ 0.189E+01, 0.252E+01]  d Ewald  = 0.2205892E+01 0.133E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0929: 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     2.708424    1.091490
  FORCE total and by dimension   18.905168    2.498256
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.960562  see above
  kinetic energy EKIN   =        12.649936
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.310626 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1924: real time      0.1995
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135960.40 KBytes
  max/ min on nodes  :       7040.56       4304.09

    ORTHCH:  cpu time      0.2222: real time      0.2236
     LOOP+:  cpu time      8.5486: real time      8.6181


--------------------------------------- Iteration    754(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8149: real time      2.8357
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9401: real time      2.9617

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1285482E-01  (-0.2128429E-02)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.0485086 magnetization 

  free energy =  -0.179894769536E+04  energy without entropy=  -0.179894769466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    754(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2278: real time      0.2295
  RMM-DIIS:  cpu time      1.0196: real time      1.0270
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4271: real time      1.4373

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1570991E-02  (-0.1752982E-02)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.0499279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6705
  0.6705

  free energy =  -0.179894926635E+04  energy without entropy=  -0.179894926566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    754(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2271: real time      0.2286
  RMM-DIIS:  cpu time      1.2198: real time      1.2286
    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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6270: real time      1.6390

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.4450403E-03  (-0.4562281E-03)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.0507149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7292
  0.7292  0.7292

  free energy =  -0.179894971139E+04  energy without entropy=  -0.179894971070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    754(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2262: real time      0.2280
  RMM-DIIS:  cpu time      0.8600: real time      0.8670
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2134: real time      1.2230

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) :-0.6945455E-05  (-0.4972849E-04)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.0507149 magnetization 

  free energy =  -0.179894971834E+04  energy without entropy=  -0.179894971764E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0500
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5781: real time      0.5820
    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  =     -1798.94971834 eV

  energy  without entropy=    -1798.94971764  energy(sigma->0) =    -1798.94971799
 
 d Force =-0.1107221E-01[-0.735E-01, 0.514E-01]  d Energy =-0.1084367E-01-0.229E-03
 d Force = 0.2249773E+01[ 0.194E+01, 0.256E+01]  d Ewald  = 0.2249652E+01 0.121E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.642354    1.097307
  FORCE total and by dimension   19.005921    2.523811
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.949718  see above
  kinetic energy EKIN   =        12.639075
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.310644 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1922: real time      0.1992
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135958.11 KBytes
  max/ min on nodes  :       7040.45       4305.24

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.5461: real time      8.6177


--------------------------------------- Iteration    755(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8074: real time      2.8272
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9312: real time      2.9520

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1463691E-01  (-0.2903642E-02)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.0520385 magnetization 

  free energy =  -0.179893507448E+04  energy without entropy=  -0.179893507409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    755(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0770
    SETDIJ:  cpu time      0.0207: real time      0.0208
    EDDIAG:  cpu time      0.2584: real time      0.2599
  RMM-DIIS:  cpu time      1.0167: real time      1.0243
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4829: real time      1.4931

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1701290E-02  (-0.1894109E-02)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.0511204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6880
  0.6880

  free energy =  -0.179893677577E+04  energy without entropy=  -0.179893677539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    755(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2272: real time      0.2287
  RMM-DIIS:  cpu time      1.3681: real time      1.3864
    ORTHCH:  cpu time      0.0662: real time      0.0666
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0716: real time      0.0726
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.8086: real time      1.8302

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4427031E-03  (-0.4492547E-03)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.0505538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7457
  0.7457  0.7457

  free energy =  -0.179893721847E+04  energy without entropy=  -0.179893721809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    755(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0839: real time      0.0854
    SETDIJ:  cpu time      0.0269: real time      0.0269
    EDDIAG:  cpu time      0.3586: real time      0.3621
  RMM-DIIS:  cpu time      1.0752: real time      1.0822
    ORTHCH:  cpu time      0.0819: real time      0.0823
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.6288: real time      1.6412

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.1293567E-04  (-0.5444522E-04)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.0505538 magnetization 

  free energy =  -0.179893723141E+04  energy without entropy=  -0.179893723102E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0573
    FORLOC:  cpu time      0.0408: real time      0.0409
    FORNL :  cpu time      0.5794: real time      0.5831
    FORCOR:  cpu time      0.1007: real time      0.1010
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.93723141 eV

  energy  without entropy=    -1798.93723102  energy(sigma->0) =    -1798.93723121
 
 d Force =-0.1274734E-01[-0.743E-01, 0.488E-01]  d Energy =-0.1248693E-01-0.260E-03
 d Force = 0.2285288E+01[ 0.198E+01, 0.259E+01]  d Ewald  = 0.2285190E+01 0.977E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: 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     2.526169    1.102699
  FORCE total and by dimension   19.099301    2.476569
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.937231  see above
  kinetic energy EKIN   =        12.626511
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.310721 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1839: real time      0.2122
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135955.79 KBytes
  max/ min on nodes  :       7039.77       4305.56

    ORTHCH:  cpu time      0.2244: real time      0.2269
     LOOP+:  cpu time      9.1914: real time      9.3115


--------------------------------------- Iteration    756(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7772: real time      2.7973
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9017: real time      2.9227

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1342637E-01  (-0.3019267E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0499072 magnetization 

  free energy =  -0.179892379210E+04  energy without entropy=  -0.179892379185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    756(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      1.0184: real time      1.0253
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4283: real time      1.4376

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1715255E-02  (-0.1907503E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0508933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6928
  0.6928

  free energy =  -0.179892550736E+04  energy without entropy=  -0.179892550710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    756(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2287: real time      0.2300
  RMM-DIIS:  cpu time      1.2129: real time      1.2218
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6210: real time      1.6322

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4537895E-03  (-0.4577403E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0514607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7566
  0.7566  0.7566

  free energy =  -0.179892596115E+04  energy without entropy=  -0.179892596089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    756(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0646
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      0.8559: real time      0.8620
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2127: real time      1.2251

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.1535825E-04  (-0.5445276E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0514607 magnetization 

  free energy =  -0.179892597651E+04  energy without entropy=  -0.179892597625E+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      0.5778: real time      0.5812
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0493: real time      0.0494
    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  =     -1798.92597651 eV

  energy  without entropy=    -1798.92597625  energy(sigma->0) =    -1798.92597638
 
 d Force =-0.1150931E-01[-0.725E-01, 0.495E-01]  d Energy =-0.1125490E-01-0.254E-03
 d Force = 0.2311271E+01[ 0.201E+01, 0.261E+01]  d Ewald  = 0.2311199E+01 0.725E-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     2.541469    1.107491
  FORCE total and by dimension   19.182306    2.453165
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.925977  see above
  kinetic energy EKIN   =        12.615144
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.310833 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1914: real time      0.2025
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135970.81 KBytes
  max/ min on nodes  :       7039.62       4305.22

    ORTHCH:  cpu time      0.2242: real time      0.2258
     LOOP+:  cpu time      8.5009: real time      8.5780


--------------------------------------- Iteration    757(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.9152: real time      2.9344
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0381: real time      3.0581

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.1051133E-01  (-0.2972019E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0524890 magnetization 

  free energy =  -0.179891544981E+04  energy without entropy=  -0.179891544961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    757(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0973: real time      0.0979
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2576: real time      0.2591
  RMM-DIIS:  cpu time      1.2528: real time      1.2603
    ORTHCH:  cpu time      0.0687: real time      0.0690
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.7484: real time      1.7586

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1955471E-02  (-0.2122364E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0519125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6873
  0.6873

  free energy =  -0.179891740529E+04  energy without entropy=  -0.179891740508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    757(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3022: real time      0.3037
  RMM-DIIS:  cpu time      1.2249: real time      1.2390
    ORTHCH:  cpu time      0.0569: real time      0.0574
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7083: real time      1.7250

 eigenvalue-minimisations  :  1826
 total energy-change (2. order) :-0.5850299E-03  (-0.5881920E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0515857 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7104
  0.7104  0.7104

  free energy =  -0.179891799031E+04  energy without entropy=  -0.179891799011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    757(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2268: real time      0.2282
  RMM-DIIS:  cpu time      0.8755: real time      0.8814
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2308: real time      1.2389

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.2605069E-04  (-0.5923771E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0515857 magnetization 

  free energy =  -0.179891801637E+04  energy without entropy=  -0.179891801616E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5817: real time      0.5849
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1798.91801637 eV

  energy  without entropy=    -1798.91801616  energy(sigma->0) =    -1798.91801626
 
 d Force =-0.8179915E-02[-0.688E-01, 0.524E-01]  d Energy =-0.7960140E-02-0.220E-03
 d Force = 0.2325639E+01[ 0.203E+01, 0.263E+01]  d Ewald  = 0.2325593E+01 0.462E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: 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     2.602144    1.111248
  FORCE total and by dimension   19.247379    2.435130
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.918016  see above
  kinetic energy EKIN   =        12.607056
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.310960 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1862: real time      0.2133
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135967.84 KBytes
  max/ min on nodes  :       7037.39       4305.38

    ORTHCH:  cpu time      0.2227: real time      0.2240
     LOOP+:  cpu time      9.0602: real time      9.1596


--------------------------------------- Iteration    758(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8988: real time      2.9198
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0225: real time      3.0444

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.5946375E-02  (-0.3701661E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0510031 magnetization 

  free energy =  -0.179891204394E+04  energy without entropy=  -0.179891204372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    758(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0120
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      1.0599: real time      1.0707
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4697: real time      1.4831

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1899024E-02  (-0.2039641E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0519514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6792
  0.6792

  free energy =  -0.179891394296E+04  energy without entropy=  -0.179891394275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    758(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0584
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      1.2453: real time      1.2535
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6509: real time      1.6615

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.5077199E-03  (-0.5076649E-03)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0524861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7175
  0.7175  0.7175

  free energy =  -0.179891445068E+04  energy without entropy=  -0.179891445047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    758(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      0.8649: real time      0.8710
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2215: real time      1.2298

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.2705405E-04  (-0.5865885E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0524861 magnetization 

  free energy =  -0.179891447774E+04  energy without entropy=  -0.179891447753E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0499
    FORLOC:  cpu time      0.0384: real time      0.0386
    FORNL :  cpu time      0.5761: real time      0.5842
    FORCOR:  cpu time      0.1007: real time      0.1010
    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  =     -1798.91447774 eV

  energy  without entropy=    -1798.91447753  energy(sigma->0) =    -1798.91447763
 
 d Force =-0.3805071E-02[-0.645E-01, 0.569E-01]  d Energy =-0.3538627E-02-0.266E-03
 d Force = 0.2326494E+01[ 0.203E+01, 0.263E+01]  d Ewald  = 0.2326481E+01 0.130E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: 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     2.646351    1.114038
  FORCE total and by dimension   19.295705    2.399807
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.914478  see above
  kinetic energy EKIN   =        12.603298
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.311180 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1841: real time      0.2118
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135969.15 KBytes
  max/ min on nodes  :       7035.81       4308.39

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.6914: real time      8.7954


--------------------------------------- Iteration    759(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.9025: real time      2.9217
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0265: real time      3.0465

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.9071753E-03  (-0.2714166E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0530099 magnetization 

  free energy =  -0.179891354351E+04  energy without entropy=  -0.179891354320E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    759(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0944: real time      0.0950
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2266: real time      0.2279
  RMM-DIIS:  cpu time      1.0156: real time      1.0236
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4562: real time      1.4667

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1607612E-02  (-0.1721899E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0527591 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6486
  0.6486

  free energy =  -0.179891515112E+04  energy without entropy=  -0.179891515081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    759(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0583
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      1.2233: real time      1.2319
    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      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6306: real time      1.6416

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4169857E-03  (-0.4210401E-03)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0526710 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6871
  0.6871  0.6871

  free energy =  -0.179891556811E+04  energy without entropy=  -0.179891556780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    759(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2276: real time      0.2289
  RMM-DIIS:  cpu time      0.8347: real time      0.8407
    ORTHCH:  cpu time      0.0557: real time      0.0559
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1894: real time      1.1977

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.2115493E-04  (-0.4754005E-04)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0526710 magnetization 

  free energy =  -0.179891558926E+04  energy without entropy=  -0.179891558896E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0500
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5790: real time      0.5826
    FORCOR:  cpu time      0.1008: real time      0.1013
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.91558926 eV

  energy  without entropy=    -1798.91558896  energy(sigma->0) =    -1798.91558911
 
 d Force = 0.7691354E-03[-0.600E-01, 0.616E-01]  d Energy = 0.1111523E-02-0.342E-03
 d Force = 0.2312220E+01[ 0.201E+01, 0.261E+01]  d Ewald  = 0.2312225E+01-0.558E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.737973    1.116094
  FORCE total and by dimension   19.331323    2.465529
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.915589  see above
  kinetic energy EKIN   =        12.604080
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.311509 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1934: real time      0.1995
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135966.73 KBytes
  max/ min on nodes  :       7035.95       4309.91

    ORTHCH:  cpu time      0.2252: real time      0.2264
     LOOP+:  cpu time      8.6428: real time      8.7106


--------------------------------------- Iteration    760(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.7307: real time      2.7497
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8542: real time      2.8741

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.3107318E-02  (-0.2544908E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0519498 magnetization 

  free energy =  -0.179891867542E+04  energy without entropy=  -0.179891867490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    760(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0615
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      1.0182: real time      1.0249
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4264: real time      1.4366

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1678782E-02  (-0.1810697E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0529227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6428
  0.6428

  free energy =  -0.179892035421E+04  energy without entropy=  -0.179892035367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    760(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      1.2383: real time      1.2474
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6471: real time      1.6587

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4318593E-03  (-0.4362900E-03)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0535061 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7138
  0.7138  0.7138

  free energy =  -0.179892078607E+04  energy without entropy=  -0.179892078554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    760(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      0.8408: real time      0.8469
    ORTHCH:  cpu time      0.0868: real time      0.0871
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.2292: real time      1.2375

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.1870034E-04  (-0.5150349E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0535061 magnetization 

  free energy =  -0.179892080477E+04  energy without entropy=  -0.179892080424E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0607: real time      0.0610
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6049: real time      0.6083
    FORCOR:  cpu time      0.1034: real time      0.1038
    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  =     -1798.92080477 eV

  energy  without entropy=    -1798.92080424  energy(sigma->0) =    -1798.92080450
 
 d Force = 0.4862197E-02[-0.564E-01, 0.662E-01]  d Energy = 0.5215505E-02-0.353E-03
 d Force = 0.2282174E+01[ 0.198E+01, 0.258E+01]  d Ewald  = 0.2282187E+01-0.125E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: 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     2.820343    1.117985
  FORCE total and by dimension   19.364065    2.549921
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.920805  see above
  kinetic energy EKIN   =        12.608946
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.311859 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   326.688
 mean temperature <T/S>/<1/S>  :   326.688

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1957: real time      0.2270
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135974.09 KBytes
  max/ min on nodes  :       7035.01       4310.13

    ORTHCH:  cpu time      0.2231: real time      0.2243
     LOOP+:  cpu time      8.5366: real time      8.6519


--------------------------------------- Iteration    761(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7144: real time      2.7325
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8375: real time      2.8564

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.5575897E-02  (-0.2439810E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0537326 magnetization 

  free energy =  -0.179892636196E+04  energy without entropy=  -0.179892636102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    761(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0621
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      1.0203: real time      1.0272
    ORTHCH:  cpu time      0.0555: real time      0.0559
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4313: real time      1.4413

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.2061697E-02  (-0.2185764E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0538678 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6242
  0.6242

  free energy =  -0.179892842366E+04  energy without entropy=  -0.179892842269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    761(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2271: real time      0.2288
  RMM-DIIS:  cpu time      1.2643: real time      1.2728
    ORTHCH:  cpu time      0.0582: real time      0.0590
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6725: real time      1.6843

 eigenvalue-minimisations  :  1823
 total energy-change (2. order) :-0.5959305E-03  (-0.5998721E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0539843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6995
  0.6995  0.6995

  free energy =  -0.179892901959E+04  energy without entropy=  -0.179892901863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    761(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2260: real time      0.2280
  RMM-DIIS:  cpu time      0.8753: real time      0.8811
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2298: real time      1.2384

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.3258616E-04  (-0.6161126E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0539843 magnetization 

  free energy =  -0.179892905218E+04  energy without entropy=  -0.179892905123E+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      0.5804: real time      0.5835
    FORCOR:  cpu time      0.1006: 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  =     -1798.92905218 eV

  energy  without entropy=    -1798.92905123  energy(sigma->0) =    -1798.92905171
 
 d Force = 0.7924250E-02[-0.539E-01, 0.698E-01]  d Energy = 0.8247411E-02-0.323E-03
 d Force = 0.2236740E+01[ 0.194E+01, 0.254E+01]  d Ewald  = 0.2236759E+01-0.188E-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     2.890228    1.119969
  FORCE total and by dimension   19.398425    2.622080
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.929052  see above
  kinetic energy EKIN   =        12.616880
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.312173 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1913: real time      0.2001
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135972.27 KBytes
  max/ min on nodes  :       7034.43       4309.57

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.5099: real time      8.5794


--------------------------------------- Iteration    762(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7998: real time      2.8186
       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      2.9235: real time      2.9432

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.8309857E-02  (-0.3333450E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0535367 magnetization 

  free energy =  -0.179893732945E+04  energy without entropy=  -0.179893732780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    762(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0135: real time      0.0135
    EDDIAG:  cpu time      0.2561: real time      0.2583
  RMM-DIIS:  cpu time      1.0714: real time      1.0781
    ORTHCH:  cpu time      0.0560: real time      0.0563
       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      1.5096: real time      1.5195

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1862152E-02  (-0.1995072E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0543679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6492
  0.6492

  free energy =  -0.179893919160E+04  energy without entropy=  -0.179893918995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    762(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0818: real time      0.0825
    SETDIJ:  cpu time      0.0154: real time      0.0155
    EDDIAG:  cpu time      0.3232: real time      0.3249
  RMM-DIIS:  cpu time      1.2688: real time      1.2770
    ORTHCH:  cpu time      0.0561: real time      0.0563
       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      1.7967: real time      1.8079

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.4931673E-03  (-0.4964761E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0548733 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7082
  0.7082  0.7082

  free energy =  -0.179893968477E+04  energy without entropy=  -0.179893968313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    762(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2268: real time      0.2281
  RMM-DIIS:  cpu time      0.8666: real time      0.8722
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2220: real time      1.2298

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.2359695E-04  (-0.5602947E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0548733 magnetization 

  free energy =  -0.179893970836E+04  energy without entropy=  -0.179893970673E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0499
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5799: real time      0.5833
    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  =     -1798.93970836 eV

  energy  without entropy=    -1798.93970673  energy(sigma->0) =    -1798.93970755
 
 d Force = 0.1033129E-01[-0.517E-01, 0.724E-01]  d Energy = 0.1065619E-01-0.325E-03
 d Force = 0.2177294E+01[ 0.188E+01, 0.248E+01]  d Ewald  = 0.2177310E+01-0.160E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: 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     2.945279    1.122624
  FORCE total and by dimension   19.444424    2.678581
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.939708  see above
  kinetic energy EKIN   =        12.627248
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.312461 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1854: real time      0.2128
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135977.86 KBytes
  max/ min on nodes  :       7033.68       4309.83

    ORTHCH:  cpu time      0.2219: real time      0.2232
     LOOP+:  cpu time      8.7822: real time      8.8810


--------------------------------------- Iteration    763(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0612
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      2.7507: real time      2.7694
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8736: real time      2.8932

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1057344E-01  (-0.3210788E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0550702 magnetization 

  free energy =  -0.179895025821E+04  energy without entropy=  -0.179895025547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    763(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.0183: real time      1.0257
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4279: real time      1.4378

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1906715E-02  (-0.2010494E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0553606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6326
  0.6326

  free energy =  -0.179895216492E+04  energy without entropy=  -0.179895216217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    763(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2247: real time      0.2260
  RMM-DIIS:  cpu time      1.2172: real time      1.2255
    ORTHCH:  cpu time      0.0557: real time      0.0562
       DOS:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6224: real time      1.6335

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5229566E-03  (-0.5263089E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0555730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6782
  0.6782  0.6782

  free energy =  -0.179895268788E+04  energy without entropy=  -0.179895268514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    763(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0654
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2276: real time      0.2289
  RMM-DIIS:  cpu time      0.8646: real time      0.8706
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2210: real time      1.2343

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) :-0.2965651E-04  (-0.5638332E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0555730 magnetization 

  free energy =  -0.179895271753E+04  energy without entropy=  -0.179895271480E+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      0.5815: real time      0.5847
    FORCOR:  cpu time      0.1008: real time      0.1013
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.95271753 eV

  energy  without entropy=    -1798.95271480  energy(sigma->0) =    -1798.95271617
 
 d Force = 0.1269828E-01[-0.495E-01, 0.749E-01]  d Energy = 0.1300917E-01-0.311E-03
 d Force = 0.2106009E+01[ 0.181E+01, 0.241E+01]  d Ewald  = 0.2106007E+01 0.212E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: 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     3.015944    1.125773
  FORCE total and by dimension   19.498961    2.721638
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.952718  see above
  kinetic energy EKIN   =        12.640012
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.312706 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1892: real time      0.2024
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135980.05 KBytes
  max/ min on nodes  :       7033.70       4307.85

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      8.4841: real time      8.5628


--------------------------------------- Iteration    764(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0119
     EDDAV:  cpu time      2.8286: real time      2.8478
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9516: real time      2.9722

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1321498E-01  (-0.3969598E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0554431 magnetization 

  free energy =  -0.179896590286E+04  energy without entropy=  -0.179896589835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    764(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0864: real time      0.0869
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2238: real time      0.2253
  RMM-DIIS:  cpu time      1.0195: real time      1.0264
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4500: real time      1.4593

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2021043E-02  (-0.2142700E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0562329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6444
  0.6444

  free energy =  -0.179896792390E+04  energy without entropy=  -0.179896791943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    764(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0584
    SETDIJ:  cpu time      0.0108: real time      0.0110
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      1.2171: real time      1.2254
    ORTHCH:  cpu time      0.0567: real time      0.0570
       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      1.6232: real time      1.6341

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.5100912E-03  (-0.5110664E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0567041 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6876
  0.6876  0.6876

  free energy =  -0.179896843399E+04  energy without entropy=  -0.179896842955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    764(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      0.8652: real time      0.8713
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2217: real time      1.2300

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.3038804E-04  (-0.6080909E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0567041 magnetization 

  free energy =  -0.179896846438E+04  energy without entropy=  -0.179896845989E+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      0.5772: real time      0.5807
    FORCOR:  cpu time      0.1004: real time      0.1008
    FORHAR:  cpu time      0.0489: real time      0.0523
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.96846438 eV

  energy  without entropy=    -1798.96845989  energy(sigma->0) =    -1798.96846214
 
 d Force = 0.1546726E-01[-0.467E-01, 0.776E-01]  d Energy = 0.1574685E-01-0.280E-03
 d Force = 0.2025220E+01[ 0.173E+01, 0.233E+01]  d Ewald  = 0.2025213E+01 0.770E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0868


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.180387    1.129311
  FORCE total and by dimension   19.560238    2.782032
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.968464  see above
  kinetic energy EKIN   =        12.655569
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.312895 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1863: real time      0.2160
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135978.70 KBytes
  max/ min on nodes  :       7032.58       4307.42

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.5739: real time      8.6781


--------------------------------------- Iteration    765(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.9809: real time      3.0033
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.1062: real time      3.1294

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1710375E-01  (-0.2761496E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0572277 magnetization 

  free energy =  -0.179898553775E+04  energy without entropy=  -0.179898553041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    765(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0622
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      1.0171: real time      1.0238
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0496: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4263: real time      1.4357

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1832977E-02  (-0.1934303E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0574881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6006
  0.6006

  free energy =  -0.179898737072E+04  energy without entropy=  -0.179898736343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    765(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2253: real time      0.2267
  RMM-DIIS:  cpu time      1.3437: real time      1.3524
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.7485: real time      1.7597

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.5108826E-03  (-0.5170440E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0577047 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6394
  0.6394  0.6394

  free energy =  -0.179898788161E+04  energy without entropy=  -0.179898787432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    765(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2222: real time      0.2235
  RMM-DIIS:  cpu time      0.8642: real time      0.8701
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2138: real time      1.2218

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.2967507E-04  (-0.5644305E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0577047 magnetization 

  free energy =  -0.179898791128E+04  energy without entropy=  -0.179898790396E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0500
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5801: real time      0.5835
    FORCOR:  cpu time      0.1005: real time      0.1008
    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  =     -1798.98791128 eV

  energy  without entropy=    -1798.98790396  energy(sigma->0) =    -1798.98790762
 
 d Force = 0.1911867E-01[-0.429E-01, 0.811E-01]  d Energy = 0.1944690E-01-0.328E-03
 d Force = 0.1936951E+01[ 0.164E+01, 0.224E+01]  d Ewald  = 0.1936933E+01 0.181E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1142: real time      0.1156


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.386988    1.132837
  FORCE total and by dimension   19.621313    2.911353
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.987911  see above
  kinetic energy EKIN   =        12.674785
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.313126 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.2062: real time      0.2162
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135979.16 KBytes
  max/ min on nodes  :       7031.93       4308.91

    ORTHCH:  cpu time      0.2227: real time      0.2239
     LOOP+:  cpu time      8.8858: real time      8.9606


--------------------------------------- Iteration    766(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      2.8412: real time      2.8607
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.9642: real time      2.9846

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.2190953E-01  (-0.3229053E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0574701 magnetization 

  free energy =  -0.179900979114E+04  energy without entropy=  -0.179900977917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    766(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0842: real time      0.0847
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2239: real time      0.2254
  RMM-DIIS:  cpu time      1.0200: real time      1.0270
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4485: real time      1.4581

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1857807E-02  (-0.2005536E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0584148 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6452
  0.6452

  free energy =  -0.179901164895E+04  energy without entropy=  -0.179901163693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    766(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      1.2126: real time      1.2212
    ORTHCH:  cpu time      0.0545: real time      0.0547
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6208: real time      1.6317

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4669368E-03  (-0.4729457E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0590512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7423
  0.7423  0.7423

  free energy =  -0.179901211588E+04  energy without entropy=  -0.179901210383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    766(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2259: real time      0.2274
  RMM-DIIS:  cpu time      0.8758: real time      0.8817
    ORTHCH:  cpu time      0.0603: real time      0.0605
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2336: real time      1.2420

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.1869534E-04  (-0.5866061E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0590512 magnetization 

  free energy =  -0.179901213458E+04  energy without entropy=  -0.179901212243E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0508
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5777: real time      0.5810
    FORCOR:  cpu time      0.1002: real time      0.1005
    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  =     -1799.01213458 eV

  energy  without entropy=    -1799.01212243  energy(sigma->0) =    -1799.01212851
 
 d Force = 0.2394792E-01[-0.378E-01, 0.857E-01]  d Energy = 0.2422330E-01-0.275E-03
 d Force = 0.1842325E+01[ 0.154E+01, 0.214E+01]  d Ewald  = 0.1842289E+01 0.362E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0950


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.561443    1.135669
  FORCE total and by dimension   19.670359    3.017255
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.012135  see above
  kinetic energy EKIN   =        12.698814
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.313321 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.1841: real time      0.2274
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135976.81 KBytes
  max/ min on nodes  :       7031.65       4309.27

    ORTHCH:  cpu time      0.2247: real time      0.2261
     LOOP+:  cpu time      8.5966: real time      8.7190


--------------------------------------- Iteration    767(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7313: real time      2.7495
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8574: real time      2.8763

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.2811237E-01  (-0.2432040E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0597640 magnetization 

  free energy =  -0.179904022826E+04  energy without entropy=  -0.179904020780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    767(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0614
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      1.0143: real time      1.0219
    ORTHCH:  cpu time      0.0556: real time      0.0560
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4258: real time      1.4371

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1614819E-02  (-0.1747942E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0599915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6599
  0.6599

  free energy =  -0.179904184308E+04  energy without entropy=  -0.179904182277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    767(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2628: real time      0.2643
  RMM-DIIS:  cpu time      1.3070: real time      1.3156
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1004: real time      0.1007
    MIXING:  cpu time      0.0070: real time      0.0070
    --------------------------------------------
      LOOP:  cpu time      1.8058: real time      1.8170

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4034334E-03  (-0.4096451E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0602627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7242
  0.7242  0.7242

  free energy =  -0.179904224651E+04  energy without entropy=  -0.179904222613E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    767(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6449
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2503: real time      0.2551
  RMM-DIIS:  cpu time      0.8495: real time      0.8558
    ORTHCH:  cpu time      0.0555: real time      0.0557
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8113: real time      1.8248

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.1889196E-04  (-0.5099348E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0602627 magnetization 

  free energy =  -0.179904226540E+04  energy without entropy=  -0.179904224487E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0498
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5818: real time      0.5852
    FORCOR:  cpu time      0.1015: real time      0.1018
    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  =     -1799.04226540 eV

  energy  without entropy=    -1799.04224487  energy(sigma->0) =    -1799.04225513
 
 d Force = 0.2987628E-01[-0.317E-01, 0.914E-01]  d Energy = 0.3013082E-01-0.255E-03
 d Force = 0.1741373E+01[ 0.144E+01, 0.204E+01]  d Ewald  = 0.1741344E+01 0.291E-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     3.650717    1.137025
  FORCE total and by dimension   19.693855    3.098923
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.042265  see above
  kinetic energy EKIN   =        12.728726
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.313539 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1841: real time      0.2265
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135975.19 KBytes
  max/ min on nodes  :       7027.95       4309.30

    ORTHCH:  cpu time      0.2247: real time      0.2260
     LOOP+:  cpu time      9.2341: real time      9.3406


--------------------------------------- Iteration    768(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7250: real time      2.7441
       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      2.8492: real time      2.8692

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.3418427E-01  (-0.2636059E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0604134 magnetization 

  free energy =  -0.179907643078E+04  energy without entropy=  -0.179907639553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    768(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2302: real time      0.2323
  RMM-DIIS:  cpu time      1.1123: real time      1.1200
    ORTHCH:  cpu time      0.0548: real time      0.0550
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0493: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5209: real time      1.5332

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1852006E-02  (-0.1978728E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0613096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6538
  0.6538

  free energy =  -0.179907828279E+04  energy without entropy=  -0.179907824823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    768(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2256: real time      0.2270
  RMM-DIIS:  cpu time      1.2258: real time      1.2343
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6304: real time      1.6413

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.5037894E-03  (-0.5100324E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0619127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6570
  0.6570  0.6570

  free energy =  -0.179907878658E+04  energy without entropy=  -0.179907875181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    768(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2254: real time      0.2268
  RMM-DIIS:  cpu time      0.8598: real time      0.8658
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2121: real time      1.2202

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.2485171E-04  (-0.5536685E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0619127 magnetization 

  free energy =  -0.179907881143E+04  energy without entropy=  -0.179907877628E+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      0.5789: real time      0.5823
    FORCOR:  cpu time      0.1260: real time      0.1265
    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  =     -1799.07881143 eV

  energy  without entropy=    -1799.07877628  energy(sigma->0) =    -1799.07879386
 
 d Force = 0.3624475E-01[-0.254E-01, 0.978E-01]  d Energy = 0.3654603E-01-0.301E-03
 d Force = 0.1633064E+01[ 0.133E+01, 0.194E+01]  d Ewald  = 0.1633052E+01 0.119E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: 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     3.648684    1.136611
  FORCE total and by dimension   19.686687    3.156060
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.078811  see above
  kinetic energy EKIN   =        12.764947
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.313864 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1904: real time      0.2019
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135971.88 KBytes
  max/ min on nodes  :       7027.05       4310.55

    ORTHCH:  cpu time      0.2213: real time      0.2226
     LOOP+:  cpu time      8.5733: real time      8.6483


--------------------------------------- Iteration    769(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      3.9423: real time      4.4248
       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      4.0674: real time      4.5508

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.4011314E-01  (-0.2993147E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0627250 magnetization 

  free energy =  -0.179911889972E+04  energy without entropy=  -0.179911883932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    769(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.0159: real time      1.0249
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4313: real time      1.4428

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1881561E-02  (-0.2004284E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0629816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6519
  0.6519

  free energy =  -0.179912078128E+04  energy without entropy=  -0.179912072079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    769(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      1.2212: real time      1.2295
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6263: real time      1.6370

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.4812328E-03  (-0.4835348E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0632409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6796
  0.6796  0.6796

  free energy =  -0.179912126252E+04  energy without entropy=  -0.179912120202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    769(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2262: real time      0.2277
  RMM-DIIS:  cpu time      0.8637: real time      0.8697
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0008: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2175: real time      1.2258

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.2882477E-04  (-0.5855102E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0632409 magnetization 

  free energy =  -0.179912129134E+04  energy without entropy=  -0.179912123099E+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      0.5801: real time      0.5835
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1799.12129134 eV

  energy  without entropy=    -1799.12123099  energy(sigma->0) =    -1799.12126116
 
 d Force = 0.4220529E-01[-0.196E-01, 0.104E+00]  d Energy = 0.4247991E-01-0.275E-03
 d Force = 0.1515430E+01[ 0.121E+01, 0.182E+01]  d Ewald  = 0.1515433E+01-0.330E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0753


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.598211    1.133927
  FORCE total and by dimension   19.640191    3.183208
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.121291  see above
  kinetic energy EKIN   =        12.807058
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.314234 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1848: real time      0.2222
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135973.97 KBytes
  max/ min on nodes  :       7027.58       4311.52

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      9.6726: real time     10.2331


--------------------------------------- Iteration    770(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7477: real time      2.7667
       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      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8700: real time      2.8898

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.4451958E-01  (-0.2343270E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0630837 magnetization 

  free energy =  -0.179916578209E+04  energy without entropy=  -0.179916568048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    770(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0658
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2260: real time      0.2274
  RMM-DIIS:  cpu time      1.0240: real time      1.0307
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4303: real time      1.4445

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1835052E-02  (-0.2005009E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0642387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6542
  0.6542

  free energy =  -0.179916761715E+04  energy without entropy=  -0.179916751746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    770(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2267: real time      0.2280
  RMM-DIIS:  cpu time      1.2231: real time      1.2321
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6302: real time      1.6416

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.5405021E-03  (-0.5498046E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0649826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7021
  0.7021  0.7021

  free energy =  -0.179916815765E+04  energy without entropy=  -0.179916805734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    770(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2512: real time      0.2528
  RMM-DIIS:  cpu time      0.9062: real time      0.9122
    ORTHCH:  cpu time      0.0562: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2848: real time      1.2933

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.1735761E-04  (-0.5685324E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0649826 magnetization 

  free energy =  -0.179916817501E+04  energy without entropy=  -0.179916807342E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0497
    FORLOC:  cpu time      0.0381: real time      0.0381
    FORNL :  cpu time      0.6110: real time      0.6143
    FORCOR:  cpu time      0.1026: 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  =     -1799.16817501 eV

  energy  without entropy=    -1799.16807342  energy(sigma->0) =    -1799.16812421
 
 d Force = 0.4660927E-01[-0.158E-01, 0.109E+00]  d Energy = 0.4688367E-01-0.274E-03
 d Force = 0.1386723E+01[ 0.107E+01, 0.170E+01]  d Ewald  = 0.1386747E+01-0.243E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0882: real time      0.0946


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.588156    1.129354
  FORCE total and by dimension   19.560988    3.184453
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.168175  see above
  kinetic energy EKIN   =        12.853510
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.314665 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   328.773
 mean temperature <T/S>/<1/S>  :   328.773

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1942: real time      0.2079
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135972.44 KBytes
  max/ min on nodes  :       7028.23       4314.05

    ORTHCH:  cpu time      0.2234: real time      0.2248
     LOOP+:  cpu time      8.6007: real time      8.6850


--------------------------------------- Iteration    771(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7607: real time      2.7789
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8860: real time      2.9050

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.4598897E-01  (-0.3967213E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0654599 magnetization 

  free energy =  -0.179921414662E+04  energy without entropy=  -0.179921398009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    771(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0858: real time      0.0864
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2248: real time      0.2261
  RMM-DIIS:  cpu time      1.0168: real time      1.0235
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4495: real time      1.4587

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2010956E-02  (-0.2176639E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0660970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6667
  0.6667

  free energy =  -0.179921615757E+04  energy without entropy=  -0.179921599004E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    771(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2261: real time      0.2274
  RMM-DIIS:  cpu time      1.2392: real time      1.2508
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0859: real time      0.0863
    MIXING:  cpu time      0.0073: real time      0.0074
    --------------------------------------------
      LOOP:  cpu time      1.6856: real time      1.6997

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.5234742E-03  (-0.5258878E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0665799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7460
  0.7460  0.7460

  free energy =  -0.179921668105E+04  energy without entropy=  -0.179921651429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    771(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0636: real time      0.0641
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      0.8846: real time      0.8914
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2455: real time      1.2545

 eigenvalue-minimisations  :  1263
 total energy-change (2. order) :-0.2494100E-04  (-0.6410695E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0665799 magnetization 

  free energy =  -0.179921670599E+04  energy without entropy=  -0.179921653973E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0496
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5807: real time      0.5840
    FORCOR:  cpu time      0.1113: real time      0.1121
    FORHAR:  cpu time      0.0758: real time      0.0760
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.21670599 eV

  energy  without entropy=    -1799.21653973  energy(sigma->0) =    -1799.21662286
 
 d Force = 0.4823308E-01[-0.151E-01, 0.112E+00]  d Energy = 0.4853098E-01-0.298E-03
 d Force = 0.1245684E+01[ 0.929E+00, 0.156E+01]  d Ewald  = 0.1245733E+01-0.484E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0855


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.546737    1.123060
  FORCE total and by dimension   19.451973    3.159596
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.216706  see above
  kinetic energy EKIN   =        12.901538
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.315168 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2297: real time      0.2575
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135961.44 KBytes
  max/ min on nodes  :       7027.88       4318.21

    ORTHCH:  cpu time      0.2232: real time      0.2244
     LOOP+:  cpu time      8.6797: real time      8.7765


--------------------------------------- Iteration    772(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7317: real time      2.7503
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8554: real time      2.8750

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4424404E-01  (-0.3046128E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0669471 magnetization 

  free energy =  -0.179926092509E+04  energy without entropy=  -0.179926066523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    772(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.0189: real time      1.0256
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4266: real time      1.4357

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1939740E-02  (-0.2090876E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0678069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6570
  0.6570

  free energy =  -0.179926286483E+04  energy without entropy=  -0.179926260779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    772(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2247: real time      0.2261
  RMM-DIIS:  cpu time      1.2595: real time      1.2681
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6620: real time      1.6730

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4932772E-03  (-0.4948698E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0683564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7354
  0.7354  0.7354

  free energy =  -0.179926335811E+04  energy without entropy=  -0.179926310102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    772(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2807: real time      0.2824
  RMM-DIIS:  cpu time      0.8791: real time      0.8849
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2880: real time      1.2963

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.2651646E-04  (-0.6201025E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0683564 magnetization 

  free energy =  -0.179926338463E+04  energy without entropy=  -0.179926312615E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0496
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5785: real time      0.5818
    FORCOR:  cpu time      0.0988: real time      0.0996
    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  =     -1799.26338463 eV

  energy  without entropy=    -1799.26312615  energy(sigma->0) =    -1799.26325539
 
 d Force = 0.4637914E-01[-0.179E-01, 0.111E+00]  d Energy = 0.4667864E-01-0.299E-03
 d Force = 0.1092463E+01[ 0.771E+00, 0.141E+01]  d Ewald  = 0.1092535E+01-0.726E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0996


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.481130    1.116105
  FORCE total and by dimension   19.331497    3.114465
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.263385  see above
  kinetic energy EKIN   =        12.947698
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.315686 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1851: real time      0.2206
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135963.08 KBytes
  max/ min on nodes  :       7022.91       4321.36

    ORTHCH:  cpu time      0.2230: real time      0.2242
     LOOP+:  cpu time      8.5600: real time      8.6770


--------------------------------------- Iteration    773(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7262: real time      2.7444
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8490: real time      2.8681

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.3836093E-01  (-0.2543662E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0690398 magnetization 

  free energy =  -0.179930171904E+04  energy without entropy=  -0.179930133950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    773(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0878: real time      0.0884
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2231: real time      0.2244
  RMM-DIIS:  cpu time      1.0162: real time      1.0232
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0500: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4468: real time      1.4566

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1994463E-02  (-0.2119179E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0697701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6362
  0.6362

  free energy =  -0.179930371351E+04  energy without entropy=  -0.179930333266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    773(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2255: real time      0.2269
  RMM-DIIS:  cpu time      1.2208: real time      1.2296
    ORTHCH:  cpu time      0.0558: real time      0.0560
       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      1.6263: real time      1.6375

 eigenvalue-minimisations  :  1818
 total energy-change (2. order) :-0.5616579E-03  (-0.5630530E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0703212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6935
  0.6935  0.6935

  free energy =  -0.179930427516E+04  energy without entropy=  -0.179930389495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    773(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2243: real time      0.2257
  RMM-DIIS:  cpu time      0.8789: real time      0.8849
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2313: real time      1.2395

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.2880546E-04  (-0.5918017E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0703212 magnetization 

  free energy =  -0.179930430397E+04  energy without entropy=  -0.179930392610E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5798: real time      0.5831
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1799.30430397 eV

  energy  without entropy=    -1799.30392610  energy(sigma->0) =    -1799.30411503
 
 d Force = 0.4062228E-01[-0.248E-01, 0.106E+00]  d Energy = 0.4091934E-01-0.297E-03
 d Force = 0.9290854E+00[ 0.602E+00, 0.126E+01]  d Ewald  = 0.9291906E+00-0.105E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0898


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.388440    1.108867
  FORCE total and by dimension   19.206146    3.045604
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.304304  see above
  kinetic energy EKIN   =        12.988111
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.316193 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1928: real time      0.1992
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135947.64 KBytes
  max/ min on nodes  :       7021.32       4321.20

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.4928: real time      8.5691


--------------------------------------- Iteration    774(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7337: real time      2.7524
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8568: real time      2.8764

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.2870618E-01  (-0.3438623E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0711284 magnetization 

  free energy =  -0.179933298134E+04  energy without entropy=  -0.179933246561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    774(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2568: real time      0.2582
  RMM-DIIS:  cpu time      1.0316: real time      1.0385
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4686: real time      1.4781

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2098647E-02  (-0.2223632E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0717855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6458
  0.6458

  free energy =  -0.179933507999E+04  energy without entropy=  -0.179933456698E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    774(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2259: real time      0.2272
  RMM-DIIS:  cpu time      1.2246: real time      1.2331
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6305: real time      1.6413

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.5519430E-03  (-0.5513274E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0722491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7148
  0.7148  0.7148

  free energy =  -0.179933563193E+04  energy without entropy=  -0.179933511802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    774(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2266: real time      0.2279
  RMM-DIIS:  cpu time      0.8712: real time      0.8771
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2252: real time      1.2332

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.3370016E-04  (-0.6545747E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0722491 magnetization 

  free energy =  -0.179933566563E+04  energy without entropy=  -0.179933515134E+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      0.5792: real time      0.5827
    FORCOR:  cpu time      0.1005: 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  =     -1799.33566563 eV

  energy  without entropy=    -1799.33515134  energy(sigma->0) =    -1799.33540849
 
 d Force = 0.3098052E-01[-0.355E-01, 0.974E-01]  d Energy = 0.3136166E-01-0.381E-03
 d Force = 0.7593469E+00[ 0.428E+00, 0.109E+01]  d Ewald  = 0.7594740E+00-0.127E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0958


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.274790    1.102320
  FORCE total and by dimension   19.092739    2.959311
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.335666  see above
  kinetic energy EKIN   =        13.018924
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.316741 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1854: real time      0.2139
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135952.79 KBytes
  max/ min on nodes  :       7020.30       4324.02

    ORTHCH:  cpu time      0.2229: real time      0.2241
     LOOP+:  cpu time      8.5118: real time      8.6175


--------------------------------------- Iteration    775(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.6995: real time      2.7195
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8236: real time      2.8444

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.1601433E-01  (-0.3369538E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0733987 magnetization 

  free energy =  -0.179935164626E+04  energy without entropy=  -0.179935099303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    775(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      1.0170: real time      1.0239
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4234: real time      1.4337

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2015990E-02  (-0.2121359E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0739243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6529
  0.6529

  free energy =  -0.179935366225E+04  energy without entropy=  -0.179935300872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    775(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2251: real time      0.2267
  RMM-DIIS:  cpu time      1.6990: real time      1.7086
    ORTHCH:  cpu time      0.0621: real time      0.0624
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.7506: real time      0.7526
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8095: real time      2.8236

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.5045004E-03  (-0.5036822E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0743303 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6850
  0.6850  0.6850

  free energy =  -0.179935416675E+04  energy without entropy=  -0.179935351187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    775(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2316: real time      0.2332
  RMM-DIIS:  cpu time      1.8122: real time      1.8208
    ORTHCH:  cpu time      0.0770: real time      0.0773
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1926: real time      2.2037

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.3863371E-04  (-0.6329845E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0743303 magnetization 

  free energy =  -0.179935420538E+04  energy without entropy=  -0.179935355361E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0500
    FORLOC:  cpu time      0.0499: real time      0.0501
    FORNL :  cpu time      0.5804: real time      0.5836
    FORCOR:  cpu time      0.0997: real time      0.1057
    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  =     -1799.35420538 eV

  energy  without entropy=    -1799.35355361  energy(sigma->0) =    -1799.35387950
 
 d Force = 0.1816213E-01[-0.491E-01, 0.855E-01]  d Energy = 0.1853975E-01-0.378E-03
 d Force = 0.5885856E+00[ 0.253E+00, 0.924E+00]  d Ewald  = 0.5887361E+00-0.150E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: 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     3.143119    1.096852
  FORCE total and by dimension   18.998026    2.856604
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.354205  see above
  kinetic energy EKIN   =        13.036978
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.317227 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2194: real time      0.2468
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135960.75 KBytes
  max/ min on nodes  :       7017.52       4325.73

    ORTHCH:  cpu time      0.2385: real time      0.2398
     LOOP+:  cpu time     10.6434: real time     10.7500


--------------------------------------- Iteration    776(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.6788: real time      2.6981
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8020: real time      2.8220

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.8942656E-03  (-0.3310835E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0755878 magnetization 

  free energy =  -0.179935506102E+04  energy without entropy=  -0.179935429189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    776(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2268: real time      0.2282
  RMM-DIIS:  cpu time      1.0173: real time      1.0244
    ORTHCH:  cpu time      0.0573: real time      0.0575
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4250: real time      1.4345

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2037676E-02  (-0.2136309E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0762048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6155
  0.6155

  free energy =  -0.179935709869E+04  energy without entropy=  -0.179935633338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    776(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.2256: real time      0.2273
  RMM-DIIS:  cpu time      1.2154: real time      1.2240
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6206: real time      1.6320

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4856453E-03  (-0.4884985E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0766440 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6356
  0.6356  0.6356

  free energy =  -0.179935758434E+04  energy without entropy=  -0.179935681499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    776(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2255: real time      0.2269
  RMM-DIIS:  cpu time      0.8775: real time      0.8841
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2315: real time      1.2403

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.3505721E-04  (-0.5984334E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0766440 magnetization 

  free energy =  -0.179935761939E+04  energy without entropy=  -0.179935684878E+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      0.5788: real time      0.5820
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0492: real time      0.0493
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.35761939 eV

  energy  without entropy=    -1799.35684878  energy(sigma->0) =    -1799.35723409
 
 d Force = 0.3022317E-02[-0.649E-01, 0.709E-01]  d Energy = 0.3414010E-02-0.392E-03
 d Force = 0.4237538E+00[ 0.858E-01, 0.762E+00]  d Ewald  = 0.4239180E+00-0.164E-03


--------------------------------------------------------------------------------------------------------


    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     3.000786    1.093225
  FORCE total and by dimension   18.935209    2.743892
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.357619  see above
  kinetic energy EKIN   =        13.039975
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.317644 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1919: real time      0.1979
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135964.43 KBytes
  max/ min on nodes  :       7017.80       4328.48

    ORTHCH:  cpu time      0.2224: real time      0.2237
     LOOP+:  cpu time      8.4157: real time      8.4816


--------------------------------------- Iteration    777(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.6851: real time      2.7033
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8080: real time      2.8270

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1560930E-01  (-0.3412716E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0783591 magnetization 

  free energy =  -0.179934197503E+04  energy without entropy=  -0.179934112017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    777(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0647
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2296: real time      0.2319
  RMM-DIIS:  cpu time      1.0970: real time      1.1045
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5057: real time      1.5212

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2156678E-02  (-0.2270906E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0787312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5961
  0.5961

  free energy =  -0.179934413171E+04  energy without entropy=  -0.179934327545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    777(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2453: real time      0.2468
  RMM-DIIS:  cpu time      1.2661: real time      1.2754
    ORTHCH:  cpu time      0.0557: real time      0.0559
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6909: real time      1.7028

 eigenvalue-minimisations  :  1818
 total energy-change (2. order) :-0.5695291E-03  (-0.5699903E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0789416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6938
  0.6938  0.6938

  free energy =  -0.179934470124E+04  energy without entropy=  -0.179934384327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    777(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2273: real time      0.2291
  RMM-DIIS:  cpu time      0.8669: real time      0.8733
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2231: real time      1.2321

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.3191455E-04  (-0.6313852E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0789416 magnetization 

  free energy =  -0.179934473315E+04  energy without entropy=  -0.179934387831E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0500
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5793: real time      0.5826
    FORCOR:  cpu time      0.1012: 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  =     -1799.34473315 eV

  energy  without entropy=    -1799.34387831  energy(sigma->0) =    -1799.34430573
 
 d Force =-0.1327978E-01[-0.815E-01, 0.550E-01]  d Energy =-0.1288624E-01-0.394E-03
 d Force = 0.2724824E+00[-0.664E-01, 0.611E+00]  d Ewald  = 0.2726534E+00-0.171E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: 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     2.848334    1.091757
  FORCE total and by dimension   18.909782    2.620691
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.344733  see above
  kinetic energy EKIN   =        13.026762
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.317971 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1872: real time      0.2037
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135957.63 KBytes
  max/ min on nodes  :       7018.88       4327.66

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.5613: real time      8.6445


--------------------------------------- Iteration    778(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7268: real time      2.7457
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8483: real time      2.8679

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.3179571E-01  (-0.3680708E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0807054 magnetization 

  free energy =  -0.179931290553E+04  energy without entropy=  -0.179931201660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    778(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0825: real time      0.0830
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2259: real time      0.2273
  RMM-DIIS:  cpu time      1.1232: real time      1.1313
    ORTHCH:  cpu time      0.0569: real time      0.0572
       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      1.5516: real time      1.5619

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2267161E-02  (-0.2418835E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0809617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6192
  0.6192

  free energy =  -0.179931517269E+04  energy without entropy=  -0.179931428978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    778(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0620
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2243: real time      0.2273
  RMM-DIIS:  cpu time      1.2604: real time      1.2702
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6660: real time      1.6799

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.5897948E-03  (-0.5911153E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0812444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7329
  0.7329  0.7329

  free energy =  -0.179931576248E+04  energy without entropy=  -0.179931487366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    778(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2268: real time      0.2284
  RMM-DIIS:  cpu time      0.8844: real time      0.8909
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2380: real time      1.2469

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.3021095E-04  (-0.7032144E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0812444 magnetization 

  free energy =  -0.179931579269E+04  energy without entropy=  -0.179931490281E+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      0.6217: real time      0.6255
    FORCOR:  cpu time      0.1127: real time      0.1130
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.31579269 eV

  energy  without entropy=    -1799.31490281  energy(sigma->0) =    -1799.31534775
 
 d Force =-0.2931801E-01[-0.975E-01, 0.389E-01]  d Energy =-0.2894046E-01-0.378E-03
 d Force = 0.1425727E+00[-0.196E+00, 0.481E+00]  d Ewald  = 0.1427454E+00-0.173E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.1135


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.688254    1.092295
  FORCE total and by dimension   18.919112    2.489093
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.315793  see above
  kinetic energy EKIN   =        12.997603
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.318189 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1924: real time      0.1992
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135962.38 KBytes
  max/ min on nodes  :       7013.34       4328.45

    ORTHCH:  cpu time      0.2232: real time      0.2247
     LOOP+:  cpu time      8.6957: real time      8.8025


--------------------------------------- Iteration    779(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.8015: real time      2.8234
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0492: real time      0.0495
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9262: real time      2.9490

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.4550140E-01  (-0.2974705E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0831977 magnetization 

  free energy =  -0.179927026109E+04  energy without entropy=  -0.179926938610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    779(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2270: real time      0.2286
  RMM-DIIS:  cpu time      1.0597: real time      1.0673
    ORTHCH:  cpu time      0.0547: real time      0.0550
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4647: real time      1.4750

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1925571E-02  (-0.2030249E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0834174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6031
  0.6031

  free energy =  -0.179927218666E+04  energy without entropy=  -0.179927131067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    779(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2251: real time      0.2266
  RMM-DIIS:  cpu time      1.2218: real time      1.2307
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6259: real time      1.6373

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.4972856E-03  (-0.5009175E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0835733 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6864
  0.6864  0.6864

  free energy =  -0.179927268394E+04  energy without entropy=  -0.179927180519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    779(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2269: real time      0.2283
  RMM-DIIS:  cpu time      0.8596: real time      0.8657
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2151: real time      1.2234

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.2887285E-04  (-0.5781063E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0835733 magnetization 

  free energy =  -0.179927271282E+04  energy without entropy=  -0.179927183586E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0501
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5792: real time      0.5824
    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  =     -1799.27271282 eV

  energy  without entropy=    -1799.27183586  energy(sigma->0) =    -1799.27227434
 
 d Force =-0.4347544E-01[-0.111E+00, 0.242E-01]  d Energy =-0.4307988E-01-0.396E-03
 d Force = 0.4109801E-01[-0.295E+00, 0.377E+00]  d Ewald  = 0.4126719E-01-0.169E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0722: real time      0.0881


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.527274    1.094893
  FORCE total and by dimension   18.964094    2.354226
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.272713  see above
  kinetic energy EKIN   =        12.954373
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.318340 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1917: real time      0.2042
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135968.01 KBytes
  max/ min on nodes  :       7011.50       4329.72

    ORTHCH:  cpu time      0.2249: real time      0.2262
     LOOP+:  cpu time      8.5656: real time      8.6573


--------------------------------------- Iteration    780(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0105: real time      0.0105
     EDDAV:  cpu time      2.7120: real time      2.7306
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8354: real time      2.8548

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5642346E-01  (-0.3062297E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0855789 magnetization 

  free energy =  -0.179921626048E+04  energy without entropy=  -0.179921543933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    780(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0804: real time      0.0809
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      1.0181: real time      1.0248
    ORTHCH:  cpu time      0.0568: real time      0.0572
       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      1.4467: real time      1.4560

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1990296E-02  (-0.2107930E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0858348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6381
  0.6381

  free energy =  -0.179921825077E+04  energy without entropy=  -0.179921743704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    780(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2249: real time      0.2263
  RMM-DIIS:  cpu time      1.2157: real time      1.2269
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6207: real time      1.6342

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.5174845E-03  (-0.5232158E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0860925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6921
  0.6921  0.6921

  free energy =  -0.179921876826E+04  energy without entropy=  -0.179921794902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    780(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2265: real time      0.2279
  RMM-DIIS:  cpu time      0.8755: real time      0.8824
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2299: real time      1.2391

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.3038508E-04  (-0.6095195E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0860925 magnetization 

  free energy =  -0.179921879864E+04  energy without entropy=  -0.179921797637E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0494
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6269: real time      0.6305
    FORCOR:  cpu time      0.1005: real time      0.1010
    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  =     -1799.21879864 eV

  energy  without entropy=    -1799.21797637  energy(sigma->0) =    -1799.21838751
 
 d Force =-0.5427672E-01[-0.121E+00, 0.125E-01]  d Energy =-0.5391417E-01-0.363E-03
 d Force =-0.2567564E-01[-0.358E+00, 0.307E+00]  d Ewald  =-0.2551325E-01-0.162E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0750: 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     2.445654    1.099046
  FORCE total and by dimension   19.036035    2.389970
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.218799  see above
  kinetic energy EKIN   =        12.900408
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.318391 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   335.875
 mean temperature <T/S>/<1/S>  :   335.875

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1968: real time      0.2138
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135977.44 KBytes
  max/ min on nodes  :       7010.81       4332.20

    ORTHCH:  cpu time      0.2280: real time      0.2293
     LOOP+:  cpu time      8.5257: real time      8.6105


--------------------------------------- Iteration    781(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7479: real time      2.7663
       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      2.8728: real time      2.8921

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.6287081E-01  (-0.3246196E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0885853 magnetization 

  free energy =  -0.179915589745E+04  energy without entropy=  -0.179915515610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    781(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2318: real time      0.2334
  RMM-DIIS:  cpu time      1.0162: real time      1.0230
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4280: real time      1.4374

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2042801E-02  (-0.2138981E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0884584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6520
  0.6520

  free energy =  -0.179915794025E+04  energy without entropy=  -0.179915719948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    781(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.2168: real time      1.2253
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6257: real time      1.6366

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4991191E-03  (-0.5004626E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0884473 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6882
  0.6882  0.6882

  free energy =  -0.179915843937E+04  energy without entropy=  -0.179915769742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    781(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      0.8671: real time      0.8729
    ORTHCH:  cpu time      0.0965: real time      0.0968
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2653: real time      1.2736

 eigenvalue-minimisations  :  1241
 total energy-change (2. order) :-0.3823198E-04  (-0.6147008E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0884473 magnetization 

  free energy =  -0.179915847760E+04  energy without entropy=  -0.179915773842E+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      0.5818: real time      0.5851
    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  =     -1799.15847760 eV

  energy  without entropy=    -1799.15773842  energy(sigma->0) =    -1799.15810801
 
 d Force =-0.6065035E-01[-0.126E+00, 0.507E-02]  d Energy =-0.6032104E-01-0.329E-03
 d Force =-0.5402342E-01[-0.382E+00, 0.274E+00]  d Ewald  =-0.5387222E-01-0.151E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.1003


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.958241    1.104161
  FORCE total and by dimension   19.124623    2.888552
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.158478  see above
  kinetic energy EKIN   =        12.840112
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.318366 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1858: real time      0.2301
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135971.30 KBytes
  max/ min on nodes  :       7007.35       4334.45

    ORTHCH:  cpu time      0.2233: real time      0.2245
     LOOP+:  cpu time      8.5276: real time      8.6577


--------------------------------------- Iteration    782(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.6761: real time      2.6940
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0502: real time      0.0506
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.7994: real time      2.8183

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.6397126E-01  (-0.2869790E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0906507 magnetization 

  free energy =  -0.179909446811E+04  energy without entropy=  -0.179909382899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    782(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0604
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      1.0434: real time      1.0505
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4530: real time      1.4631

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1908198E-02  (-0.2004302E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0906979 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6289
  0.6289

  free energy =  -0.179909637631E+04  energy without entropy=  -0.179909573853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    782(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      1.2051: real time      1.2142
    ORTHCH:  cpu time      0.0555: real time      0.0559
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6100: real time      1.6216

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4529920E-03  (-0.4573237E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0907680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6438
  0.6438  0.6438

  free energy =  -0.179909682930E+04  energy without entropy=  -0.179909618873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    782(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2257: real time      0.2273
  RMM-DIIS:  cpu time      0.8937: real time      0.9010
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2472: real time      1.2570

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.3083340E-04  (-0.5564650E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0907680 magnetization 

  free energy =  -0.179909686013E+04  energy without entropy=  -0.179909621831E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0488: real time      0.0490
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6102: real time      0.6139
    FORCOR:  cpu time      0.1022: real time      0.1026
    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  =     -1799.09686013 eV

  energy  without entropy=    -1799.09621831  energy(sigma->0) =    -1799.09653922
 
 d Force =-0.6192132E-01[-0.126E+00, 0.258E-02]  d Energy =-0.6161747E-01-0.304E-03
 d Force =-0.4238605E-01[-0.366E+00, 0.281E+00]  d Ewald  =-0.4224590E-01-0.140E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0894: real time      0.0898


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.393460    1.109279
  FORCE total and by dimension   19.213279    3.305070
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.096860  see above
  kinetic energy EKIN   =        12.778544
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.318316 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1848: real time      0.2270
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135958.06 KBytes
  max/ min on nodes  :       7005.37       4333.54

    ORTHCH:  cpu time      0.2214: real time      0.2226
     LOOP+:  cpu time      8.4827: real time      8.5850


--------------------------------------- Iteration    783(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7237: real time      2.7427
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8469: real time      2.8668

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.6016319E-01  (-0.2848098E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0930513 magnetization 

  free energy =  -0.179903666611E+04  energy without entropy=  -0.179903611555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    783(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      1.0166: real time      1.0235
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4301: real time      1.4395

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1999691E-02  (-0.2100461E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0929037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5950
  0.5950

  free energy =  -0.179903866580E+04  energy without entropy=  -0.179903811340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    783(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      1.2245: real time      1.2326
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6341: real time      1.6449

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.4993348E-03  (-0.5036698E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0928220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6712
  0.6712  0.6712

  free energy =  -0.179903916514E+04  energy without entropy=  -0.179903861243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    783(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2317: real time      0.2331
  RMM-DIIS:  cpu time      0.8590: real time      0.8649
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2189: real time      1.2276

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.2775619E-04  (-0.5718366E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0928220 magnetization 

  free energy =  -0.179903919289E+04  energy without entropy=  -0.179903864236E+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      0.5784: real time      0.5825
    FORCOR:  cpu time      0.1004: real time      0.1038
    FORHAR:  cpu time      0.0499: real time      0.0669
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.03919289 eV

  energy  without entropy=    -1799.03864236  energy(sigma->0) =    -1799.03891763
 
 d Force =-0.5797338E-01[-0.121E+00, 0.535E-02]  d Energy =-0.5766724E-01-0.306E-03
 d Force = 0.7322153E-02[-0.312E+00, 0.326E+00]  d Ewald  = 0.7461802E-02-0.140E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0833


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.722417    1.113391
  FORCE total and by dimension   19.284503    3.613302
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.039193  see above
  kinetic energy EKIN   =        12.720883
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.318310 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1843: real time      0.2130
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135959.65 KBytes
  max/ min on nodes  :       7003.30       4335.73

    ORTHCH:  cpu time      0.2233: real time      0.2247
     LOOP+:  cpu time      8.4587: real time      8.5757


--------------------------------------- Iteration    784(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7179: real time      2.7378
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8407: real time      2.8615

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5163367E-01  (-0.3309047E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0947767 magnetization 

  free energy =  -0.179898753147E+04  energy without entropy=  -0.179898706282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    784(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0643
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2315: real time      0.2331
  RMM-DIIS:  cpu time      1.0454: real time      1.0521
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4566: real time      1.4697

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2030159E-02  (-0.2176995E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0948193 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6143
  0.6143

  free energy =  -0.179898956163E+04  energy without entropy=  -0.179898909084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    784(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2290: real time      0.2306
  RMM-DIIS:  cpu time      1.2528: real time      1.2607
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6616: real time      1.6722

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.5046568E-03  (-0.5089675E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0948695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7433
  0.7433  0.7433

  free energy =  -0.179899006629E+04  energy without entropy=  -0.179898959471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    784(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2284: real time      0.2297
  RMM-DIIS:  cpu time      0.8829: real time      0.8888
    ORTHCH:  cpu time      0.0557: real time      0.0559
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2388: real time      1.2468

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) :-0.2377606E-04  (-0.6548446E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0948695 magnetization 

  free energy =  -0.179899009006E+04  energy without entropy=  -0.179898961727E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5795: real time      0.5827
    FORCOR:  cpu time      0.1011: real time      0.1014
    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  =     -1798.99009006 eV

  energy  without entropy=    -1798.98961727  energy(sigma->0) =    -1798.98985367
 
 d Force =-0.4941145E-01[-0.112E+00, 0.130E-01]  d Energy =-0.4910283E-01-0.309E-03
 d Force = 0.9015580E-01[-0.226E+00, 0.406E+00]  d Ewald  = 0.9029799E-01-0.142E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0749: 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     3.923020    1.115546
  FORCE total and by dimension   19.321821    3.791312
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.990090  see above
  kinetic energy EKIN   =        12.671698
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.318392 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1905: real time      0.1982
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135963.63 KBytes
  max/ min on nodes  :       6999.75       4336.36

    ORTHCH:  cpu time      0.2218: real time      0.2231
     LOOP+:  cpu time      8.5324: real time      8.6032


--------------------------------------- Iteration    785(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7734: real time      2.7918
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8977: real time      2.9168

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.3965168E-01  (-0.2896516E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0970692 magnetization 

  free energy =  -0.179895041461E+04  energy without entropy=  -0.179895000659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    785(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1119: real time      0.1126
    SETDIJ:  cpu time      0.0262: real time      0.0263
    EDDIAG:  cpu time      0.2394: real time      0.2407
  RMM-DIIS:  cpu time      1.0192: real time      1.0264
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5062: real time      1.5161

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1793132E-02  (-0.1927021E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0967096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6212
  0.6212

  free energy =  -0.179895220774E+04  energy without entropy=  -0.179895179854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    785(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2303: real time      0.2319
  RMM-DIIS:  cpu time      1.2512: real time      1.2602
    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      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6631: real time      1.6747

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4428451E-03  (-0.4464156E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0965294 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7492
  0.7492  0.7492

  free energy =  -0.179895265059E+04  energy without entropy=  -0.179895224201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    785(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2309: real time      0.2322
  RMM-DIIS:  cpu time      0.8575: real time      0.8632
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2158: real time      1.2237

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.2158750E-04  (-0.5643165E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0965294 magnetization 

  free energy =  -0.179895267217E+04  energy without entropy=  -0.179895226660E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0502
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.6700: real time      0.6734
    FORCOR:  cpu time      0.1020: real time      0.1059
    FORHAR:  cpu time      0.0506: real time      0.0507
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.95267217 eV

  energy  without entropy=    -1798.95226660  energy(sigma->0) =    -1798.95246939
 
 d Force =-0.3769661E-01[-0.997E-01, 0.243E-01]  d Energy =-0.3741789E-01-0.279E-03
 d Force = 0.1980810E+00[-0.116E+00, 0.512E+00]  d Ewald  = 0.1982369E+00-0.156E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: 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     3.985008    1.115058
  FORCE total and by dimension   19.313377    3.827649
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.952672  see above
  kinetic energy EKIN   =        12.634114
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.318558 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1849: real time      0.2125
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135962.65 KBytes
  max/ min on nodes  :       6999.31       4334.36

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time      8.7068: real time      8.8035


--------------------------------------- Iteration    786(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8245: real time      2.8459
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0504: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9489: real time      2.9713

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.2671388E-01  (-0.2685848E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0977673 magnetization 

  free energy =  -0.179892593670E+04  energy without entropy=  -0.179892559326E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    786(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2878: real time      0.2893
  RMM-DIIS:  cpu time      1.0333: real time      1.0399
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5008: real time      1.5099

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1895195E-02  (-0.2019358E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0980116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6479
  0.6479

  free energy =  -0.179892783190E+04  energy without entropy=  -0.179892748307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    786(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2263: real time      0.2277
  RMM-DIIS:  cpu time      1.2143: real time      1.2231
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6200: real time      1.6316

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4858386E-03  (-0.4860505E-03)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0981953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7065
  0.7065  0.7065

  free energy =  -0.179892831774E+04  energy without entropy=  -0.179892796975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    786(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      0.8511: real time      0.8573
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2060: real time      1.2144

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.2594818E-04  (-0.5630605E-04)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0981953 magnetization 

  free energy =  -0.179892834368E+04  energy without entropy=  -0.179892799678E+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      0.5776: real time      0.5809
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1798.92834368 eV

  energy  without entropy=    -1798.92799678  energy(sigma->0) =    -1798.92817023
 
 d Force =-0.2461708E-01[-0.865E-01, 0.373E-01]  d Energy =-0.2432849E-01-0.289E-03
 d Force = 0.3211937E+00[ 0.676E-02, 0.636E+00]  d Ewald  = 0.3213585E+00-0.165E-03


--------------------------------------------------------------------------------------------------------


    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     3.906174    1.111812
  FORCE total and by dimension   19.257155    3.718113
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.928344  see above
  kinetic energy EKIN   =        12.609482
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.318862 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1931: real time      0.1997
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135983.81 KBytes
  max/ min on nodes  :       6999.65       4334.33

    ORTHCH:  cpu time      0.2236: real time      0.2248
     LOOP+:  cpu time      8.6127: real time      8.6818


--------------------------------------- Iteration    787(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7058: real time      2.7262
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8306: real time      2.8518

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1424692E-01  (-0.3175916E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0994879 magnetization 

  free energy =  -0.179891407082E+04  energy without entropy=  -0.179891377795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    787(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0854: real time      0.0859
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2255: real time      0.2269
  RMM-DIIS:  cpu time      1.0154: real time      1.0228
    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      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4462: real time      1.4560

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1900490E-02  (-0.1997543E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0994710 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6776
  0.6776

  free energy =  -0.179891597131E+04  energy without entropy=  -0.179891568024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    787(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2269: real time      0.2288
  RMM-DIIS:  cpu time      1.2138: real time      1.2226
    ORTHCH:  cpu time      0.0609: real time      0.0612
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6254: real time      1.6372

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4588838E-03  (-0.4552563E-03)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0994428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6992
  0.6992  0.6992

  free energy =  -0.179891643019E+04  energy without entropy=  -0.179891614012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    787(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      0.8610: real time      0.8680
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2164: real time      1.2256

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.3355694E-04  (-0.5499935E-04)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0994428 magnetization 

  free energy =  -0.179891646375E+04  energy without entropy=  -0.179891617497E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0670: real time      0.0673
    FORLOC:  cpu time      0.0490: real time      0.0492
    FORNL :  cpu time      0.6231: real time      0.6267
    FORCOR:  cpu time      0.1004: real time      0.1008
    FORHAR:  cpu time      0.0492: real time      0.0494
    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  =     -1798.91646375 eV

  energy  without entropy=    -1798.91617497  energy(sigma->0) =    -1798.91631936
 
 d Force =-0.1218533E-01[-0.747E-01, 0.503E-01]  d Energy =-0.1187994E-01-0.305E-03
 d Force = 0.4483211E+00[ 0.132E+00, 0.765E+00]  d Ewald  = 0.4484931E+00-0.172E-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     3.696149    1.106138
  FORCE total and by dimension   19.158864    3.469746
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.916464  see above
  kinetic energy EKIN   =        12.597165
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.319299 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1932: real time      0.1993
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135979.78 KBytes
  max/ min on nodes  :       6999.58       4332.58

    ORTHCH:  cpu time      0.2218: real time      0.2232
     LOOP+:  cpu time      8.5280: real time      8.6168


--------------------------------------- Iteration    788(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0692
    SETDIJ:  cpu time      0.0128: real time      0.0128
     EDDAV:  cpu time      2.8117: real time      2.8307
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9467: real time      2.9666

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.4441284E-02  (-0.2860967E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1002310 magnetization 

  free energy =  -0.179891198891E+04  energy without entropy=  -0.179891175670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    788(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      1.0162: real time      1.0230
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4265: real time      1.4358

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1890177E-02  (-0.1990149E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1004975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6697
  0.6697

  free energy =  -0.179891387908E+04  energy without entropy=  -0.179891364488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    788(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2257: real time      0.2292
  RMM-DIIS:  cpu time      1.2141: real time      1.2226
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6181: real time      1.6311

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.5011450E-03  (-0.5035012E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1006694 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6317
  0.6317  0.6317

  free energy =  -0.179891438023E+04  energy without entropy=  -0.179891414615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    788(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2255: real time      0.2271
  RMM-DIIS:  cpu time      0.9771: real time      0.9845
    ORTHCH:  cpu time      0.0575: real time      0.0577
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3312: real time      1.3409

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.3237026E-04  (-0.5372459E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1006694 magnetization 

  free energy =  -0.179891441260E+04  energy without entropy=  -0.179891417892E+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      0.5769: real time      0.5809
    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  =     -1798.91441260 eV

  energy  without entropy=    -1798.91417892  energy(sigma->0) =    -1798.91429576
 
 d Force =-0.2374289E-02[-0.659E-01, 0.611E-01]  d Energy =-0.2051149E-02-0.323E-03
 d Force = 0.5688557E+00[ 0.248E+00, 0.890E+00]  d Ewald  = 0.5690255E+00-0.170E-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     3.376974    1.098845
  FORCE total and by dimension   19.032560    3.099894
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.914413  see above
  kinetic energy EKIN   =        12.594569
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.319844 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1922: real time      0.1986
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135961.76 KBytes
  max/ min on nodes  :       6998.36       4329.84

    ORTHCH:  cpu time      0.2231: real time      0.2243
     LOOP+:  cpu time      8.6584: real time      8.7276


--------------------------------------- Iteration    789(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time      2.7838: real time      2.8025
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.9097: real time      2.9292

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1415650E-02  (-0.3304895E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1011377 magnetization 

  free energy =  -0.179891579588E+04  energy without entropy=  -0.179891561114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    789(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0620
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.0155: real time      1.0224
    ORTHCH:  cpu time      0.0547: real time      0.0549
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4257: real time      1.4358

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1881465E-02  (-0.1974553E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1014063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6327
  0.6327

  free energy =  -0.179891767734E+04  energy without entropy=  -0.179891749350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    789(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2277: real time      0.2293
  RMM-DIIS:  cpu time      1.2208: real time      1.2292
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0691: real time      0.0694
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.6487: real time      1.6598

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4522930E-03  (-0.4555143E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1015154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6487
  0.6487  0.6487

  free energy =  -0.179891812964E+04  energy without entropy=  -0.179891794585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    789(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0828: real time      0.0833
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2408: real time      0.2423
  RMM-DIIS:  cpu time      0.8633: real time      0.8693
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2707: real time      1.2791

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.2833693E-04  (-0.5316023E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1015154 magnetization 

  free energy =  -0.179891815797E+04  energy without entropy=  -0.179891797446E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0498
    FORLOC:  cpu time      0.0574: real time      0.0576
    FORNL :  cpu time      0.5783: real time      0.5814
    FORCOR:  cpu time      0.1010: 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  =     -1798.91815797 eV

  energy  without entropy=    -1798.91797446  energy(sigma->0) =    -1798.91806622
 
 d Force = 0.3399273E-02[-0.614E-01, 0.682E-01]  d Energy = 0.3745375E-02-0.346E-03
 d Force = 0.6737239E+00[ 0.347E+00, 0.100E+01]  d Ewald  = 0.6738930E+00-0.169E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0782: 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     3.140994    1.091008
  FORCE total and by dimension   18.896810    2.683591
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.918158  see above
  kinetic energy EKIN   =        12.597698
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.320460 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.1861: real time      0.2105
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135956.53 KBytes
  max/ min on nodes  :       6996.27       4329.94

    ORTHCH:  cpu time      0.2238: real time      0.2250
     LOOP+:  cpu time      8.6069: real time      8.6922


--------------------------------------- Iteration    790(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time      2.7371: real time      2.7564
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8631: real time      2.8832

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2551686E-02  (-0.2643025E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1016115 magnetization 

  free energy =  -0.179892068132E+04  energy without entropy=  -0.179892054121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    790(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2293: real time      0.2309
  RMM-DIIS:  cpu time      1.0190: real time      1.0259
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4282: real time      1.4377

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1785380E-02  (-0.1918170E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1021547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6090
  0.6090

  free energy =  -0.179892246670E+04  energy without entropy=  -0.179892232556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    790(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2268: real time      0.2302
  RMM-DIIS:  cpu time      1.2104: real time      1.2185
    ORTHCH:  cpu time      0.0559: 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      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6181: real time      1.6307

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4100527E-03  (-0.4159449E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1025275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7190
  0.7190  0.7190

  free energy =  -0.179892287676E+04  energy without entropy=  -0.179892273555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    790(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2282: real time      0.2298
  RMM-DIIS:  cpu time      0.8712: real time      0.8768
    ORTHCH:  cpu time      0.0560: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2275: real time      1.2357

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.1568407E-04  (-0.5417580E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1025275 magnetization 

  free energy =  -0.179892289244E+04  energy without entropy=  -0.179892275163E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0503
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5780: real time      0.5813
    FORCOR:  cpu time      0.1012: 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  =     -1798.92289244 eV

  energy  without entropy=    -1798.92275163  energy(sigma->0) =    -1798.92282204
 
 d Force = 0.4441466E-02[-0.616E-01, 0.705E-01]  d Energy = 0.4734465E-02-0.293E-03
 d Force = 0.7563373E+00[ 0.424E+00, 0.109E+01]  d Ewald  = 0.7564856E+00-0.148E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.993731    1.084016
  FORCE total and by dimension   18.775701    2.523183
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.922892  see above
  kinetic energy EKIN   =        12.601866
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.321026 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   327.683
 mean temperature <T/S>/<1/S>  :   327.683

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1953: real time      0.2082
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135957.71 KBytes
  max/ min on nodes  :       6995.04       4330.35

    ORTHCH:  cpu time      0.2223: real time      0.2236
     LOOP+:  cpu time      8.4755: real time      8.5500


--------------------------------------- Iteration    791(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7211: real time      2.7406
       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      2.8444: real time      2.8648

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1078703E-02  (-0.2768650E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1029855 magnetization 

  free energy =  -0.179892179805E+04  energy without entropy=  -0.179892169207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    791(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0649
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2287: real time      0.2304
  RMM-DIIS:  cpu time      1.0596: real time      1.0669
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0595: real time      0.0597
    MIXING:  cpu time      0.0058: real time      0.0059
    --------------------------------------------
      LOOP:  cpu time      1.4823: real time      1.4965

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1791174E-02  (-0.1939437E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1032173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6110
  0.6110

  free energy =  -0.179892358923E+04  energy without entropy=  -0.179892348411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    791(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2264: real time      0.2278
  RMM-DIIS:  cpu time      1.2130: real time      1.2218
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6207: real time      1.6319

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4137548E-03  (-0.4194655E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1033817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7597
  0.7597  0.7597

  free energy =  -0.179892400298E+04  energy without entropy=  -0.179892389775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    791(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2268: real time      0.2284
  RMM-DIIS:  cpu time      0.8665: real time      0.8731
    ORTHCH:  cpu time      0.0586: real time      0.0589
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2233: real time      1.2322

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.1336925E-04  (-0.5585811E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1033817 magnetization 

  free energy =  -0.179892401635E+04  energy without entropy=  -0.179892391162E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0501
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5786: real time      0.5821
    FORCOR:  cpu time      0.1007: real time      0.1013
    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  =     -1798.92401635 eV

  energy  without entropy=    -1798.92391162  energy(sigma->0) =    -1798.92396399
 
 d Force = 0.7674106E-03[-0.665E-01, 0.681E-01]  d Energy = 0.1123910E-02-0.356E-03
 d Force = 0.8129884E+00[ 0.475E+00, 0.115E+01]  d Ewald  = 0.8131120E+00-0.124E-03


--------------------------------------------------------------------------------------------------------


    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     2.793342    1.078707
  FORCE total and by dimension   18.683758    2.571502
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.924016  see above
  kinetic energy EKIN   =        12.602395
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.321621 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.1909: real time      0.1985
    FEWALD:  cpu time      0.0066: real time      0.0197

 real space projection operators:
  total allocation   :     135952.68 KBytes
  max/ min on nodes  :       6994.27       4329.04

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.5063: real time      8.5935


--------------------------------------- Iteration    792(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8631: real time      2.9134
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9879: real time      3.0391

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.9118975E-02  (-0.2199756E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1031198 magnetization 

  free energy =  -0.179891488401E+04  energy without entropy=  -0.179891480807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    792(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0819: real time      0.0825
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2276: real time      0.2301
  RMM-DIIS:  cpu time      1.0156: real time      1.0224
    ORTHCH:  cpu time      0.0940: real time      0.0948
       DOS:  cpu time      0.0081: real time      0.0082
    CHARGE:  cpu time      0.0565: real time      0.0574
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4967: real time      1.5084

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1901704E-02  (-0.2053414E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1038982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6156
  0.6156

  free energy =  -0.179891678571E+04  energy without entropy=  -0.179891670943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    792(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2965: real time      0.2982
  RMM-DIIS:  cpu time      1.2210: real time      1.2320
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6962: real time      1.7110

 eigenvalue-minimisations  :  1818
 total energy-change (2. order) :-0.5213698E-03  (-0.5290487E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1044244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7325
  0.7325  0.7325

  free energy =  -0.179891730708E+04  energy without entropy=  -0.179891723050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    792(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2270: real time      0.2287
  RMM-DIIS:  cpu time      0.8992: real time      0.9058
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2550: real time      1.2640

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.1312728E-04  (-0.5782247E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1044244 magnetization 

  free energy =  -0.179891732021E+04  energy without entropy=  -0.179891724362E+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      0.5779: real time      0.5811
    FORCOR:  cpu time      0.1006: real time      0.1009
    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  =     -1798.91732021 eV

  energy  without entropy=    -1798.91724362  energy(sigma->0) =    -1798.91728191
 
 d Force =-0.7003783E-02[-0.753E-01, 0.613E-01]  d Energy =-0.6696143E-02-0.308E-03
 d Force = 0.8432993E+00[ 0.500E+00, 0.119E+01]  d Ewald  = 0.8433971E+00-0.978E-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     2.893209    1.076156
  FORCE total and by dimension   18.639573    2.641870
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.917320  see above
  kinetic energy EKIN   =        12.595218
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.322102 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.1860: real time      0.2310
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135956.71 KBytes
  max/ min on nodes  :       6993.30       4329.84

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.7662: real time      8.9066


--------------------------------------- Iteration    793(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.9133: real time      2.9325
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0374: real time      3.0574

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1970245E-01  (-0.2753309E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1050018 magnetization 

  free energy =  -0.179889760463E+04  energy without entropy=  -0.179889754910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    793(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      1.0156: real time      1.0230
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4235: real time      1.4334

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1913836E-02  (-0.2039900E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1052054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6625
  0.6625

  free energy =  -0.179889951846E+04  energy without entropy=  -0.179889946398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    793(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2261: real time      0.2277
  RMM-DIIS:  cpu time      1.2136: real time      1.2219
    ORTHCH:  cpu time      0.0567: real time      0.0570
       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      1.6204: real time      1.6313

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4910148E-03  (-0.4930243E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1052583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7126
  0.7126  0.7126

  free energy =  -0.179890000948E+04  energy without entropy=  -0.179889995487E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    793(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2262: real time      0.2275
  RMM-DIIS:  cpu time      0.8692: real time      0.8754
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2238: real time      1.2320

 eigenvalue-minimisations  :  1241
 total energy-change (2. order) :-0.2471145E-04  (-0.5661462E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1052583 magnetization 

  free energy =  -0.179890003419E+04  energy without entropy=  -0.179889997938E+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      0.5790: real time      0.5822
    FORCOR:  cpu time      0.1002: real time      0.1005
    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  =     -1798.90003419 eV

  energy  without entropy=    -1798.89997938  energy(sigma->0) =    -1798.90000678
 
 d Force =-0.1764996E-01[-0.864E-01, 0.511E-01]  d Energy =-0.1728602E-01-0.364E-03
 d Force = 0.8492114E+00[ 0.502E+00, 0.120E+01]  d Ewald  = 0.8492917E+00-0.803E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0716: 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     3.108567    1.076412
  FORCE total and by dimension   18.644000    2.689303
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.900034  see above
  kinetic energy EKIN   =        12.577471
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.322563 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1906: real time      0.2051
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135965.02 KBytes
  max/ min on nodes  :       6995.39       4327.95

    ORTHCH:  cpu time      0.2247: real time      0.2259
     LOOP+:  cpu time      8.6373: real time      8.7284


--------------------------------------- Iteration    794(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7195: real time      2.7381
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8439: real time      2.8633

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.3139288E-01  (-0.2266323E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1057527 magnetization 

  free energy =  -0.179886861659E+04  energy without entropy=  -0.179886857771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    794(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0841: real time      0.0846
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2251: real time      0.2266
  RMM-DIIS:  cpu time      1.0199: real time      1.0267
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4494: real time      1.4588

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1667554E-02  (-0.1770372E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1062571 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6645
  0.6645

  free energy =  -0.179887028415E+04  energy without entropy=  -0.179887024515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    794(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      1.2096: real time      1.2209
    ORTHCH:  cpu time      0.0567: real time      0.0570
       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      1.6168: real time      1.6306

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4004675E-03  (-0.4082299E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1065462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6229
  0.6229  0.6229

  free energy =  -0.179887068461E+04  energy without entropy=  -0.179887064548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    794(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2270: real time      0.2285
  RMM-DIIS:  cpu time      0.8834: real time      0.8892
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2394: real time      1.2476

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.2437396E-04  (-0.4808175E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1065462 magnetization 

  free energy =  -0.179887070899E+04  energy without entropy=  -0.179887066978E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0490: real time      0.0492
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5886: real time      0.5918
    FORCOR:  cpu time      0.1188: real time      0.1192
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.87070899 eV

  energy  without entropy=    -1798.87066978  energy(sigma->0) =    -1798.87068938
 
 d Force =-0.2969985E-01[-0.986E-01, 0.392E-01]  d Energy =-0.2932520E-01-0.375E-03
 d Force = 0.8348941E+00[ 0.486E+00, 0.118E+01]  d Ewald  = 0.8349554E+00-0.613E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: 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     3.304627    1.079771
  FORCE total and by dimension   18.702186    2.707494
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.870709  see above
  kinetic energy EKIN   =        12.547759
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.322950 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.2068: real time      0.2135
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135973.59 KBytes
  max/ min on nodes  :       6994.23       4328.53

    ORTHCH:  cpu time      0.2213: real time      0.2226
     LOOP+:  cpu time      8.5276: real time      8.5964


--------------------------------------- Iteration    795(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7213: real time      2.7400
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8442: real time      2.8637

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.4322304E-01  (-0.1932586E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1074689 magnetization 

  free energy =  -0.179882746157E+04  energy without entropy=  -0.179882743328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    795(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.0147: real time      1.0217
    ORTHCH:  cpu time      0.0564: real time      0.0567
       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      1.4236: real time      1.4332

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1532929E-02  (-0.1642165E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1075271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6384
  0.6384

  free energy =  -0.179882899450E+04  energy without entropy=  -0.179882896679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    795(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2265: real time      0.2279
  RMM-DIIS:  cpu time      1.2107: real time      1.2190
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6157: real time      1.6264

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.3660811E-03  (-0.3776441E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1075091 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6180
  0.6180  0.6180

  free energy =  -0.179882936058E+04  energy without entropy=  -0.179882933264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    795(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0872: real time      0.0878
    SETDIJ:  cpu time      0.0135: real time      0.0136
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      0.8352: real time      0.8419
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2216: real time      1.2307

 eigenvalue-minimisations  :  1182
 total energy-change (2. order) :-0.1565677E-04  (-0.4256131E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1075091 magnetization 

  free energy =  -0.179882937624E+04  energy without entropy=  -0.179882934814E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0496
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5786: real time      0.5824
    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  =     -1798.82937624 eV

  energy  without entropy=    -1798.82934814  energy(sigma->0) =    -1798.82936219
 
 d Force =-0.4166760E-01[-0.110E+00, 0.269E-01]  d Energy =-0.4133275E-01-0.335E-03
 d Force = 0.8056864E+00[ 0.456E+00, 0.116E+01]  d Ewald  = 0.8057252E+00-0.388E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.1012


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.478988    1.085973
  FORCE total and by dimension   18.809596    2.701644
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.829376  see above
  kinetic energy EKIN   =        12.506159
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.323217 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1836: real time      0.2237
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135967.55 KBytes
  max/ min on nodes  :       6991.85       4328.84

    ORTHCH:  cpu time      0.2218: real time      0.2231
     LOOP+:  cpu time      8.4336: real time      8.5620


--------------------------------------- Iteration    796(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8689: real time      2.8880
       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      2.9931: real time      3.0130

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.5378369E-01  (-0.1849186E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1079429 magnetization 

  free energy =  -0.179877557689E+04  energy without entropy=  -0.179877555628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    796(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0610
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2275: real time      0.2288
  RMM-DIIS:  cpu time      1.0161: real time      1.0228
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4241: real time      1.4343

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1522741E-02  (-0.1699428E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1085653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6320
  0.6320

  free energy =  -0.179877709964E+04  energy without entropy=  -0.179877707907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    796(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2265: real time      0.2279
  RMM-DIIS:  cpu time      1.2446: real time      1.2528
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6509: real time      1.6614

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3699141E-03  (-0.3877324E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1089668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7097
  0.7097  0.7097

  free energy =  -0.179877746955E+04  energy without entropy=  -0.179877744882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    796(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2268: real time      0.2281
  RMM-DIIS:  cpu time      0.8919: real time      0.8973
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2484: real time      1.2560

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) : 0.1652457E-05  (-0.4657157E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1089668 magnetization 

  free energy =  -0.179877746790E+04  energy without entropy=  -0.179877744704E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0491: real time      0.0494
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5809: real time      0.5840
    FORCOR:  cpu time      0.1007: real time      0.1010
    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  =     -1798.77746790 eV

  energy  without entropy=    -1798.77744704  energy(sigma->0) =    -1798.77745747
 
 d Force =-0.5223742E-01[-0.120E+00, 0.158E-01]  d Energy =-0.5190834E-01-0.329E-03
 d Force = 0.7680025E+00[ 0.420E+00, 0.112E+01]  d Ewald  = 0.7680263E+00-0.238E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: 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     3.621253    1.094403
  FORCE total and by dimension   18.955620    2.688137
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.777468  see above
  kinetic energy EKIN   =        12.454058
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.323410 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1931: real time      0.2009
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135969.62 KBytes
  max/ min on nodes  :       6991.09       4328.61

    ORTHCH:  cpu time      0.2245: real time      0.2257
     LOOP+:  cpu time      8.6572: real time      8.7228


--------------------------------------- Iteration    797(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7394: real time      2.7580
       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      2.8631: real time      2.8826

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.6226733E-01  (-0.2015310E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1100292 magnetization 

  free energy =  -0.179871520222E+04  energy without entropy=  -0.179871518611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    797(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2289: real time      0.2302
  RMM-DIIS:  cpu time      1.0157: real time      1.0221
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4247: real time      1.4334

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1738256E-02  (-0.1947788E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1100953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6486
  0.6486

  free energy =  -0.179871694048E+04  energy without entropy=  -0.179871692467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    797(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2250: real time      0.2265
  RMM-DIIS:  cpu time      1.2128: real time      1.2212
    ORTHCH:  cpu time      0.0572: real time      0.0576
       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      1.6182: real time      1.6292

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4808329E-03  (-0.4960213E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1100978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7547
  0.7547  0.7547

  free energy =  -0.179871742131E+04  energy without entropy=  -0.179871740536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    797(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2259: real time      0.2272
  RMM-DIIS:  cpu time      0.8978: real time      0.9040
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2520: real time      1.2604

 eigenvalue-minimisations  :  1276
 total energy-change (2. order) :-0.3423731E-05  (-0.5553187E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1100978 magnetization 

  free energy =  -0.179871742474E+04  energy without entropy=  -0.179871740866E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0385: real time      0.0385
    FORNL :  cpu time      0.5813: real time      0.5844
    FORCOR:  cpu time      0.0993: real time      0.1038
    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  =     -1798.71742474 eV

  energy  without entropy=    -1798.71740866  energy(sigma->0) =    -1798.71741670
 
 d Force =-0.6033434E-01[-0.128E+00, 0.689E-02]  d Energy =-0.6004316E-01-0.291E-03
 d Force = 0.7284303E+00[ 0.385E+00, 0.107E+01]  d Ewald  = 0.7284274E+00 0.289E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: 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     3.736921    1.104506
  FORCE total and by dimension   19.130602    2.713333
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.717425  see above
  kinetic energy EKIN   =        12.393912
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.323513 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1835: real time      0.2122
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135968.20 KBytes
  max/ min on nodes  :       6989.63       4328.48

    ORTHCH:  cpu time      0.2235: real time      0.2247
     LOOP+:  cpu time      8.4892: real time      8.5873


--------------------------------------- Iteration    798(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8897: real time      2.9094
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0121: real time      3.0326

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.6692461E-01  (-0.2776566E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1106201 magnetization 

  free energy =  -0.179865049670E+04  energy without entropy=  -0.179865048375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    798(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0651
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.0614: real time      1.0679
    ORTHCH:  cpu time      0.0558: 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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4732: real time      1.4876

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1766364E-02  (-0.1985760E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1111858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6704
  0.6704

  free energy =  -0.179865226306E+04  energy without entropy=  -0.179865225003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    798(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      1.2187: real time      1.2268
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6248: real time      1.6353

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4719326E-03  (-0.4819870E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1115560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7667
  0.7667  0.7667

  free energy =  -0.179865273500E+04  energy without entropy=  -0.179865272190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    798(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      0.8783: real time      0.8842
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2355: real time      1.2437

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.2164357E-05  (-0.5587828E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1115560 magnetization 

  free energy =  -0.179865273716E+04  energy without entropy=  -0.179865272398E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0496
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5787: real time      0.5820
    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  =     -1798.65273716 eV

  energy  without entropy=    -1798.65272398  energy(sigma->0) =    -1798.65273057
 
 d Force =-0.6495775E-01[-0.131E+00, 0.110E-02]  d Energy =-0.6468758E-01-0.270E-03
 d Force = 0.6933486E+00[ 0.355E+00, 0.103E+01]  d Ewald  = 0.6933372E+00 0.114E-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     3.809613    1.115472
  FORCE total and by dimension   19.320540    2.859605
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.652737  see above
  kinetic energy EKIN   =        12.329176
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.323561 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1928: real time      0.1997
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135974.96 KBytes
  max/ min on nodes  :       6988.68       4328.51

    ORTHCH:  cpu time      0.2229: real time      0.2241
     LOOP+:  cpu time      8.6812: real time      8.7521


--------------------------------------- Iteration    799(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.8985: real time      2.9186
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0228: real time      3.0437

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.6765367E-01  (-0.3357092E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1127537 magnetization 

  free energy =  -0.179858508132E+04  energy without entropy=  -0.179858506975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    799(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0868: real time      0.0872
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2228: real time      0.2241
  RMM-DIIS:  cpu time      1.0500: real time      1.0575
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4787: real time      1.4887

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1773654E-02  (-0.1941012E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1126454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6799
  0.6799

  free energy =  -0.179858685498E+04  energy without entropy=  -0.179858684358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    799(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      1.2156: real time      1.2248
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0552: real time      0.0554
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      1.6300: real time      1.6417

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4422809E-03  (-0.4453364E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1124872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7255
  0.7255  0.7255

  free energy =  -0.179858729726E+04  energy without entropy=  -0.179858728584E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    799(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0772
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      0.8612: real time      0.8670
    ORTHCH:  cpu time      0.0582: real time      0.0584
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2379: real time      1.2461

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.1790407E-04  (-0.5302192E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1124872 magnetization 

  free energy =  -0.179858731516E+04  energy without entropy=  -0.179858730369E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0501
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5781: real time      0.5867
    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  =     -1798.58731516 eV

  energy  without entropy=    -1798.58730369  energy(sigma->0) =    -1798.58730942
 
 d Force =-0.6566188E-01[-0.131E+00,-0.574E-03]  d Energy =-0.6542200E-01-0.240E-03
 d Force = 0.6683960E+00[ 0.338E+00, 0.999E+00]  d Ewald  = 0.6683541E+00 0.419E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0842


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.850146    1.126990
  FORCE total and by dimension   19.520039    2.983912
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.587315  see above
  kinetic energy EKIN   =        12.263761
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.323554 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1849: real time      0.2124
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135978.05 KBytes
  max/ min on nodes  :       6988.59       4327.77

    ORTHCH:  cpu time      0.2219: real time      0.2231
     LOOP+:  cpu time      8.6972: real time      8.7997


--------------------------------------- Iteration    800(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8792: real time      2.8988
       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      3.0014: real time      3.0218

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.6387715E-01  (-0.2689712E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1131120 magnetization 

  free energy =  -0.179852342011E+04  energy without entropy=  -0.179852340948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    800(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.0162: real time      1.0239
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4249: real time      1.4352

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1593119E-02  (-0.1755795E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1135030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6690
  0.6690

  free energy =  -0.179852501323E+04  energy without entropy=  -0.179852500255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    800(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2275: real time      0.2288
  RMM-DIIS:  cpu time      1.2119: real time      1.2198
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6195: real time      1.6298

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3957848E-03  (-0.4016585E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1137706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7080
  0.7080  0.7080

  free energy =  -0.179852540902E+04  energy without entropy=  -0.179852539825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    800(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2266: real time      0.2281
  RMM-DIIS:  cpu time      0.8599: real time      0.8656
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2146: real time      1.2226

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.1461608E-04  (-0.4879463E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1137706 magnetization 

  free energy =  -0.179852542363E+04  energy without entropy=  -0.179852541280E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0500
    FORLOC:  cpu time      0.0389: real time      0.0390
    FORNL :  cpu time      0.5788: real time      0.5820
    FORCOR:  cpu time      0.1006: real time      0.1009
    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  =     -1798.52542363 eV

  energy  without entropy=    -1798.52541280  energy(sigma->0) =    -1798.52541822
 
 d Force =-0.6215013E-01[-0.126E+00, 0.167E-02]  d Energy =-0.6189153E-01-0.259E-03
 d Force = 0.6585105E+00[ 0.336E+00, 0.981E+00]  d Ewald  = 0.6584482E+00 0.623E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.853766    1.138347
  FORCE total and by dimension   19.716741    3.059858
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.525424  see above
  kinetic energy EKIN   =        12.201862
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.323562 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   322.057
 mean temperature <T/S>/<1/S>  :   322.057

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1953: real time      0.2096
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135974.60 KBytes
  max/ min on nodes  :       6988.66       4328.94

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.6006: real time      8.6737


--------------------------------------- Iteration    801(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7148: real time      2.7328
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0511
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8386: real time      2.8576

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5609394E-01  (-0.2232539E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1142243 magnetization 

  free energy =  -0.179846931508E+04  energy without entropy=  -0.179846930398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    801(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0840: real time      0.0844
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2251: real time      0.2266
  RMM-DIIS:  cpu time      1.0170: real time      1.0236
    ORTHCH:  cpu time      0.0554: real time      0.0557
       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      1.4448: real time      1.4538

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1755592E-02  (-0.1917209E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1142942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6721
  0.6721

  free energy =  -0.179847107067E+04  energy without entropy=  -0.179847105964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    801(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2277: real time      0.2290
  RMM-DIIS:  cpu time      1.2214: real time      1.2301
    ORTHCH:  cpu time      0.0784: real time      0.0796
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6510: real time      1.6630

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.5043434E-03  (-0.5100722E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1143389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7220
  0.7220  0.7220

  free energy =  -0.179847157502E+04  energy without entropy=  -0.179847156391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    801(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2267: real time      0.2281
  RMM-DIIS:  cpu time      0.8619: real time      0.8680
    ORTHCH:  cpu time      0.0903: real time      0.0907
       DOS:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      1.2534: real time      1.2618

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) :-0.1930101E-04  (-0.5277217E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1143389 magnetization 

  free energy =  -0.179847159432E+04  energy without entropy=  -0.179847158319E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0597: real time      0.0601
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      1.1436: real time      1.1493
    FORCOR:  cpu time      0.1025: real time      0.1028
    FORHAR:  cpu time      0.0512: 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  =     -1798.47159432 eV

  energy  without entropy=    -1798.47158319  energy(sigma->0) =    -1798.47158875
 
 d Force =-0.5416655E-01[-0.117E+00, 0.846E-02]  d Energy =-0.5382931E-01-0.337E-03
 d Force = 0.6670896E+00[ 0.354E+00, 0.980E+00]  d Ewald  = 0.6669972E+00 0.924E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0786


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.826092    1.148844
  FORCE total and by dimension   19.898557    3.082466
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.471594  see above
  kinetic energy EKIN   =        12.147929
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.323666 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1972: real time      0.2063
    FEWALD:  cpu time      0.0102: real time      0.0102

 real space projection operators:
  total allocation   :     135962.34 KBytes
  max/ min on nodes  :       6987.47       4327.11

    ORTHCH:  cpu time      0.2216: real time      0.2228
     LOOP+:  cpu time      9.1094: real time      9.2020


--------------------------------------- Iteration    802(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.6613: real time      2.6790
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.7869: real time      2.8055

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.4385575E-01  (-0.2778310E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1142120 magnetization 

  free energy =  -0.179842771926E+04  energy without entropy=  -0.179842770688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    802(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      1.0193: real time      1.0261
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4272: real time      1.4367

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1787153E-02  (-0.1941031E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1146826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6813
  0.6813

  free energy =  -0.179842950641E+04  energy without entropy=  -0.179842949396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    802(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2282: real time      0.2301
  RMM-DIIS:  cpu time      1.2517: real time      1.2622
    ORTHCH:  cpu time      0.0585: real time      0.0589
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0494: real time      0.0498
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6609: real time      1.6745

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4705901E-03  (-0.4747572E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1150231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7442
  0.7442  0.7442

  free energy =  -0.179842997700E+04  energy without entropy=  -0.179842996449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    802(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2255: real time      0.2271
  RMM-DIIS:  cpu time      0.8746: real time      0.8811
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2267: real time      1.2356

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.2133447E-04  (-0.5712676E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1150231 magnetization 

  free energy =  -0.179842999834E+04  energy without entropy=  -0.179842998578E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0500
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5781: real time      0.5815
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1798.42999834 eV

  energy  without entropy=    -1798.42998578  energy(sigma->0) =    -1798.42999206
 
 d Force =-0.4186231E-01[-0.103E+00, 0.195E-01]  d Energy =-0.4159598E-01-0.266E-03
 d Force = 0.6957587E+00[ 0.392E+00, 0.100E+01]  d Ewald  = 0.6956428E+00 0.116E-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     3.767227    1.158013
  FORCE total and by dimension   20.057372    3.056024
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.429998  see above
  kinetic energy EKIN   =        12.106265
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.323733 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1909: real time      0.2037
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135956.77 KBytes
  max/ min on nodes  :       6987.62       4327.22

    ORTHCH:  cpu time      0.2223: real time      0.2237
     LOOP+:  cpu time      8.4351: real time      8.5103


--------------------------------------- Iteration    803(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.2653: real time      3.2861
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.3889: real time      3.4107

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.2771219E-01  (-0.2930897E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1150209 magnetization 

  free energy =  -0.179840226481E+04  energy without entropy=  -0.179840224936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    803(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0616
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2248: real time      0.2263
  RMM-DIIS:  cpu time      1.0659: real time      1.0744
    ORTHCH:  cpu time      0.0551: real time      0.0555
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0491: real time      0.0493
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4699: real time      1.4819

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1661217E-02  (-0.1763895E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1150741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6581
  0.6581

  free energy =  -0.179840392603E+04  energy without entropy=  -0.179840391074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    803(   3)  ---------------------------------------


    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      0.2313
  RMM-DIIS:  cpu time      1.2684: real time      1.2771
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6770: real time      1.6882

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4388163E-03  (-0.4419581E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1150346 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6885
  0.6885  0.6885

  free energy =  -0.179840436484E+04  energy without entropy=  -0.179840434957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    803(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2254: real time      0.2267
  RMM-DIIS:  cpu time      0.8523: real time      0.8588
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2048: real time      1.2136

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.2311733E-04  (-0.4804158E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1150346 magnetization 

  free energy =  -0.179840438796E+04  energy without entropy=  -0.179840437266E+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      0.5809: real time      0.5841
    FORCOR:  cpu time      0.1000: real time      0.1004
    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  =     -1798.40438796 eV

  energy  without entropy=    -1798.40437266  energy(sigma->0) =    -1798.40438031
 
 d Force =-0.2588732E-01[-0.864E-01, 0.347E-01]  d Energy =-0.2561038E-01-0.277E-03
 d Force = 0.7439681E+00[ 0.449E+00, 0.104E+01]  d Ewald  = 0.7438278E+00 0.140E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.685217    1.165372
  FORCE total and by dimension   20.184836    3.107902
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.404388  see above
  kinetic energy EKIN   =        12.080520
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.323868 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1848: real time      0.2185
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135953.15 KBytes
  max/ min on nodes  :       6985.62       4324.40

    ORTHCH:  cpu time      0.2220: real time      0.2233
     LOOP+:  cpu time      9.0738: real time      9.1722


--------------------------------------- Iteration    804(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0620
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7666: real time      2.7867
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8921: real time      2.9131

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.9017141E-02  (-0.3656502E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1141044 magnetization 

  free energy =  -0.179839534770E+04  energy without entropy=  -0.179839532781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    804(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      1.0167: real time      1.0238
    ORTHCH:  cpu time      0.0554: real time      0.0556
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4272: real time      1.4369

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1729199E-02  (-0.1831370E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1147686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6222
  0.6222

  free energy =  -0.179839707690E+04  energy without entropy=  -0.179839705680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    804(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2272: real time      0.2307
  RMM-DIIS:  cpu time      1.2015: real time      1.2099
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6077: real time      1.6207

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4162855E-03  (-0.4206630E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1151431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6639
  0.6639  0.6639

  free energy =  -0.179839749319E+04  energy without entropy=  -0.179839747308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    804(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2264: real time      0.2279
  RMM-DIIS:  cpu time      0.8517: real time      0.8577
    ORTHCH:  cpu time      0.0555: real time      0.0557
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2059: real time      1.2141

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.2334741E-04  (-0.5016393E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1151431 magnetization 

  free energy =  -0.179839751654E+04  energy without entropy=  -0.179839749644E+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      0.5789: real time      0.5823
    FORCOR:  cpu time      0.1006: 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  =     -1798.39751654 eV

  energy  without entropy=    -1798.39749644  energy(sigma->0) =    -1798.39750649
 
 d Force =-0.7122129E-02[-0.668E-01, 0.526E-01]  d Energy =-0.6871426E-02-0.251E-03
 d Force = 0.8089008E+00[ 0.521E+00, 0.110E+01]  d Ewald  = 0.8087498E+00 0.151E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: 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     3.584523    1.170189
  FORCE total and by dimension   20.268274    3.138088
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.397517  see above
  kinetic energy EKIN   =        12.073461
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.324055 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1917: real time      0.1990
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135943.00 KBytes
  max/ min on nodes  :       6985.30       4325.20

    ORTHCH:  cpu time      0.2225: real time      0.2238
     LOOP+:  cpu time      8.4704: real time      8.5402


--------------------------------------- Iteration    805(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8373: real time      2.8568
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9606: real time      2.9809

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1093587E-01  (-0.2333597E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1139127 magnetization 

  free energy =  -0.179840842905E+04  energy without entropy=  -0.179840840094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    805(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0647
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2274: real time      0.2289
  RMM-DIIS:  cpu time      1.0326: real time      1.0405
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4396: real time      1.4543

 eigenvalue-minimisations  :  1527
 total energy-change (2. order) :-0.2003237E-02  (-0.2144415E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1141976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6067
  0.6067

  free energy =  -0.179841043229E+04  energy without entropy=  -0.179841040407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    805(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2260: real time      0.2277
  RMM-DIIS:  cpu time      1.2146: real time      1.2237
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6197: real time      1.6316

 eigenvalue-minimisations  :  1818
 total energy-change (2. order) :-0.5603636E-03  (-0.5678697E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1143897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7290
  0.7290  0.7290

  free energy =  -0.179841099266E+04  energy without entropy=  -0.179841096447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    805(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2258: real time      0.2275
  RMM-DIIS:  cpu time      0.8883: real time      0.8952
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2417: real time      1.2512

 eigenvalue-minimisations  :  1267
 total energy-change (2. order) :-0.2628745E-04  (-0.5905240E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1143897 magnetization 

  free energy =  -0.179841101894E+04  energy without entropy=  -0.179841099089E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0493: real time      0.0496
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5789: real time      0.5825
    FORCOR:  cpu time      0.1000: real time      0.1004
    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  =     -1798.41101894 eV

  energy  without entropy=    -1798.41099089  energy(sigma->0) =    -1798.41100492
 
 d Force = 0.1325870E-01[-0.462E-01, 0.727E-01]  d Energy = 0.1350241E-01-0.244E-03
 d Force = 0.8851388E+00[ 0.604E+00, 0.117E+01]  d Ewald  = 0.8849855E+00 0.153E-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     3.586120    1.172330
  FORCE total and by dimension   20.305357    3.108356
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.411019  see above
  kinetic energy EKIN   =        12.086691
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.324328 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1855: real time      0.2008
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135941.25 KBytes
  max/ min on nodes  :       6984.35       4325.49

    ORTHCH:  cpu time      0.2809: real time      0.2825
     LOOP+:  cpu time      8.6489: real time      8.7314


--------------------------------------- Iteration    806(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8255: real time      2.8467
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9502: real time      2.9722

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.3141211E-01  (-0.3669130E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1126650 magnetization 

  free energy =  -0.179844240477E+04  energy without entropy=  -0.179844236360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    806(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0880: real time      0.0885
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2279: real time      0.2292
  RMM-DIIS:  cpu time      1.0194: real time      1.0263
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4564: real time      1.4657

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1914359E-02  (-0.2093503E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1134401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6871
  0.6871

  free energy =  -0.179844431912E+04  energy without entropy=  -0.179844427734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    806(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2673: real time      0.2688
  RMM-DIIS:  cpu time      1.2924: real time      1.3023
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7401: real time      1.7525

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5349412E-03  (-0.5350477E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1139238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7655
  0.7655  0.7655

  free energy =  -0.179844485407E+04  energy without entropy=  -0.179844481246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    806(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2244: real time      0.2257
  RMM-DIIS:  cpu time      0.8824: real time      0.8886
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2348: real time      1.2431

 eigenvalue-minimisations  :  1271
 total energy-change (2. order) :-0.2177496E-04  (-0.6002950E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1139238 magnetization 

  free energy =  -0.179844487584E+04  energy without entropy=  -0.179844483450E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6267: real time      0.6314
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1798.44487584 eV

  energy  without entropy=    -1798.44483450  energy(sigma->0) =    -1798.44485517
 
 d Force = 0.3358349E-01[-0.260E-01, 0.931E-01]  d Energy = 0.3385690E-01-0.273E-03
 d Force = 0.9657994E+00[ 0.688E+00, 0.124E+01]  d Ewald  = 0.9656629E+00 0.136E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.506622    1.171370
  FORCE total and by dimension   20.288716    3.020037
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.444876  see above
  kinetic energy EKIN   =        12.120138
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.324738 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1840: real time      0.2299
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135945.00 KBytes
  max/ min on nodes  :       6983.95       4326.65

    ORTHCH:  cpu time      0.2553: real time      0.2566
     LOOP+:  cpu time      8.7917: real time      8.9003


--------------------------------------- Iteration    807(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0744: real time      0.0750
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7203: real time      2.7390
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8593: real time      2.8788

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.5022693E-01  (-0.3182464E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1118144 magnetization 

  free energy =  -0.179849508099E+04  energy without entropy=  -0.179849501734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    807(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.0970: real time      1.1089
    ORTHCH:  cpu time      0.0567: real time      0.0570
       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      1.5060: real time      1.5203

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1775725E-02  (-0.1888110E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1123201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6836
  0.6836

  free energy =  -0.179849685672E+04  energy without entropy=  -0.179849679321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    807(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      1.2207: real time      1.2290
    ORTHCH:  cpu time      0.0563: real time      0.0566
       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      1.6273: real time      1.6380

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.4911473E-03  (-0.4900790E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1125107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6901
  0.6901  0.6901

  free energy =  -0.179849734787E+04  energy without entropy=  -0.179849728470E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    807(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2278: real time      0.2291
  RMM-DIIS:  cpu time      0.8485: real time      0.8553
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2062: real time      1.2151

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.2969181E-04  (-0.5264386E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1125107 magnetization 

  free energy =  -0.179849737756E+04  energy without entropy=  -0.179849731471E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0491: real time      0.0493
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5793: real time      0.5824
    FORCOR:  cpu time      0.1007: 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  =     -1798.49737756 eV

  energy  without entropy=    -1798.49731471  energy(sigma->0) =    -1798.49734613
 
 d Force = 0.5220209E-01[-0.784E-02, 0.112E+00]  d Energy = 0.5250172E-01-0.300E-03
 d Force = 0.1042036E+01[ 0.766E+00, 0.132E+01]  d Ewald  = 0.1041918E+01 0.118E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0734: 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     3.346116    1.167418
  FORCE total and by dimension   20.220275    2.873398
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0107

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.497378  see above
  kinetic energy EKIN   =        12.172098
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.325280 eV

  maximum distance moved by ions :      0.94E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1840: real time      0.2203
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135945.63 KBytes
  max/ min on nodes  :       6984.80       4325.10

    ORTHCH:  cpu time      0.2220: real time      0.2233
     LOOP+:  cpu time      8.5243: real time      8.6394


--------------------------------------- Iteration    808(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.7620: real time      2.7826
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8866: real time      2.9080

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.6568789E-01  (-0.2664059E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1098731 magnetization 

  free energy =  -0.179856303575E+04  energy without entropy=  -0.179856293795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    808(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0830: real time      0.0835
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2282: real time      0.2302
  RMM-DIIS:  cpu time      1.0501: real time      1.0569
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4816: real time      1.4916

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1563457E-02  (-0.1682106E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1107363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6818
  0.6818

  free energy =  -0.179856459921E+04  energy without entropy=  -0.179856449987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    808(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0850: real time      0.0855
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2936: real time      0.2972
  RMM-DIIS:  cpu time      1.2640: real time      1.2727
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.7623: real time      1.7756

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4273822E-03  (-0.4301149E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1112442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6691
  0.6691  0.6691

  free energy =  -0.179856502659E+04  energy without entropy=  -0.179856492776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    808(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0612
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      0.8413: real time      0.8471
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1964: real time      1.2054

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.2016813E-04  (-0.4527113E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1112442 magnetization 

  free energy =  -0.179856504676E+04  energy without entropy=  -0.179856494838E+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      0.5769: real time      0.5804
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.56504676 eV

  energy  without entropy=    -1798.56494838  energy(sigma->0) =    -1798.56499757
 
 d Force = 0.6734251E-01[ 0.625E-02, 0.128E+00]  d Energy = 0.6766920E-01-0.327E-03
 d Force = 0.1104954E+01[ 0.827E+00, 0.138E+01]  d Ewald  = 0.1104870E+01 0.838E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0749: 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     3.110135    1.160758
  FORCE total and by dimension   20.104912    2.672397
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.565047  see above
  kinetic energy EKIN   =        12.239104
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.325943 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.1924: real time      0.1990
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135941.30 KBytes
  max/ min on nodes  :       6985.11       4324.38

    ORTHCH:  cpu time      0.2229: real time      0.2243
     LOOP+:  cpu time      8.6617: real time      8.7341


--------------------------------------- Iteration    809(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7309: real time      2.7514
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.8542: real time      2.8755

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.7566697E-01  (-0.2570126E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1084119 magnetization 

  free energy =  -0.179864069357E+04  energy without entropy=  -0.179864053611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    809(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2315: real time      0.2331
  RMM-DIIS:  cpu time      1.1013: real time      1.1092
    ORTHCH:  cpu time      0.0562: 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      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5133: real time      1.5239

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1542032E-02  (-0.1661232E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1090915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6675
  0.6675

  free energy =  -0.179864223560E+04  energy without entropy=  -0.179864207789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    809(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2304: real time      0.2321
  RMM-DIIS:  cpu time      1.2106: real time      1.2203
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6191: real time      1.6321

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4032489E-03  (-0.4069568E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1094344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7028
  0.7028  0.7028

  free energy =  -0.179864263885E+04  energy without entropy=  -0.179864248230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    809(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2306: real time      0.2322
  RMM-DIIS:  cpu time      0.8387: real time      0.8459
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1969: real time      1.2066

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) :-0.1928177E-04  (-0.4562953E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1094344 magnetization 

  free energy =  -0.179864265813E+04  energy without entropy=  -0.179864250276E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6590: real time      0.6628
    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  =     -1798.64265813 eV

  energy  without entropy=    -1798.64250276  energy(sigma->0) =    -1798.64258044
 
 d Force = 0.7729394E-01[ 0.148E-01, 0.140E+00]  d Energy = 0.7761137E-01-0.317E-03
 d Force = 0.1146039E+01[ 0.865E+00, 0.143E+01]  d Ewald  = 0.1145986E+01 0.528E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0752: 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     2.939051    1.151825
  FORCE total and by dimension   19.950193    2.448346
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.642658  see above
  kinetic energy EKIN   =        12.315993
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.326665 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.2021: real time      0.2323
    FEWALD:  cpu time      0.0091: real time      0.0092

 real space projection operators:
  total allocation   :     135934.09 KBytes
  max/ min on nodes  :       6982.69       4322.22

    ORTHCH:  cpu time      0.2227: real time      0.2240
     LOOP+:  cpu time      8.6104: real time      8.7111


--------------------------------------- Iteration    810(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8041: real time      2.8248
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0620: real time      0.0623
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.9421: real time      2.9637

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.7894638E-01  (-0.2425364E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1062047 magnetization 

  free energy =  -0.179872158523E+04  energy without entropy=  -0.179872133846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    810(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0603
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.0840: real time      1.0912
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0489: real time      0.0491
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4912: real time      1.5021

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1805383E-02  (-0.1953561E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1071962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6491
  0.6491

  free energy =  -0.179872339061E+04  energy without entropy=  -0.179872314207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    810(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2284: real time      0.2305
  RMM-DIIS:  cpu time      1.2187: real time      1.2285
    ORTHCH:  cpu time      0.0559: real time      0.0562
       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      1.6256: real time      1.6386

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5129968E-03  (-0.5193006E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1078174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7077
  0.7077  0.7077

  free energy =  -0.179872390361E+04  energy without entropy=  -0.179872365703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    810(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2273: real time      0.2286
  RMM-DIIS:  cpu time      0.8739: real time      0.8803
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2283: real time      1.2369

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.1954948E-04  (-0.5468404E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1078174 magnetization 

  free energy =  -0.179872392316E+04  energy without entropy=  -0.179872367778E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5781: real time      0.5815
    FORCOR:  cpu time      0.1002: real time      0.1006
    FORHAR:  cpu time      0.0510: real time      0.0511
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.72392316 eV

  energy  without entropy=    -1798.72367778  energy(sigma->0) =    -1798.72380047
 
 d Force = 0.8088407E-01[ 0.167E-01, 0.145E+00]  d Energy = 0.8126503E-01-0.381E-03
 d Force = 0.1158702E+01[ 0.873E+00, 0.144E+01]  d Ewald  = 0.1158686E+01 0.159E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.795325    1.141436
  FORCE total and by dimension   19.770248    2.464893
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.723923  see above
  kinetic energy EKIN   =        12.396439
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.327484 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   314.985
 mean temperature <T/S>/<1/S>  :   314.985

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.986
    WAVPRE:  cpu time      0.1968: real time      0.2115
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135933.99 KBytes
  max/ min on nodes  :       6981.91       4321.59

    ORTHCH:  cpu time      0.2227: real time      0.2240
     LOOP+:  cpu time      8.6297: real time      8.7101


--------------------------------------- Iteration    811(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7286: real time      2.7476
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8541: real time      2.8739

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.7549672E-01  (-0.3681568E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1049016 magnetization 

  free energy =  -0.179879940034E+04  energy without entropy=  -0.179879901212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    811(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.0152: real time      1.0221
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4235: real time      1.4329

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1915552E-02  (-0.2058340E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1054999 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6558
  0.6558

  free energy =  -0.179880131589E+04  energy without entropy=  -0.179880092997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    811(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      1.2131: real time      1.2216
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6179: real time      1.6288

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4961405E-03  (-0.4959622E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1058039 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7497
  0.7497  0.7497

  free energy =  -0.179880181203E+04  energy without entropy=  -0.179880142957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    811(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2269: real time      0.2285
  RMM-DIIS:  cpu time      0.8691: real time      0.8753
    ORTHCH:  cpu time      0.0563: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2241: real time      1.2329

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) :-0.2487618E-04  (-0.5892492E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1058039 magnetization 

  free energy =  -0.179880183690E+04  energy without entropy=  -0.179880145762E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0493: real time      0.0496
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5795: real time      0.5826
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.80183690 eV

  energy  without entropy=    -1798.80145762  energy(sigma->0) =    -1798.80164726
 
 d Force = 0.7760627E-01[ 0.117E-01, 0.144E+00]  d Energy = 0.7791374E-01-0.307E-03
 d Force = 0.1138928E+01[ 0.847E+00, 0.143E+01]  d Ewald  = 0.1138929E+01-0.897E-06


--------------------------------------------------------------------------------------------------------


    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     2.691764    1.130823
  FORCE total and by dimension   19.586434    2.453349
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.801837  see above
  kinetic energy EKIN   =        12.473621
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.328216 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.985
    WAVPRE:  cpu time      0.1999: real time      0.2449
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135955.28 KBytes
  max/ min on nodes  :       6982.91       4321.15

    ORTHCH:  cpu time      0.2298: real time      0.2311
     LOOP+:  cpu time      8.4719: real time      8.5757


--------------------------------------- Iteration    812(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7590: real time      2.7774
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8824: real time      2.9018

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.6553103E-01  (-0.3609097E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1030284 magnetization 

  free energy =  -0.179886734306E+04  energy without entropy=  -0.179886676779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    812(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0638
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      1.0154: real time      1.0225
    ORTHCH:  cpu time      0.0555: real time      0.0557
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4226: real time      1.4366

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1896223E-02  (-0.2037471E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1037777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6418
  0.6418

  free energy =  -0.179886923928E+04  energy without entropy=  -0.179886865720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    812(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2252: real time      0.2266
  RMM-DIIS:  cpu time      1.2060: real time      1.2145
    ORTHCH:  cpu time      0.0565: 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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6107: real time      1.6215

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4781079E-03  (-0.4794872E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1042427 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7147
  0.7147  0.7147

  free energy =  -0.179886971739E+04  energy without entropy=  -0.179886914098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    812(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2262: real time      0.2275
  RMM-DIIS:  cpu time      0.8721: real time      0.8780
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.2254: real time      1.2335

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.2580136E-04  (-0.5888354E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1042427 magnetization 

  free energy =  -0.179886974319E+04  energy without entropy=  -0.179886916976E+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      0.6121: real time      0.6263
    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  =     -1798.86974319 eV

  energy  without entropy=    -1798.86916976  energy(sigma->0) =    -1798.86945648
 
 d Force = 0.6754797E-01[-0.457E-04, 0.135E+00]  d Energy = 0.6790628E-01-0.358E-03
 d Force = 0.1086567E+01[ 0.789E+00, 0.138E+01]  d Ewald  = 0.1086581E+01-0.142E-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     2.690978    1.120882
  FORCE total and by dimension   19.414252    2.395937
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.869743  see above
  kinetic energy EKIN   =        12.540803
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.328941 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.986
    WAVPRE:  cpu time      0.1888: real time      0.2040
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135963.51 KBytes
  max/ min on nodes  :       6981.05       4322.58

    ORTHCH:  cpu time      0.2234: real time      0.2253
     LOOP+:  cpu time      8.5072: real time      8.5968


--------------------------------------- Iteration    813(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8309: real time      2.8496
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9547: real time      2.9741

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.4937466E-01  (-0.3587230E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1015393 magnetization 

  free energy =  -0.179891909205E+04  energy without entropy=  -0.179891823903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    813(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0901: real time      0.0907
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2222: real time      0.2237
  RMM-DIIS:  cpu time      1.0426: real time      1.0495
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4758: real time      1.4853

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1866292E-02  (-0.1996540E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1021639 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6173
  0.6173

  free energy =  -0.179892095834E+04  energy without entropy=  -0.179892011610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    813(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      1.2061: real time      1.2149
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6133: real time      1.6245

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4604361E-03  (-0.4626257E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1024093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7340
  0.7340  0.7340

  free energy =  -0.179892141878E+04  energy without entropy=  -0.179892058321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    813(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2272: real time      0.2287
  RMM-DIIS:  cpu time      0.9192: real time      0.9271
    ORTHCH:  cpu time      0.0562: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2745: real time      1.2850

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.2572637E-04  (-0.5745239E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1024093 magnetization 

  free energy =  -0.179892144450E+04  energy without entropy=  -0.179892061320E+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      0.6125: real time      0.6168
    FORCOR:  cpu time      0.1017: real time      0.1021
    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  =     -1798.92144450 eV

  energy  without entropy=    -1798.92061320  energy(sigma->0) =    -1798.92102885
 
 d Force = 0.5131894E-01[-0.178E-01, 0.120E+00]  d Energy = 0.5170131E-01-0.382E-03
 d Force = 0.1004814E+01[ 0.703E+00, 0.131E+01]  d Ewald  = 0.1004825E+01-0.112E-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     2.697132    1.112781
  FORCE total and by dimension   19.273932    2.297385
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.921445  see above
  kinetic energy EKIN   =        12.591859
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.329586 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.987
    WAVPRE:  cpu time      0.2026: real time      0.2590
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135955.48 KBytes
  max/ min on nodes  :       6982.66       4324.06

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.7003: real time      8.8192


--------------------------------------- Iteration    814(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.6913: real time      2.7102
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8147: real time      2.8344

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2809626E-01  (-0.2778940E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0998291 magnetization 

  free energy =  -0.179894951504E+04  energy without entropy=  -0.179894835294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    814(   2)  ---------------------------------------


    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      0.2329
  RMM-DIIS:  cpu time      1.0241: real time      1.0311
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4346: real time      1.4441

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.2100031E-02  (-0.2230056E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1006178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6313
  0.6313

  free energy =  -0.179895161507E+04  energy without entropy=  -0.179895043618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    814(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      1.2135: real time      1.2283
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6228: real time      1.6400

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.5909407E-03  (-0.5924702E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1011024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7132
  0.7132  0.7132

  free energy =  -0.179895220601E+04  energy without entropy=  -0.179895103924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    814(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      0.8725: real time      0.8795
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2299: real time      1.2391

 eigenvalue-minimisations  :  1261
 total energy-change (2. order) :-0.3391958E-04  (-0.6318259E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1011024 magnetization 

  free energy =  -0.179895223993E+04  energy without entropy=  -0.179895107752E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0499
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.5786: real time      0.5821
    FORCOR:  cpu time      0.1014: real time      0.1017
    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  =     -1798.95223993 eV

  energy  without entropy=    -1798.95107752  energy(sigma->0) =    -1798.95165873
 
 d Force = 0.3045568E-01[-0.397E-01, 0.101E+00]  d Energy = 0.3079543E-01-0.340E-03
 d Force = 0.9007747E+00[ 0.596E+00, 0.121E+01]  d Ewald  = 0.9007740E+00 0.733E-06


--------------------------------------------------------------------------------------------------------


    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     2.688644    1.107216
  FORCE total and by dimension   19.177537    2.168413
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.952240  see above
  kinetic energy EKIN   =        12.622184
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.330056 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.1833: real time      0.2232
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135963.35 KBytes
  max/ min on nodes  :       6982.89       4327.93

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.4311: real time      8.5361


--------------------------------------- Iteration    815(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7177: real time      2.7366
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8411: real time      2.8608

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.5006361E-02  (-0.3360477E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0994893 magnetization 

  free energy =  -0.179895721237E+04  energy without entropy=  -0.179895563674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    815(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0845: real time      0.0850
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2230: real time      0.2244
  RMM-DIIS:  cpu time      1.0604: real time      1.0674
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0487: real time      0.0492
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4863: real time      1.4960

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2135280E-02  (-0.2238808E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0995989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6485
  0.6485

  free energy =  -0.179895934765E+04  energy without entropy=  -0.179895778822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    815(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0584
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2259: real time      0.2273
  RMM-DIIS:  cpu time      1.2593: real time      1.2680
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6643: real time      1.6754

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5800073E-03  (-0.5789705E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0997011 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6972
  0.6972  0.6972

  free energy =  -0.179895992766E+04  energy without entropy=  -0.179895837482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    815(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0619
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      0.8731: real time      0.8791
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2285: real time      1.2377

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.4051494E-04  (-0.6509767E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0997011 magnetization 

  free energy =  -0.179895996817E+04  energy without entropy=  -0.179895842021E+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      0.5802: 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  =     -1798.95996817 eV

  energy  without entropy=    -1798.95842021  energy(sigma->0) =    -1798.95919419
 
 d Force = 0.7338580E-02[-0.630E-01, 0.777E-01]  d Energy = 0.7728244E-02-0.390E-03
 d Force = 0.7839978E+00[ 0.479E+00, 0.109E+01]  d Ewald  = 0.7839646E+00 0.332E-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     2.663961    1.105144
  FORCE total and by dimension   19.141650    2.193655
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.959968  see above
  kinetic energy EKIN   =        12.629550
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.330418 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1918: real time      0.2002
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135972.23 KBytes
  max/ min on nodes  :       6979.53       4329.59

    ORTHCH:  cpu time      0.2222: real time      0.2235
     LOOP+:  cpu time      8.5576: real time      8.6302


--------------------------------------- Iteration    816(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.7110: real time      2.7302
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8360: real time      2.8559

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1754255E-01  (-0.3740888E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0983654 magnetization 

  free energy =  -0.179894238511E+04  energy without entropy=  -0.179894041115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    816(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2812: real time      0.2829
  RMM-DIIS:  cpu time      1.0122: real time      1.0207
    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      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4745: real time      1.4857

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1997063E-02  (-0.2094037E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0986538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6796
  0.6796

  free energy =  -0.179894438217E+04  energy without entropy=  -0.179894236126E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    816(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0107: real time      0.0109
    EDDIAG:  cpu time      0.2260: real time      0.2273
  RMM-DIIS:  cpu time      1.2069: real time      1.2157
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6130: real time      1.6245

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4871005E-03  (-0.4852467E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0988783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6904
  0.6904  0.6904

  free energy =  -0.179894486927E+04  energy without entropy=  -0.179894287554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    816(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2270: real time      0.2285
  RMM-DIIS:  cpu time      0.8777: real time      0.8837
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.2328: real time      1.2411

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.4068874E-04  (-0.6122926E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0988783 magnetization 

  free energy =  -0.179894490996E+04  energy without entropy=  -0.179894291687E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6033: real time      0.6066
    FORCOR:  cpu time      0.1000: real time      0.1005
    FORHAR:  cpu time      0.0651: real time      0.0653
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.94490996 eV

  energy  without entropy=    -1798.94291687  energy(sigma->0) =    -1798.94391341
 
 d Force =-0.1545940E-01[-0.855E-01, 0.546E-01]  d Energy =-0.1505821E-01-0.401E-03
 d Force = 0.6662468E+00[ 0.364E+00, 0.968E+00]  d Ewald  = 0.6661909E+00 0.560E-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     2.894444    1.106514
  FORCE total and by dimension   19.165381    2.471482
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.944910  see above
  kinetic energy EKIN   =        12.614273
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.330637 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.2202: real time      0.2279
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135970.55 KBytes
  max/ min on nodes  :       6977.95       4330.72

    ORTHCH:  cpu time      0.2216: real time      0.2229
     LOOP+:  cpu time      8.5598: real time      8.6295


--------------------------------------- Iteration    817(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7618: real time      2.7824
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8851: real time      2.9066

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.3737129E-01  (-0.2686505E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0982649 magnetization 

  free energy =  -0.179890749798E+04  energy without entropy=  -0.179890502823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    817(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0612
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      1.0709: real time      1.0779
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4806: real time      1.4914

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1803073E-02  (-0.1883173E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0979317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6231
  0.6231

  free energy =  -0.179890930106E+04  energy without entropy=  -0.179890684816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    817(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2283: real time      0.2299
  RMM-DIIS:  cpu time      1.2006: real time      1.2098
    ORTHCH:  cpu time      0.0562: real time      0.0565
       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      1.6088: real time      1.6206

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4463705E-03  (-0.4493746E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0978817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5958
  0.5958  0.5958

  free energy =  -0.179890974743E+04  energy without entropy=  -0.179890729625E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    817(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      0.8520: real time      0.8578
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2088: real time      1.2167

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.3687348E-04  (-0.5400441E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0978817 magnetization 

  free energy =  -0.179890978430E+04  energy without entropy=  -0.179890733693E+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      0.5791: real time      0.5825
    FORCOR:  cpu time      0.1016: 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  =     -1798.90978430 eV

  energy  without entropy=    -1798.90733693  energy(sigma->0) =    -1798.90856061
 
 d Force =-0.3552189E-01[-0.105E+00, 0.336E-01]  d Energy =-0.3512566E-01-0.396E-03
 d Force = 0.5595554E+00[ 0.263E+00, 0.856E+00]  d Ewald  = 0.5594696E+00 0.858E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.1032


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.102298    1.110966
  FORCE total and by dimension   19.242499    2.764753
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.909784  see above
  kinetic energy EKIN   =        12.579072
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.330713 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1844: real time      0.2275
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135981.02 KBytes
  max/ min on nodes  :       6977.10       4332.11

    ORTHCH:  cpu time      0.2212: real time      0.2224
     LOOP+:  cpu time      8.5140: real time      8.6448


--------------------------------------- Iteration    818(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7755: real time      2.7948
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8988: real time      2.9189

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.5256340E-01  (-0.2432005E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0973600 magnetization 

  free energy =  -0.179885718403E+04  energy without entropy=  -0.179885428870E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    818(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      1.0183: real time      1.0252
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4275: real time      1.4369

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1866332E-02  (-0.1966480E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0973236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5659
  0.5659

  free energy =  -0.179885905036E+04  energy without entropy=  -0.179885607662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    818(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2264: real time      0.2280
  RMM-DIIS:  cpu time      1.2122: real time      1.2205
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6197: real time      1.6306

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4820055E-03  (-0.4890022E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0973375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6539
  0.6539  0.6539

  free energy =  -0.179885953237E+04  energy without entropy=  -0.179885660827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    818(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2270: real time      0.2286
  RMM-DIIS:  cpu time      0.8603: real time      0.8671
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2146: real time      1.2238

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.2454552E-04  (-0.5532093E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0973375 magnetization 

  free energy =  -0.179885955691E+04  energy without entropy=  -0.179885661414E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0500
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6272: real time      0.6305
    FORCOR:  cpu time      0.1096: real time      0.1100
    FORHAR:  cpu time      0.0590: real time      0.0592
    MIXING:  cpu time      0.0179: real time      0.0180
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.85955691 eV

  energy  without entropy=    -1798.85661414  energy(sigma->0) =    -1798.85808553
 
 d Force =-0.5060352E-01[-0.118E+00, 0.170E-01]  d Energy =-0.5022739E-01-0.376E-03
 d Force = 0.4748960E+00[ 0.186E+00, 0.764E+00]  d Ewald  = 0.4747903E+00 0.106E-03


--------------------------------------------------------------------------------------------------------


    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     3.254782    1.117938
  FORCE total and by dimension   19.363259    2.980925
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.859557  see above
  kinetic energy EKIN   =        12.528893
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.330664 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.005
    WAVPRE:  cpu time      0.1915: real time      0.1986
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135975.93 KBytes
  max/ min on nodes  :       6974.45       4332.54

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.5840: real time      8.6516


--------------------------------------- Iteration    819(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8605: real time      2.8796
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9840: real time      3.0040

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.6071543E-01  (-0.2646742E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0975506 magnetization 

  free energy =  -0.179879881694E+04  energy without entropy=  -0.179879540309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    819(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0662
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2299: real time      0.2312
  RMM-DIIS:  cpu time      1.0187: real time      1.0256
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4285: real time      1.4437

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1692349E-02  (-0.1838131E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0965852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6066
  0.6066

  free energy =  -0.179880050929E+04  energy without entropy=  -0.179879722530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    819(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2312: real time      0.2331
  RMM-DIIS:  cpu time      1.2170: real time      1.2255
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6293: real time      1.6405

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4268393E-03  (-0.4341260E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0964833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7550
  0.7550  0.7550

  free energy =  -0.179880093613E+04  energy without entropy=  -0.179879757088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    819(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2296: real time      0.2309
  RMM-DIIS:  cpu time      0.8921: real time      0.9167
    ORTHCH:  cpu time      0.0613: real time      0.0759
       DOS:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      1.2562: real time      1.2973

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.1522693E-04  (-0.5548865E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0964833 magnetization 

  free energy =  -0.179880095135E+04  energy without entropy=  -0.179879765316E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0497
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6307: real time      0.6359
    FORCOR:  cpu time      0.1027: real time      0.1032
    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  =     -1798.80095135 eV

  energy  without entropy=    -1798.79765316  energy(sigma->0) =    -1798.79930226
 
 d Force =-0.5900953E-01[-0.125E+00, 0.678E-02]  d Energy =-0.5860556E-01-0.404E-03
 d Force = 0.4207639E+00[ 0.140E+00, 0.701E+00]  d Ewald  = 0.4206420E+00 0.122E-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     3.334996    1.126144
  FORCE total and by dimension   19.505393    3.106166
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.800951  see above
  kinetic energy EKIN   =        12.470362
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.330589 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
    WAVPRE:  cpu time      0.1850: real time      0.2312
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135972.89 KBytes
  max/ min on nodes  :       6974.92       4333.52

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.6818: real time      8.8283


--------------------------------------- Iteration    820(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0575: real time      0.0581
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8309: real time      2.8502
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0505
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9533: real time      2.9735

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.6151269E-01  (-0.2120189E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0958061 magnetization 

  free energy =  -0.179873942344E+04  energy without entropy=  -0.179873590649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    820(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0940
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2936: real time      0.2952
  RMM-DIIS:  cpu time      1.0176: real time      1.0246
    ORTHCH:  cpu time      0.0547: real time      0.0551
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5245: real time      1.5342

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1610612E-02  (-0.1735300E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0964855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6187
  0.6187

  free energy =  -0.179874103405E+04  energy without entropy=  -0.179873694785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    820(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      1.2109: real time      1.2195
    ORTHCH:  cpu time      0.0904: real time      0.0912
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0586: real time      0.0588
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6625: real time      1.6740

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3981182E-03  (-0.4076675E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0956938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5794
  0.5794  0.5794

  free energy =  -0.179874143217E+04  energy without entropy=  -0.179873772886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    820(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0264: real time      0.0264
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      0.8893: real time      0.8953
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2599: real time      1.2682

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.2525213E-04  (-0.4747815E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0956938 magnetization 

  free energy =  -0.179874145742E+04  energy without entropy=  -0.179873757375E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0484: real time      0.0487
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5940: real time      0.5975
    FORCOR:  cpu time      0.1005: real time      0.1008
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.74145742 eV

  energy  without entropy=    -1798.73757375  energy(sigma->0) =    -1798.73951559
 
 d Force =-0.5981506E-01[-0.124E+00, 0.403E-02]  d Energy =-0.5949393E-01-0.321E-03
 d Force = 0.4025402E+00[ 0.132E+00, 0.673E+00]  d Ewald  = 0.4024047E+00 0.136E-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     3.372252    1.134429
  FORCE total and by dimension   19.648892    3.147424
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.741457  see above
  kinetic energy EKIN   =        12.411025
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.330432 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   324.618
 mean temperature <T/S>/<1/S>  :   324.618

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.1954: real time      0.2082
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135966.11 KBytes
  max/ min on nodes  :       6974.39       4333.43

    ORTHCH:  cpu time      0.2236: real time      0.2250
     LOOP+:  cpu time      8.7550: real time      8.8276


--------------------------------------- Iteration    821(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.6749: real time      2.6939
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.7980: real time      2.8178

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.5463598E-01  (-0.1972275E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0961214 magnetization 

  free energy =  -0.179868679619E+04  energy without entropy=  -0.179868245498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    821(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      1.0155: real time      1.0225
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4235: real time      1.4329

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1543896E-02  (-0.1657118E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0942458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6670
  0.6670

  free energy =  -0.179868834009E+04  energy without entropy=  -0.179868465262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    821(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2269: real time      0.2283
  RMM-DIIS:  cpu time      1.2159: real time      1.2246
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6224: real time      1.6335

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.3960983E-03  (-0.4091785E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0949672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5298
  0.5298  0.5298

  free energy =  -0.179868873619E+04  energy without entropy=  -0.179868454884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    821(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2261: real time      0.2275
  RMM-DIIS:  cpu time      0.8254: real time      0.8317
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1801: real time      1.1887

 eigenvalue-minimisations  :  1177
 total energy-change (2. order) :-0.2645143E-04  (-0.4506024E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0949672 magnetization 

  free energy =  -0.179868876264E+04  energy without entropy=  -0.179868477116E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5795: real time      0.5831
    FORCOR:  cpu time      0.1001: real time      0.1004
    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  =     -1798.68876264 eV

  energy  without entropy=    -1798.68477116  energy(sigma->0) =    -1798.68676690
 
 d Force =-0.5305127E-01[-0.115E+00, 0.900E-02]  d Energy =-0.5269478E-01-0.356E-03
 d Force = 0.4215876E+00[ 0.160E+00, 0.684E+00]  d Ewald  = 0.4214524E+00 0.135E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0748: 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     3.473056    1.141799
  FORCE total and by dimension   19.776533    3.242186
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.688763  see above
  kinetic energy EKIN   =        12.358404
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.330358 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.1851: real time      0.2139
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135958.62 KBytes
  max/ min on nodes  :       6973.17       4333.82

    ORTHCH:  cpu time      0.2242: real time      0.2256
     LOOP+:  cpu time      8.3541: real time      8.4472


--------------------------------------- Iteration    822(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.6966: real time      2.7157
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8199: real time      2.8398

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.4125705E-01  (-0.2488385E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0931848 magnetization 

  free energy =  -0.179864747914E+04  energy without entropy=  -0.179864336642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    822(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0849: real time      0.0853
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2894: real time      0.2910
  RMM-DIIS:  cpu time      1.0647: real time      1.0719
    ORTHCH:  cpu time      0.0561: 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      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5599: real time      1.5696

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1690534E-02  (-0.1862766E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0942462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6604
  0.6604

  free energy =  -0.179864916967E+04  energy without entropy=  -0.179864446277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    822(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0239: real time      0.0240
    EDDIAG:  cpu time      0.2275: real time      0.2313
  RMM-DIIS:  cpu time      1.1942: real time      1.2026
    ORTHCH:  cpu time      0.0587: real time      0.0590
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6164: real time      1.6297

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.3868236E-03  (-0.4063216E-03)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0933714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5295
  0.5295  0.5295

  free energy =  -0.179864955649E+04  energy without entropy=  -0.179864540269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    822(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0618
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      0.8619: real time      0.8681
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2211: real time      1.2304

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.2612163E-04  (-0.5194003E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0933714 magnetization 

  free energy =  -0.179864958262E+04  energy without entropy=  -0.179864518103E+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      0.5762: real time      0.5794
    FORCOR:  cpu time      0.1007: 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  =     -1798.64958262 eV

  energy  without entropy=    -1798.64518103  energy(sigma->0) =    -1798.64738182
 
 d Force =-0.3952065E-01[-0.100E+00, 0.210E-01]  d Energy =-0.3918002E-01-0.341E-03
 d Force = 0.4748642E+00[ 0.220E+00, 0.729E+00]  d Ewald  = 0.4747455E+00 0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: 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     3.523905    1.147204
  FORCE total and by dimension   19.870164    3.283482
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.649583  see above
  kinetic energy EKIN   =        12.319216
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.330367 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1921: real time      0.2024
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135957.96 KBytes
  max/ min on nodes  :       6972.73       4334.84

    ORTHCH:  cpu time      0.2223: real time      0.2236
     LOOP+:  cpu time      8.5512: real time      8.6254


--------------------------------------- Iteration    823(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7335: real time      2.7532
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8559: real time      2.8763

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.2248812E-01  (-0.1770226E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0928023 magnetization 

  free energy =  -0.179862706837E+04  energy without entropy=  -0.179862262377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    823(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2299: real time      0.2319
  RMM-DIIS:  cpu time      1.0150: real time      1.0221
    ORTHCH:  cpu time      0.0552: real time      0.0554
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4243: real time      1.4343

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1564248E-02  (-0.1851506E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0918245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6851
  0.6851

  free energy =  -0.179862863262E+04  energy without entropy=  -0.179862447538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    823(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2250: real time      0.2264
  RMM-DIIS:  cpu time      1.2069: real time      1.2154
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6102: real time      1.6212

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4516047E-03  (-0.4742277E-03)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0922049 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6875
  0.6875  0.6875

  free energy =  -0.179862908423E+04  energy without entropy=  -0.179862460422E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    823(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2266: real time      0.2280
  RMM-DIIS:  cpu time      0.8518: real time      0.8589
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2067: real time      1.2160

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.2327593E-05  (-0.5091051E-04)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0922049 magnetization 

  free energy =  -0.179862908655E+04  energy without entropy=  -0.179862487074E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0409: real time      0.0410
    FORNL :  cpu time      0.6039: real time      0.6075
    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  =     -1798.62908655 eV

  energy  without entropy=    -1798.62487074  energy(sigma->0) =    -1798.62697864
 
 d Force =-0.2077167E-01[-0.803E-01, 0.387E-01]  d Energy =-0.2049606E-01-0.276E-03
 d Force = 0.5558302E+00[ 0.306E+00, 0.805E+00]  d Ewald  = 0.5557395E+00 0.907E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.518035    1.149897
  FORCE total and by dimension   19.916800    3.265205
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.629087  see above
  kinetic energy EKIN   =        12.298642
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.330444 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1832: real time      0.2278
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135963.25 KBytes
  max/ min on nodes  :       6974.09       4334.65

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      8.4556: real time      8.5629


--------------------------------------- Iteration    824(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8404: real time      2.8610
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9654: real time      2.9869

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.8320520E-03  (-0.2840810E-02)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.0899123 magnetization 

  free energy =  -0.179862825217E+04  energy without entropy=  -0.179862408467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    824(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0608
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2280: real time      0.2297
  RMM-DIIS:  cpu time      1.0161: real time      1.0235
    ORTHCH:  cpu time      0.0544: real time      0.0547
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4221: real time      1.4329

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1746044E-02  (-0.2041378E-02)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.0909464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6944
  0.6944

  free energy =  -0.179862999822E+04  energy without entropy=  -0.179862530035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    824(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2275: real time      0.2295
  RMM-DIIS:  cpu time      1.1904: real time      1.1991
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5975: real time      1.6093

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.4119969E-03  (-0.4356765E-03)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.0901937 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5829
  0.5829  0.5829

  free energy =  -0.179863041021E+04  energy without entropy=  -0.179862624986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    824(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      0.8792: real time      0.8858
    ORTHCH:  cpu time      0.0547: real time      0.0549
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.2336: real time      1.2423

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.1709468E-04  (-0.5549140E-04)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.0901937 magnetization 

  free energy =  -0.179863042731E+04  energy without entropy=  -0.179862597567E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5765: real time      0.5799
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.63042731 eV

  energy  without entropy=    -1798.62597567  energy(sigma->0) =    -1798.62820149
 
 d Force = 0.1089828E-02[-0.579E-01, 0.601E-01]  d Energy = 0.1340756E-02-0.251E-03
 d Force = 0.6542296E+00[ 0.407E+00, 0.902E+00]  d Ewald  = 0.6541645E+00 0.650E-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     3.717292    1.149301
  FORCE total and by dimension   19.906473    3.218570
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.630427  see above
  kinetic energy EKIN   =        12.299771
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.330657 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1900: real time      0.2014
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135960.45 KBytes
  max/ min on nodes  :       6972.73       4334.16

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      8.5524: real time      8.6515


--------------------------------------- Iteration    825(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7221: real time      2.7405
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8444: real time      2.8639

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2168978E-01  (-0.2054453E-02)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.0886092 magnetization 

  free energy =  -0.179865209999E+04  energy without entropy=  -0.179864785767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    825(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.0153: real time      1.0229
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4235: real time      1.4337

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1551151E-02  (-0.1791186E-02)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.0876167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6747
  0.6747

  free energy =  -0.179865365114E+04  energy without entropy=  -0.179864988987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    825(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2326: real time      0.2341
  RMM-DIIS:  cpu time      1.1962: real time      1.2050
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0496: real time      0.0500
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.6083: real time      1.6198

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3719437E-03  (-0.4002191E-03)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.0883887 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6062
  0.6062  0.6062

  free energy =  -0.179865402309E+04  energy without entropy=  -0.179864982060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    825(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2277: real time      0.2293
  RMM-DIIS:  cpu time      0.8567: real time      0.8626
    ORTHCH:  cpu time      0.0559: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2118: real time      1.2210

 eigenvalue-minimisations  :  1205
 total energy-change (2. order) :-0.9982250E-05  (-0.4727988E-04)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.0883887 magnetization 

  free energy =  -0.179865403307E+04  energy without entropy=  -0.179865006488E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0694: real time      0.0696
    FORLOC:  cpu time      0.0471: real time      0.0472
    FORNL :  cpu time      0.5824: real time      0.5858
    FORCOR:  cpu time      0.1007: real time      0.1010
    FORHAR:  cpu time      0.0486: real time      0.0532
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.65403307 eV

  energy  without entropy=    -1798.65006488  energy(sigma->0) =    -1798.65204898
 
 d Force = 0.2345903E-01[-0.358E-01, 0.828E-01]  d Energy = 0.2360576E-01-0.147E-03
 d Force = 0.7582690E+00[ 0.509E+00, 0.101E+01]  d Ewald  = 0.7582340E+00 0.351E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.885176    1.145518
  FORCE total and by dimension   19.840958    3.264459
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.654033  see above
  kinetic energy EKIN   =        12.323108
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.330925 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1914: real time      0.2248
    FEWALD:  cpu time      0.0099: real time      0.0099

 real space projection operators:
  total allocation   :     135956.00 KBytes
  max/ min on nodes  :       6970.34       4337.43

    ORTHCH:  cpu time      0.2688: real time      0.2702
     LOOP+:  cpu time      8.5038: real time      8.6027


--------------------------------------- Iteration    826(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.7399: real time      2.7581
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8640: real time      2.8831

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.4171426E-01  (-0.2282928E-02)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.0844645 magnetization 

  free energy =  -0.179869573735E+04  energy without entropy=  -0.179869214215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    826(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0653
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      1.0184: real time      1.0251
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4283: real time      1.4417

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1659443E-02  (-0.2039684E-02)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.0860092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6955
  0.6955

  free energy =  -0.179869739679E+04  energy without entropy=  -0.179869337128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    826(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2269: real time      0.2288
  RMM-DIIS:  cpu time      1.1934: real time      1.2016
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5998: real time      1.6108

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.4057210E-03  (-0.4442424E-03)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.0857518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6250
  0.6250  0.6250

  free energy =  -0.179869780251E+04  energy without entropy=  -0.179869418728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    826(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2269: real time      0.2283
  RMM-DIIS:  cpu time      0.9427: real time      0.9491
    ORTHCH:  cpu time      0.0553: real time      0.0557
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.2975: real time      1.3062

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.2019427E-05  (-0.5432035E-04)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.0857518 magnetization 

  free energy =  -0.179869780453E+04  energy without entropy=  -0.179869397439E+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      0.5776: real time      0.5817
    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  =     -1798.69780453 eV

  energy  without entropy=    -1798.69397439  energy(sigma->0) =    -1798.69588946
 
 d Force = 0.4358965E-01[-0.167E-01, 0.104E+00]  d Energy = 0.4377146E-01-0.182E-03
 d Force = 0.8546757E+00[ 0.601E+00, 0.111E+01]  d Ewald  = 0.8546798E+00-0.405E-05


--------------------------------------------------------------------------------------------------------


    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     3.985888    1.138475
  FORCE total and by dimension   19.718965    3.221828
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.697805  see above
  kinetic energy EKIN   =        12.366422
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.331383 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1891: real time      0.1988
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135952.33 KBytes
  max/ min on nodes  :       6970.34       4338.20

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.5233: real time      8.5966


--------------------------------------- Iteration    827(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0624: real time      0.0880
    SETDIJ:  cpu time      0.0108: real time      0.0124
     EDDAV:  cpu time      2.8490: real time      2.8691
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9745: real time      3.0220

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.5739720E-01  (-0.2484656E-02)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.0830368 magnetization 

  free energy =  -0.179875519971E+04  energy without entropy=  -0.179875188013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    827(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1249: real time      0.1256
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2555: real time      0.2569
  RMM-DIIS:  cpu time      1.0148: real time      1.0219
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5164: real time      1.5263

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1556254E-02  (-0.1946948E-02)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.0824331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7239
  0.7239

  free energy =  -0.179875675596E+04  energy without entropy=  -0.179875387920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    827(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2259: real time      0.2273
  RMM-DIIS:  cpu time      1.2540: real time      1.2655
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6577: real time      1.6716

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.3988427E-03  (-0.4281676E-03)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.0830908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6711
  0.6711  0.6711

  free energy =  -0.179875715481E+04  energy without entropy=  -0.179875392163E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    827(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2269: real time      0.2282
  RMM-DIIS:  cpu time      0.9220: real time      0.9283
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2775: real time      1.2858

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.6861810E-06  (-0.5186769E-04)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.0830908 magnetization 

  free energy =  -0.179875715549E+04  energy without entropy=  -0.179875408201E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0497
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5773: real time      0.5843
    FORCOR:  cpu time      0.1006: real time      0.1010
    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  =     -1798.75715549 eV

  energy  without entropy=    -1798.75408201  energy(sigma->0) =    -1798.75561875
 
 d Force = 0.5916253E-01[-0.248E-02, 0.121E+00]  d Energy = 0.5935096E-01-0.188E-03
 d Force = 0.9312846E+00[ 0.669E+00, 0.119E+01]  d Ewald  = 0.9313164E+00-0.318E-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     4.014657    1.129107
  FORCE total and by dimension   19.556711    3.258113
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.757155  see above
  kinetic energy EKIN   =        12.425191
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.331965 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1840: real time      0.2215
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135936.59 KBytes
  max/ min on nodes  :       6970.27       4338.17

    ORTHCH:  cpu time      0.2230: real time      0.2250
     LOOP+:  cpu time      8.7537: real time      8.8895


--------------------------------------- Iteration    828(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7001: real time      2.7188
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8236: real time      2.8431

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.6654872E-01  (-0.2392346E-02)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.0786857 magnetization 

  free energy =  -0.179882370353E+04  energy without entropy=  -0.179882125750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    828(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      1.0151: real time      1.0220
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4244: real time      1.4338

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1626711E-02  (-0.2060814E-02)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.0802942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7178
  0.7178

  free energy =  -0.179882533024E+04  energy without entropy=  -0.179882257952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    828(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2290: real time      0.2308
  RMM-DIIS:  cpu time      1.1804: real time      1.1886
    ORTHCH:  cpu time      0.0552: real time      0.0554
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5883: real time      1.5993

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3916978E-03  (-0.4286707E-03)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.0804805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6704
  0.6704  0.6704

  free energy =  -0.179882572194E+04  energy without entropy=  -0.179882319340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    828(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      0.8790: real time      0.8851
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2367: real time      1.2451

 eigenvalue-minimisations  :  1262
 total energy-change (2. order) : 0.2806883E-05  (-0.5554804E-04)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.0804805 magnetization 

  free energy =  -0.179882571913E+04  energy without entropy=  -0.179882311297E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5778: real time      0.5811
    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  =     -1798.82571913 eV

  energy  without entropy=    -1798.82311297  energy(sigma->0) =    -1798.82441605
 
 d Force = 0.6833763E-01[ 0.483E-02, 0.132E+00]  d Energy = 0.6856364E-01-0.226E-03
 d Force = 0.9772358E+00[ 0.704E+00, 0.125E+01]  d Ewald  = 0.9772806E+00-0.448E-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     3.966003    1.118139
  FORCE total and by dimension   19.366735    3.249050
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.825719  see above
  kinetic energy EKIN   =        12.493056
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.332663 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.986
    WAVPRE:  cpu time      0.1921: real time      0.1996
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135939.59 KBytes
  max/ min on nodes  :       6972.37       4338.84

    ORTHCH:  cpu time      0.2226: real time      0.2241
     LOOP+:  cpu time      8.4086: real time      8.4750


--------------------------------------- Iteration    829(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8138: real time      2.8330
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      0.0573: real time      0.0575
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.9548: real time      2.9748

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.6804441E-01  (-0.2373110E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0772693 magnetization 

  free energy =  -0.179889376635E+04  energy without entropy=  -0.179889174063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    829(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1089: real time      0.1096
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2267: real time      0.2281
  RMM-DIIS:  cpu time      1.0645: real time      1.0717
    ORTHCH:  cpu time      0.0559: real time      0.0562
       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      1.5207: real time      1.5305

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1575266E-02  (-0.2022794E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0768942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7409
  0.7409

  free energy =  -0.179889534161E+04  energy without entropy=  -0.179889368176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    829(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2246: real time      0.2267
  RMM-DIIS:  cpu time      1.2050: real time      1.2140
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6089: real time      1.6210

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.4148916E-03  (-0.4426297E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0772393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7439
  0.7439  0.7439

  free energy =  -0.179889575651E+04  energy without entropy=  -0.179889392451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    829(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0629: real time      0.0813
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2252: real time      0.2265
  RMM-DIIS:  cpu time      0.8757: real time      0.8822
    ORTHCH:  cpu time      0.0555: real time      0.0557
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2321: real time      1.2588

 eigenvalue-minimisations  :  1261
 total energy-change (2. order) : 0.1074979E-04  (-0.5248148E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0772393 magnetization 

  free energy =  -0.179889574576E+04  energy without entropy=  -0.179889394206E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0500
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5795: real time      0.5828
    FORCOR:  cpu time      0.1009: real time      0.1012
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.89574576 eV

  energy  without entropy=    -1798.89394206  energy(sigma->0) =    -1798.89484391
 
 d Force = 0.6991300E-01[ 0.445E-02, 0.135E+00]  d Energy = 0.7002662E-01-0.114E-03
 d Force = 0.9852565E+00[ 0.700E+00, 0.127E+01]  d Ewald  = 0.9853036E+00-0.471E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.837462    1.107351
  FORCE total and by dimension   19.179881    3.165016
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.895746  see above
  kinetic energy EKIN   =        12.562484
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.333261 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.986
    WAVPRE:  cpu time      0.1912: real time      0.1993
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135933.74 KBytes
  max/ min on nodes  :       6970.96       4335.88

    ORTHCH:  cpu time      0.2216: real time      0.2230
     LOOP+:  cpu time      8.6533: real time      8.7415


--------------------------------------- Iteration    830(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.8445: real time      2.8790
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9675: real time      3.0028

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.6178356E-01  (-0.2413954E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0723949 magnetization 

  free energy =  -0.179895754007E+04  energy without entropy=  -0.179895640395E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    830(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.0179: real time      1.0254
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4272: real time      1.4372

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1677248E-02  (-0.2082002E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0741907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7266
  0.7266

  free energy =  -0.179895921732E+04  energy without entropy=  -0.179895791854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    830(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2267: real time      0.2284
  RMM-DIIS:  cpu time      1.1922: real time      1.2013
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6001: real time      1.6120

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.4307377E-03  (-0.4566341E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0749286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7190
  0.7190  0.7190

  free energy =  -0.179895964806E+04  energy without entropy=  -0.179895841418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    830(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2254: real time      0.2269
  RMM-DIIS:  cpu time      0.9271: real time      0.9341
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2809: real time      1.2903

 eigenvalue-minimisations  :  1274
 total energy-change (2. order) : 0.4064401E-05  (-0.5697139E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0749286 magnetization 

  free energy =  -0.179895964399E+04  energy without entropy=  -0.179895841782E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0493: real time      0.0496
    FORLOC:  cpu time      0.0385: real time      0.0385
    FORNL :  cpu time      0.5784: real time      0.5821
    FORCOR:  cpu time      0.1006: real time      0.1010
    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  =     -1798.95964399 eV

  energy  without entropy=    -1798.95841782  energy(sigma->0) =    -1798.95903091
 
 d Force = 0.6377886E-01[-0.356E-02, 0.131E+00]  d Energy = 0.6389824E-01-0.119E-03
 d Force = 0.9518030E+00[ 0.654E+00, 0.125E+01]  d Ewald  = 0.9518397E+00-0.367E-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     3.637603    1.097848
  FORCE total and by dimension   19.015278    3.015127
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.959644  see above
  kinetic energy EKIN   =        12.625821
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.333823 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   321.023
 mean temperature <T/S>/<1/S>  :   321.023

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.986
    WAVPRE:  cpu time      0.1974: real time      0.2109
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135937.05 KBytes
  max/ min on nodes  :       6971.37       4335.86

    ORTHCH:  cpu time      0.2212: real time      0.2226
     LOOP+:  cpu time      8.6171: real time      8.7091


--------------------------------------- Iteration    831(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0585
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8872: real time      2.9091
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.0100: real time      3.0328

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.4886891E-01  (-0.2976293E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0714805 magnetization 

  free energy =  -0.179900851696E+04  energy without entropy=  -0.179900775641E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    831(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.0145: real time      1.0219
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4224: real time      1.4333

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1650913E-02  (-0.2000394E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0717310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7191
  0.7191

  free energy =  -0.179901016788E+04  energy without entropy=  -0.179900954054E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    831(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2268: real time      0.2281
  RMM-DIIS:  cpu time      1.1959: real time      1.2046
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6034: real time      1.6144

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.4186116E-03  (-0.4375661E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0718113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8097
  0.8097  0.8097

  free energy =  -0.179901058649E+04  energy without entropy=  -0.179900993226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    831(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      0.8837: real time      0.8905
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2392: real time      1.2484

 eigenvalue-minimisations  :  1276
 total energy-change (2. order) : 0.8403083E-05  (-0.5722785E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0718113 magnetization 

  free energy =  -0.179901057809E+04  energy without entropy=  -0.179900990263E+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      0.5808: real time      0.5842
    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  =     -1799.01057809 eV

  energy  without entropy=    -1799.00990263  energy(sigma->0) =    -1799.01024036
 
 d Force = 0.5079528E-01[-0.180E-01, 0.120E+00]  d Energy = 0.5093409E-01-0.139E-03
 d Force = 0.8775854E+00[ 0.568E+00, 0.119E+01]  d Ewald  = 0.8775915E+00-0.603E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: 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     3.384060    1.091130
  FORCE total and by dimension   18.898924    2.926526
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.010578  see above
  kinetic energy EKIN   =        12.676270
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.334308 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.988
    WAVPRE:  cpu time      0.1845: real time      0.2234
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135935.58 KBytes
  max/ min on nodes  :       6971.24       4337.87

    ORTHCH:  cpu time      0.2217: real time      0.2230
     LOOP+:  cpu time      8.6054: real time      8.7106


--------------------------------------- Iteration    832(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7242: real time      2.7429
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      2.8479: real time      2.8674

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.3052595E-01  (-0.2171008E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0678372 magnetization 

  free energy =  -0.179904111244E+04  energy without entropy=  -0.179904079881E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    832(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      1.0163: real time      1.0233
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4278: real time      1.4371

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1704681E-02  (-0.1981209E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0692976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6963
  0.6963

  free energy =  -0.179904281712E+04  energy without entropy=  -0.179904247099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    832(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2314: real time      0.2343
  RMM-DIIS:  cpu time      1.2096: real time      1.2185
    ORTHCH:  cpu time      0.0567: real time      0.0570
       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      1.6216: real time      1.6346

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4684426E-03  (-0.4837083E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0700582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7366
  0.7366  0.7366

  free energy =  -0.179904328556E+04  energy without entropy=  -0.179904294561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    832(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2330: real time      0.2344
  RMM-DIIS:  cpu time      0.9250: real time      0.9312
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2849: real time      1.2932

 eigenvalue-minimisations  :  1260
 total energy-change (2. order) :-0.1210276E-05  (-0.5587597E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0700582 magnetization 

  free energy =  -0.179904328677E+04  energy without entropy=  -0.179904295437E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0491: real time      0.0494
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6270: real time      0.6306
    FORCOR:  cpu time      0.1004: real time      0.1007
    FORHAR:  cpu time      0.0492: real time      0.0493
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.04328677 eV

  energy  without entropy=    -1799.04295437  energy(sigma->0) =    -1799.04312057
 
 d Force = 0.3259813E-01[-0.372E-01, 0.102E+00]  d Energy = 0.3270869E-01-0.111E-03
 d Force = 0.7672631E+00[ 0.448E+00, 0.109E+01]  d Ewald  = 0.7672452E+00 0.179E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.121729    1.087873
  FORCE total and by dimension   18.842521    3.045754
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.043287  see above
  kinetic energy EKIN   =        12.708651
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.334636 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.991
    WAVPRE:  cpu time      0.1903: real time      0.1985
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135939.99 KBytes
  max/ min on nodes  :       6975.67       4338.36

    ORTHCH:  cpu time      0.2223: real time      0.2235
     LOOP+:  cpu time      8.5629: real time      8.6544


--------------------------------------- Iteration    833(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      2.7157: real time      2.7338
       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      2.8414: real time      2.8603

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.9379140E-02  (-0.2695193E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0671811 magnetization 

  free energy =  -0.179905266470E+04  energy without entropy=  -0.179905252359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    833(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0653
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2289: real time      0.2306
  RMM-DIIS:  cpu time      1.0147: real time      1.0213
    ORTHCH:  cpu time      0.0554: real time      0.0556
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4234: real time      1.4370

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1764955E-02  (-0.1983093E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0675013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6793
  0.6793

  free energy =  -0.179905442966E+04  energy without entropy=  -0.179905430031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    833(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2264: real time      0.2278
  RMM-DIIS:  cpu time      1.2352: real time      1.2436
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0668: real time      0.0671
    MIXING:  cpu time      0.0146: real time      0.0146
    --------------------------------------------
      LOOP:  cpu time      1.6740: real time      1.6849

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4443223E-03  (-0.4542161E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0674446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7719
  0.7719  0.7719

  free energy =  -0.179905487398E+04  energy without entropy=  -0.179905474082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    833(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0888: real time      0.0893
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2280: real time      0.2297
  RMM-DIIS:  cpu time      0.8803: real time      0.8873
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2652: real time      1.2748

 eigenvalue-minimisations  :  1265
 total energy-change (2. order) :-0.9818985E-05  (-0.5981325E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0674446 magnetization 

  free energy =  -0.179905488380E+04  energy without entropy=  -0.179905474587E+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      0.6188: real time      0.6232
    FORCOR:  cpu time      0.1125: real time      0.1129
    FORHAR:  cpu time      0.0699: real time      0.0701
    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  =     -1799.05488380 eV

  energy  without entropy=    -1799.05474587  energy(sigma->0) =    -1799.05481483
 
 d Force = 0.1142739E-01[-0.586E-01, 0.814E-01]  d Energy = 0.1159703E-01-0.170E-03
 d Force = 0.6283236E+00[ 0.300E+00, 0.956E+00]  d Ewald  = 0.6282712E+00 0.524E-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     3.238773    1.088472
  FORCE total and by dimension   18.852887    3.144828
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.054884  see above
  kinetic energy EKIN   =        12.720008
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.334876 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1910: real time      0.1995
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135943.16 KBytes
  max/ min on nodes  :       6979.02       4339.23

    ORTHCH:  cpu time      0.2229: real time      0.2241
     LOOP+:  cpu time      8.6126: real time      8.6857


--------------------------------------- Iteration    834(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7571: real time      2.7752
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8801: real time      2.8991

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1223542E-01  (-0.2626711E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.0643517 magnetization 

  free energy =  -0.179904263856E+04  energy without entropy=  -0.179904258845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    834(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0863: real time      0.0868
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2256: real time      0.2273
  RMM-DIIS:  cpu time      1.0182: real time      1.0253
    ORTHCH:  cpu time      0.0551: real time      0.0553
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4496: real time      1.4594

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1840488E-02  (-0.2032865E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.0654416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6709
  0.6709

  free energy =  -0.179904447905E+04  energy without entropy=  -0.179904442456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    834(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2266: real time      0.2281
  RMM-DIIS:  cpu time      1.2747: real time      1.2836
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0556: real time      0.0558
    MIXING:  cpu time      0.0061: real time      0.0061
    --------------------------------------------
      LOOP:  cpu time      1.6904: real time      1.7020

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4924571E-03  (-0.4991347E-03)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.0660729 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7311
  0.7311  0.7311

  free energy =  -0.179904497150E+04  energy without entropy=  -0.179904491699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    834(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0812: real time      0.0817
    SETDIJ:  cpu time      0.0134: real time      0.0135
    EDDIAG:  cpu time      0.2514: real time      0.2529
  RMM-DIIS:  cpu time      0.8701: real time      0.8760
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2735: real time      1.2816

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.1661836E-04  (-0.5825336E-04)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.0660729 magnetization 

  free energy =  -0.179904498812E+04  energy without entropy=  -0.179904493447E+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      0.5780: real time      0.5821
    FORCOR:  cpu time      0.1007: 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  =     -1799.04498812 eV

  energy  without entropy=    -1799.04493447  energy(sigma->0) =    -1799.04496130
 
 d Force =-0.1013318E-01[-0.797E-01, 0.595E-01]  d Energy =-0.9895675E-02-0.238E-03
 d Force = 0.4702231E+00[ 0.136E+00, 0.804E+00]  d Ewald  = 0.4701465E+00 0.766E-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     3.334874    1.092627
  FORCE total and by dimension   18.924860    3.221007
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.044988  see above
  kinetic energy EKIN   =        12.709942
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.335046 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1839: real time      0.2364
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135952.50 KBytes
  max/ min on nodes  :       6982.52       4338.70

    ORTHCH:  cpu time      0.2238: real time      0.2258
     LOOP+:  cpu time      8.6216: real time      8.7458


--------------------------------------- Iteration    835(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7167: real time      2.7346
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8389: real time      2.8577

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.3171361E-01  (-0.3096039E-02)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.0638112 magnetization 

  free energy =  -0.179901325790E+04  energy without entropy=  -0.179901323850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    835(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      1.0156: real time      1.0228
    ORTHCH:  cpu time      0.0562: real time      0.0565
       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      1.4255: real time      1.4353

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1799079E-02  (-0.1966571E-02)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.0641889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6534
  0.6534

  free energy =  -0.179901505697E+04  energy without entropy=  -0.179901503865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    835(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      1.2119: real time      1.2220
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6206: real time      1.6333

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4386795E-03  (-0.4425030E-03)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.0642614 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7438
  0.7438  0.7438

  free energy =  -0.179901549565E+04  energy without entropy=  -0.179901547675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    835(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2271: real time      0.2286
  RMM-DIIS:  cpu time      0.8751: real time      0.8810
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2302: real time      1.2385

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.1748680E-04  (-0.5612735E-04)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.0642614 magnetization 

  free energy =  -0.179901551314E+04  energy without entropy=  -0.179901549365E+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      0.5798: real time      0.5830
    FORCOR:  cpu time      0.1009: 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  =     -1799.01551314 eV

  energy  without entropy=    -1799.01549365  energy(sigma->0) =    -1799.01550339
 
 d Force =-0.2971397E-01[-0.983E-01, 0.389E-01]  d Energy =-0.2947498E-01-0.239E-03
 d Force = 0.3027481E+00[-0.342E-01, 0.640E+00]  d Ewald  = 0.3026571E+00 0.909E-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     3.407195    1.099590
  FORCE total and by dimension   19.045459    3.271398
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.015513  see above
  kinetic energy EKIN   =        12.680411
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.335102 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1831: real time      0.2214
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135945.52 KBytes
  max/ min on nodes  :       6983.83       4340.36

    ORTHCH:  cpu time      0.2230: real time      0.2242
     LOOP+:  cpu time      8.4429: real time      8.5407


--------------------------------------- Iteration    836(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8199: real time      2.8396
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0658: real time      0.0660
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9592: real time      2.9797

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.4761901E-01  (-0.2324493E-02)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.0627877 magnetization 

  free energy =  -0.179896787665E+04  energy without entropy=  -0.179896786966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    836(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0859: real time      0.0865
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.8648: real time      0.8870
  RMM-DIIS:  cpu time      1.0262: real time      1.0333
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0986: real time      2.1291

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1829597E-02  (-0.1966717E-02)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.0631528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6359
  0.6359

  free energy =  -0.179896970624E+04  energy without entropy=  -0.179896969894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    836(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2269: real time      0.2282
  RMM-DIIS:  cpu time      1.2181: real time      1.2265
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6265: real time      1.6373

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.5313609E-03  (-0.5347999E-03)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.0634169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6960
  0.6960  0.6960

  free energy =  -0.179897023761E+04  energy without entropy=  -0.179897023023E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    836(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0608
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2264: real time      0.2278
  RMM-DIIS:  cpu time      0.8588: real time      0.8648
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2129: real time      1.2221

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.2276733E-04  (-0.5398910E-04)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.0634169 magnetization 

  free energy =  -0.179897026037E+04  energy without entropy=  -0.179897025308E+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      0.5776: real time      0.5810
    FORCOR:  cpu time      0.1007: 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  =     -1798.97026037 eV

  energy  without entropy=    -1798.97025308  energy(sigma->0) =    -1798.97025673
 
 d Force =-0.4549949E-01[-0.113E+00, 0.218E-01]  d Energy =-0.4525277E-01-0.247E-03
 d Force = 0.1352345E+00[-0.203E+00, 0.473E+00]  d Ewald  = 0.1351482E+00 0.863E-04


--------------------------------------------------------------------------------------------------------


    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     3.456253    1.108347
  FORCE total and by dimension   19.197136    3.297136
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.970260  see above
  kinetic energy EKIN   =        12.635173
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.335087 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.003
    WAVPRE:  cpu time      0.1922: real time      0.1992
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135948.53 KBytes
  max/ min on nodes  :       6985.86       4339.77

    ORTHCH:  cpu time      0.2220: real time      0.2232
     LOOP+:  cpu time      9.2322: real time      9.3231


--------------------------------------- Iteration    837(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0603
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      2.8188: real time      2.8384
       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      2.9419: real time      2.9633

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.5858634E-01  (-0.3611488E-02)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.0623354 magnetization 

  free energy =  -0.179891165126E+04  energy without entropy=  -0.179891164844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    837(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2272: real time      0.2285
  RMM-DIIS:  cpu time      1.0170: real time      1.0239
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4229: real time      1.4322

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1946860E-02  (-0.2097269E-02)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.0623233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6588
  0.6588

  free energy =  -0.179891359812E+04  energy without entropy=  -0.179891359549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    837(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2258: real time      0.2289
  RMM-DIIS:  cpu time      1.3106: real time      1.3194
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.7158: real time      1.7288

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4996064E-03  (-0.4995174E-03)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.0621680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7270
  0.7270  0.7270

  free energy =  -0.179891409773E+04  energy without entropy=  -0.179891409505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    837(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2263: real time      0.2276
  RMM-DIIS:  cpu time      0.8763: real time      0.8824
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2314: real time      1.2396

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.2505269E-04  (-0.5966318E-04)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.0621680 magnetization 

  free energy =  -0.179891412278E+04  energy without entropy=  -0.179891412003E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0504
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5801: real time      0.5834
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1798.91412278 eV

  energy  without entropy=    -1798.91412003  energy(sigma->0) =    -1798.91412141
 
 d Force =-0.5635927E-01[-0.122E+00, 0.938E-02]  d Energy =-0.5613759E-01-0.222E-03
 d Force =-0.2462449E-01[-0.362E+00, 0.312E+00]  d Ewald  =-0.2469550E-01 0.710E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0910: real time      0.0917


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.482184    1.117721
  FORCE total and by dimension   19.359501    3.297449
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.914123  see above
  kinetic energy EKIN   =        12.579115
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.335008 eV

  maximum distance moved by ions :      0.95E-03

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.1903: real time      0.2260
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135951.39 KBytes
  max/ min on nodes  :       6983.09       4339.59

    ORTHCH:  cpu time      0.2402: real time      0.2416
     LOOP+:  cpu time      8.6814: real time      8.7801


--------------------------------------- Iteration    838(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8768: real time      2.8968
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9995: real time      3.0203

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.6368586E-01  (-0.3068275E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0613270 magnetization 

  free energy =  -0.179885041187E+04  energy without entropy=  -0.179885041077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    838(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0618
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      1.0205: real time      1.0273
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4281: real time      1.4385

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1719656E-02  (-0.1834860E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0614393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6531
  0.6531

  free energy =  -0.179885213152E+04  energy without entropy=  -0.179885213040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    838(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2273: real time      0.2289
  RMM-DIIS:  cpu time      1.2131: real time      1.2222
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6203: real time      1.6323

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4490067E-03  (-0.4491433E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0615670 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7080
  0.7080  0.7080

  free energy =  -0.179885258053E+04  energy without entropy=  -0.179885257940E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    838(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2249: real time      0.2264
  RMM-DIIS:  cpu time      0.8462: real time      0.8527
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.1993: real time      1.2082

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.2594970E-04  (-0.5143371E-04)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0615670 magnetization 

  free energy =  -0.179885260648E+04  energy without entropy=  -0.179885260536E+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      0.5769: real time      0.5806
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1798.85260648 eV

  energy  without entropy=    -1798.85260536  energy(sigma->0) =    -1798.85260592
 
 d Force =-0.6185609E-01[-0.126E+00, 0.246E-02]  d Energy =-0.6151630E-01-0.340E-03
 d Force =-0.1708048E+00[-0.506E+00, 0.164E+00]  d Ewald  =-0.1708475E+00 0.426E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: 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     3.483489    1.126843
  FORCE total and by dimension   19.517499    3.270977
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.852606  see above
  kinetic energy EKIN   =        12.517567
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.335040 eV

  maximum distance moved by ions :      0.94E-03

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.005
    WAVPRE:  cpu time      0.1846: real time      0.2237
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135971.86 KBytes
  max/ min on nodes  :       6988.05       4342.62

    ORTHCH:  cpu time      0.2222: real time      0.2235
     LOOP+:  cpu time      8.5754: real time      8.6787


--------------------------------------- Iteration    839(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.7437: real time      2.7624
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8689: real time      2.8884

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.6397267E-01  (-0.2904733E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0607746 magnetization 

  free energy =  -0.179878860786E+04  energy without entropy=  -0.179878860737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    839(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.0131: real time      1.0205
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4223: real time      1.4322

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1821973E-02  (-0.1947259E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0607892 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6595
  0.6595

  free energy =  -0.179879042983E+04  energy without entropy=  -0.179879042938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    839(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2266: real time      0.2320
  RMM-DIIS:  cpu time      1.2791: real time      1.2874
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6842: real time      1.6990

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4808452E-03  (-0.4821726E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0607012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6731
  0.6731  0.6731

  free energy =  -0.179879091068E+04  energy without entropy=  -0.179879091021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    839(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2892: real time      0.2907
  RMM-DIIS:  cpu time      0.8781: real time      0.8838
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2938: real time      1.3017

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.2751738E-04  (-0.5359820E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0607012 magnetization 

  free energy =  -0.179879093820E+04  energy without entropy=  -0.179879093772E+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      0.5784: real time      0.5817
    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  =     -1798.79093820 eV

  energy  without entropy=    -1798.79093772  energy(sigma->0) =    -1798.79093796
 
 d Force =-0.6196612E-01[-0.125E+00, 0.848E-03]  d Energy =-0.6166828E-01-0.298E-03
 d Force =-0.2992784E+00[-0.631E+00, 0.325E-01]  d Ewald  =-0.2992856E+00 0.718E-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     3.467475    1.135076
  FORCE total and by dimension   19.660094    3.225641
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.790938  see above
  kinetic energy EKIN   =        12.455889
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.335050 eV

  maximum distance moved by ions :      0.93E-03

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.005
    WAVPRE:  cpu time      0.1938: real time      0.2005
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135981.12 KBytes
  max/ min on nodes  :       6988.23       4342.60

    ORTHCH:  cpu time      0.2230: real time      0.2242
     LOOP+:  cpu time      8.6099: real time      8.6792


--------------------------------------- Iteration    840(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7229: real time      2.7426
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8469: real time      2.8676

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.5911516E-01  (-0.2808931E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0603073 magnetization 

  free energy =  -0.179873179552E+04  energy without entropy=  -0.179873179529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    840(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0660
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.0167: real time      1.0239
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0615: real time      0.0619
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.4393: real time      1.4543

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1705975E-02  (-0.1805383E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0603644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6444
  0.6444

  free energy =  -0.179873350149E+04  energy without entropy=  -0.179873350125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    840(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0861: real time      0.0866
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2690: real time      0.2713
  RMM-DIIS:  cpu time      1.2663: real time      1.2766
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0492: real time      0.0495
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.7421: real time      1.7558

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4407402E-03  (-0.4394041E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0603736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6927
  0.6927  0.6927

  free energy =  -0.179873394223E+04  energy without entropy=  -0.179873394199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    840(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0587
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      0.9032: real time      0.9088
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2591: real time      1.2671

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.2771187E-04  (-0.5016107E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0603736 magnetization 

  free energy =  -0.179873396995E+04  energy without entropy=  -0.179873396971E+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      0.5788: real time      0.5820
    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  =     -1798.73396995 eV

  energy  without entropy=    -1798.73396971  energy(sigma->0) =    -1798.73396983
 
 d Force =-0.5726271E-01[-0.119E+00, 0.455E-02]  d Energy =-0.5696825E-01-0.294E-03
 d Force =-0.4075555E+00[-0.736E+00,-0.793E-01]  d Ewald  =-0.4075283E+00-0.271E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0792: 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     3.429451    1.141879
  FORCE total and by dimension   19.777931    3.157068
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.733970  see above
  kinetic energy EKIN   =        12.398879
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.335091 eV

  maximum distance moved by ions :      0.95E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   326.223
 mean temperature <T/S>/<1/S>  :   326.223

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.005
    WAVPRE:  cpu time      0.1975: real time      0.2413
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135983.83 KBytes
  max/ min on nodes  :       6989.53       4340.82

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.6328: real time      8.7468


--------------------------------------- Iteration    841(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7878: real time      2.8062
       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      2.9098: real time      2.9290

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.5045644E-01  (-0.2595802E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0601595 magnetization 

  free energy =  -0.179868348580E+04  energy without entropy=  -0.179868348566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    841(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0899: real time      0.0904
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      1.0750: real time      1.0848
    ORTHCH:  cpu time      0.0564: real time      0.0567
       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      1.5131: real time      1.5253

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1750918E-02  (-0.1883590E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0600517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6476
  0.6476

  free energy =  -0.179868523671E+04  energy without entropy=  -0.179868523659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    841(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2853: real time      0.2885
  RMM-DIIS:  cpu time      1.2192: real time      1.2274
    ORTHCH:  cpu time      0.0568: real time      0.0571
       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      1.6843: real time      1.6967

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4821498E-03  (-0.4854937E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0598293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6909
  0.6909  0.6909

  free energy =  -0.179868571886E+04  energy without entropy=  -0.179868571873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    841(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2300: real time      0.2319
  RMM-DIIS:  cpu time      0.8585: real time      0.8644
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2167: real time      1.2252

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.2229496E-04  (-0.5236461E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0598293 magnetization 

  free energy =  -0.179868574116E+04  energy without entropy=  -0.179868574102E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5793: real time      0.5828
    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  =     -1798.68574116 eV

  energy  without entropy=    -1798.68574102  energy(sigma->0) =    -1798.68574109
 
 d Force =-0.4854774E-01[-0.109E+00, 0.123E-01]  d Energy =-0.4822879E-01-0.319E-03
 d Force =-0.4946201E+00[-0.819E+00,-0.170E+00]  d Ewald  =-0.4945654E+00-0.547E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.373187    1.147106
  FORCE total and by dimension   19.868461    3.068547
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.685741  see above
  kinetic energy EKIN   =        12.350539
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.335202 eV

  maximum distance moved by ions :      0.95E-03

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
    WAVPRE:  cpu time      0.1929: real time      0.1996
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135988.38 KBytes
  max/ min on nodes  :       6992.94       4338.47

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.6641: real time      8.7344


--------------------------------------- Iteration    842(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7265: real time      2.7452
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8497: real time      2.8694

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.3842162E-01  (-0.3295048E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0595278 magnetization 

  free energy =  -0.179864729724E+04  energy without entropy=  -0.179864729715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    842(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2336: real time      0.2353
  RMM-DIIS:  cpu time      1.0238: real time      1.0304
    ORTHCH:  cpu time      0.0567: real time      0.0570
       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      1.4377: real time      1.4470

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1786071E-02  (-0.1895392E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0597329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6316
  0.6316

  free energy =  -0.179864908331E+04  energy without entropy=  -0.179864908322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    842(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.2212: real time      1.2294
    ORTHCH:  cpu time      0.0562: real time      0.0565
       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      1.6307: real time      1.6414

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4595405E-03  (-0.4590620E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0597455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7303
  0.7303  0.7303

  free energy =  -0.179864954285E+04  energy without entropy=  -0.179864954276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    842(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2300: real time      0.2317
  RMM-DIIS:  cpu time      0.8668: real time      0.8728
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2246: real time      1.2330

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.2906924E-04  (-0.5532243E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0597455 magnetization 

  free energy =  -0.179864957192E+04  energy without entropy=  -0.179864957183E+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      0.5777: real time      0.5816
    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      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.64957192 eV

  energy  without entropy=    -1798.64957183  energy(sigma->0) =    -1798.64957188
 
 d Force =-0.3650512E-01[-0.967E-01, 0.236E-01]  d Energy =-0.3616924E-01-0.336E-03
 d Force =-0.5604919E+00[-0.881E+00,-0.239E+00]  d Ewald  =-0.5604083E+00-0.836E-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     3.303993    1.150639
  FORCE total and by dimension   19.929649    2.967174
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.649572  see above
  kinetic energy EKIN   =        12.314197
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.335375 eV

  maximum distance moved by ions :      0.94E-03

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
    WAVPRE:  cpu time      0.1842: real time      0.2293
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135993.13 KBytes
  max/ min on nodes  :       6996.16       4338.38

    ORTHCH:  cpu time      0.2223: real time      0.2236
     LOOP+:  cpu time      8.4706: real time      8.5746


--------------------------------------- Iteration    843(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.8197: real time      2.8380
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9425: real time      2.9617

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.2383389E-01  (-0.2825707E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0597253 magnetization 

  free energy =  -0.179862570896E+04  energy without entropy=  -0.179862570889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    843(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0830: real time      0.0835
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      1.0176: real time      1.0242
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4513: real time      1.4603

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1649782E-02  (-0.1771940E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0596690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6380
  0.6380

  free energy =  -0.179862735875E+04  energy without entropy=  -0.179862735868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    843(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2344: real time      0.2361
  RMM-DIIS:  cpu time      1.2048: real time      1.2140
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6194: real time      1.6312

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4153678E-03  (-0.4154007E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0594429 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7203
  0.7203  0.7203

  free energy =  -0.179862777411E+04  energy without entropy=  -0.179862777404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    843(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0766
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      0.8595: real time      0.8656
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2322: real time      1.2413

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.2250805E-04  (-0.5139216E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0594429 magnetization 

  free energy =  -0.179862779662E+04  energy without entropy=  -0.179862779655E+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      0.5804: real time      0.5836
    FORCOR:  cpu time      0.0997: real time      0.1000
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.62779662 eV

  energy  without entropy=    -1798.62779655  energy(sigma->0) =    -1798.62779659
 
 d Force =-0.2212472E-01[-0.819E-01, 0.377E-01]  d Energy =-0.2177530E-01-0.349E-03
 d Force =-0.6057954E+00[-0.924E+00,-0.288E+00]  d Ewald  =-0.6056981E+00-0.974E-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     3.267256    1.152419
  FORCE total and by dimension   19.960475    2.850163
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.627797  see above
  kinetic energy EKIN   =        12.292186
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.335611 eV

  maximum distance moved by ions :      0.93E-03

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
    WAVPRE:  cpu time      0.1923: real time      0.2002
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135986.11 KBytes
  max/ min on nodes  :       6997.77       4334.54

    ORTHCH:  cpu time      0.2506: real time      0.2520
     LOOP+:  cpu time      8.6107: real time      8.6770


--------------------------------------- Iteration    844(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0129: real time      0.0130
     EDDAV:  cpu time      2.7215: real time      2.7409
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.8471: real time      2.8674

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.8206848E-02  (-0.2045851E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0589105 magnetization 

  free energy =  -0.179861956726E+04  energy without entropy=  -0.179861956720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    844(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.0225: real time      1.0294
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4332: real time      1.4427

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1749166E-02  (-0.1840879E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0594423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6151
  0.6151

  free energy =  -0.179862131643E+04  energy without entropy=  -0.179862131636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    844(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2322: real time      0.2336
  RMM-DIIS:  cpu time      1.2389: real time      1.2475
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6510: real time      1.6619

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5041292E-03  (-0.5060789E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0596346 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6798
  0.6798  0.6798

  free energy =  -0.179862182056E+04  energy without entropy=  -0.179862182049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    844(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      0.8562: real time      0.8620
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2156: real time      1.2238

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.2852501E-04  (-0.5024918E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0596346 magnetization 

  free energy =  -0.179862184908E+04  energy without entropy=  -0.179862184902E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0502
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6393: real time      0.6429
    FORCOR:  cpu time      0.0993: real time      0.0997
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.62184908 eV

  energy  without entropy=    -1798.62184902  energy(sigma->0) =    -1798.62184905
 
 d Force =-0.6264827E-02[-0.658E-01, 0.533E-01]  d Energy =-0.5947536E-02-0.317E-03
 d Force =-0.6319399E+00[-0.947E+00,-0.317E+00]  d Ewald  =-0.6318389E+00-0.101E-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     3.308825    1.152620
  FORCE total and by dimension   19.963957    2.725867
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.621849  see above
  kinetic energy EKIN   =        12.285985
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.335864 eV

  maximum distance moved by ions :      0.91E-03

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
    WAVPRE:  cpu time      0.1814: real time      0.2274
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135979.72 KBytes
  max/ min on nodes  :       6998.53       4334.10

    ORTHCH:  cpu time      0.2637: real time      0.2650
     LOOP+:  cpu time      8.5738: real time      8.6789


--------------------------------------- Iteration    845(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0627
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7919: real time      2.8111
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9181: real time      2.9381

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.8691998E-02  (-0.3021212E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0600626 magnetization 

  free energy =  -0.179863051256E+04  energy without entropy=  -0.179863051249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    845(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2328: real time      0.2343
  RMM-DIIS:  cpu time      1.0183: real time      1.0252
    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      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4315: real time      1.4418

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1719570E-02  (-0.1828050E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0597894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6702
  0.6702

  free energy =  -0.179863223213E+04  energy without entropy=  -0.179863223206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    845(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    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      1.2155
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6180: real time      1.6289

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4288758E-03  (-0.4287420E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0594761 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7213
  0.7213  0.7213

  free energy =  -0.179863266100E+04  energy without entropy=  -0.179863266093E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    845(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2351: real time      0.2366
  RMM-DIIS:  cpu time      0.8647: real time      0.8708
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2273: real time      1.2356

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.2561794E-04  (-0.5161664E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0594761 magnetization 

  free energy =  -0.179863268662E+04  energy without entropy=  -0.179863268655E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0501
    FORLOC:  cpu time      0.0381: real time      0.0381
    FORNL :  cpu time      0.5797: real time      0.5829
    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      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.63268662 eV

  energy  without entropy=    -1798.63268655  energy(sigma->0) =    -1798.63268659
 
 d Force = 0.1051380E-01[-0.489E-01, 0.699E-01]  d Energy = 0.1083754E-01-0.324E-03
 d Force =-0.6415037E+00[-0.954E+00,-0.329E+00]  d Ewald  =-0.6413916E+00-0.112E-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     3.323708    1.150962
  FORCE total and by dimension   19.935251    2.729916
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.632687  see above
  kinetic energy EKIN   =        12.296504
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.336183 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.1929: real time      0.2002
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135980.41 KBytes
  max/ min on nodes  :       7000.67       4332.78

    ORTHCH:  cpu time      0.2223: real time      0.2235
     LOOP+:  cpu time      8.5348: real time      8.6004


--------------------------------------- Iteration    846(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      2.7673: real time      2.7866
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8905: real time      2.9106

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.2552639E-01  (-0.1978153E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0593013 magnetization 

  free energy =  -0.179865818739E+04  energy without entropy=  -0.179865818730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    846(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2320: real time      0.2340
  RMM-DIIS:  cpu time      1.0190: real time      1.0258
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0498: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4318: real time      1.4417

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1541029E-02  (-0.1620747E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0598951 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6538
  0.6538

  free energy =  -0.179865972842E+04  energy without entropy=  -0.179865972833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    846(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2913: real time      0.2929
  RMM-DIIS:  cpu time      1.2671: real time      1.2757
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7367: real time      1.7480

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4314686E-03  (-0.4341430E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0600756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6385
  0.6385  0.6385

  free energy =  -0.179866015989E+04  energy without entropy=  -0.179866015980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    846(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2273: real time      0.2288
  RMM-DIIS:  cpu time      0.8086: real time      0.8140
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1642: real time      1.1719

 eigenvalue-minimisations  :  1150
 total energy-change (2. order) :-0.2652485E-04  (-0.4311916E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0600756 magnetization 

  free energy =  -0.179866018641E+04  energy without entropy=  -0.179866018632E+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      0.5799: real time      0.5832
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1798.66018641 eV

  energy  without entropy=    -1798.66018632  energy(sigma->0) =    -1798.66018637
 
 d Force = 0.2718730E-01[-0.325E-01, 0.869E-01]  d Energy = 0.2749979E-01-0.312E-03
 d Force =-0.6375311E+00[-0.949E+00,-0.326E+00]  d Ewald  =-0.6374253E+00-0.106E-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     3.312709    1.147187
  FORCE total and by dimension   19.869863    2.743890
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.660186  see above
  kinetic energy EKIN   =        12.323629
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.336557 eV

  maximum distance moved by ions :      0.86E-03

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1838: real time      0.2176
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135983.11 KBytes
  max/ min on nodes  :       7003.16       4330.02

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.5537: real time      8.6466


--------------------------------------- Iteration    847(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.6955: real time      2.7135
       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      2.8196: real time      2.8384

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4077079E-01  (-0.2596153E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0599864 magnetization 

  free energy =  -0.179870093068E+04  energy without entropy=  -0.179870093055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    847(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0660
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2298: real time      0.2311
  RMM-DIIS:  cpu time      1.0587: real time      1.0668
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4694: real time      1.4848

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1695132E-02  (-0.1799266E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0601166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6276
  0.6276

  free energy =  -0.179870262581E+04  energy without entropy=  -0.179870262569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    847(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0590
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2313: real time      0.2333
  RMM-DIIS:  cpu time      1.2656: real time      1.2746
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0666: real time      0.0668
    MIXING:  cpu time      0.0063: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time      1.6964: real time      1.7089

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4609539E-03  (-0.4666064E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0600713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6286
  0.6286  0.6286

  free energy =  -0.179870308677E+04  energy without entropy=  -0.179870308664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    847(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0737: real time      0.0742
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      0.8565: real time      0.8625
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2279: real time      1.2360

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.2377666E-04  (-0.4897133E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0600713 magnetization 

  free energy =  -0.179870311055E+04  energy without entropy=  -0.179870311042E+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      0.5804: real time      0.5836
    FORCOR:  cpu time      0.0995: real time      0.1004
    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  =     -1798.70311055 eV

  energy  without entropy=    -1798.70311042  energy(sigma->0) =    -1798.70311048
 
 d Force = 0.4261495E-01[-0.175E-01, 0.103E+00]  d Energy = 0.4292413E-01-0.309E-03
 d Force =-0.6242768E+00[-0.936E+00,-0.312E+00]  d Ewald  =-0.6241752E+00-0.102E-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     3.275820    1.141257
  FORCE total and by dimension   19.767156    2.742290
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.703111  see above
  kinetic energy EKIN   =        12.366110
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.337000 eV

  maximum distance moved by ions :      0.84E-03

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1937: real time      0.1997
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135981.23 KBytes
  max/ min on nodes  :       7004.18       4331.73

    ORTHCH:  cpu time      0.2225: real time      0.2237
     LOOP+:  cpu time      8.5519: real time      8.6248


--------------------------------------- Iteration    848(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8648: real time      2.8855
       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      2.9894: real time      3.0112

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.5411889E-01  (-0.2521656E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0598042 magnetization 

  free energy =  -0.179875720566E+04  energy without entropy=  -0.179875720546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    848(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0989: real time      0.0996
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2241: real time      0.2255
  RMM-DIIS:  cpu time      1.0624: real time      1.0693
    ORTHCH:  cpu time      0.0566: real time      0.0570
       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      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5043: real time      1.5139

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1511230E-02  (-0.1655832E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0605371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6568
  0.6568

  free energy =  -0.179875871689E+04  energy without entropy=  -0.179875871668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    848(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2245: real time      0.2258
  RMM-DIIS:  cpu time      1.2088: real time      1.2176
    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      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6135: real time      1.6247

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4010805E-03  (-0.4037591E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0608458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7796
  0.7796  0.7796

  free energy =  -0.179875911797E+04  energy without entropy=  -0.179875911776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    848(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2264: real time      0.2277
  RMM-DIIS:  cpu time      0.8623: real time      0.8684
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2166: real time      1.2249

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.1745471E-04  (-0.4900987E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0608458 magnetization 

  free energy =  -0.179875913543E+04  energy without entropy=  -0.179875913523E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0499
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.5775: real time      0.5840
    FORCOR:  cpu time      0.1003: real time      0.1110
    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  =     -1798.75913543 eV

  energy  without entropy=    -1798.75913523  energy(sigma->0) =    -1798.75913533
 
 d Force = 0.5575232E-01[-0.518E-02, 0.117E+00]  d Energy = 0.5602488E-01-0.273E-03
 d Force =-0.6065852E+00[-0.920E+00,-0.293E+00]  d Ewald  =-0.6064845E+00-0.101E-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     3.214273    1.133282
  FORCE total and by dimension   19.629017    2.720331
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.759135  see above
  kinetic energy EKIN   =        12.421656
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.337479 eV

  maximum distance moved by ions :      0.82E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1857: real time      0.2199
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135989.60 KBytes
  max/ min on nodes  :       7005.05       4329.16

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.6516: real time      8.7608


--------------------------------------- Iteration    849(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7278: real time      2.7480
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8517: real time      2.8728

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.6373545E-01  (-0.2538048E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0611189 magnetization 

  free energy =  -0.179882285342E+04  energy without entropy=  -0.179882285306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    849(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2304: real time      0.2317
  RMM-DIIS:  cpu time      1.0205: real time      1.0274
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4298: real time      1.4392

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1589780E-02  (-0.1769374E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0612826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6714
  0.6714

  free energy =  -0.179882444320E+04  energy without entropy=  -0.179882444285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    849(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2298: real time      0.2314
  RMM-DIIS:  cpu time      1.2006: real time      1.2089
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6104: real time      1.6213

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4144644E-03  (-0.4176802E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0611598 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7594
  0.7594  0.7594

  free energy =  -0.179882485766E+04  energy without entropy=  -0.179882485732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    849(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      0.8672: real time      0.8730
    ORTHCH:  cpu time      0.0561: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2245: real time      1.2334

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.1265729E-04  (-0.5049208E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0611598 magnetization 

  free energy =  -0.179882487032E+04  energy without entropy=  -0.179882486997E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0490: real time      0.0492
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5819: real time      0.5851
    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  =     -1798.82487032 eV

  energy  without entropy=    -1798.82486997  energy(sigma->0) =    -1798.82487015
 
 d Force = 0.6548197E-01[ 0.358E-02, 0.127E+00]  d Energy = 0.6573489E-01-0.253E-03
 d Force =-0.5897932E+00[-0.905E+00,-0.274E+00]  d Ewald  =-0.5896968E+00-0.964E-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     3.126707    1.123444
  FORCE total and by dimension   19.458628    2.681917
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.824870  see above
  kinetic energy EKIN   =        12.486868
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.338003 eV

  maximum distance moved by ions :      0.82E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1919: real time      0.1988
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135986.14 KBytes
  max/ min on nodes  :       7006.31       4328.04

    ORTHCH:  cpu time      0.2217: real time      0.2230
     LOOP+:  cpu time      8.4552: real time      8.5237


--------------------------------------- Iteration    850(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0865: real time      0.0871
    SETDIJ:  cpu time      0.0191: real time      0.0191
     EDDAV:  cpu time      2.8942: real time      2.9134
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.0539: real time      3.0740

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.6845085E-01  (-0.2847517E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0608059 magnetization 

  free energy =  -0.179889330852E+04  energy without entropy=  -0.179889330789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    850(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0810: real time      0.0815
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2268: real time      0.2282
  RMM-DIIS:  cpu time      1.0366: real time      1.0436
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4635: real time      1.4729

 eigenvalue-minimisations  :  1525
 total energy-change (2. order) :-0.1941035E-02  (-0.2073625E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0618001 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6525
  0.6525

  free energy =  -0.179889524955E+04  energy without entropy=  -0.179889524889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    850(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      1.2180: real time      1.2265
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6264: real time      1.6376

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.5340570E-03  (-0.5318887E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0621145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7628
  0.7628  0.7628

  free energy =  -0.179889578361E+04  energy without entropy=  -0.179889578296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    850(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0613
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      0.8740: real time      0.8799
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2294: real time      1.2384

 eigenvalue-minimisations  :  1255
 total energy-change (2. order) :-0.3486143E-04  (-0.5813745E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0621145 magnetization 

  free energy =  -0.179889581847E+04  energy without entropy=  -0.179889581783E+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      0.6078: real time      0.6119
    FORCOR:  cpu time      0.1024: real time      0.1029
    FORHAR:  cpu time      0.0649: real time      0.0651
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.89581847 eV

  energy  without entropy=    -1798.89581783  energy(sigma->0) =    -1798.89581815
 
 d Force = 0.7074152E-01[ 0.750E-02, 0.134E+00]  d Energy = 0.7094815E-01-0.207E-03
 d Force =-0.5788365E+00[-0.898E+00,-0.260E+00]  d Ewald  =-0.5787526E+00-0.840E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0850: 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     3.016260    1.112213
  FORCE total and by dimension   19.264096    2.628621
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.895818  see above
  kinetic energy EKIN   =        12.557292
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.338526 eV

  maximum distance moved by ions :      0.83E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   320.047
 mean temperature <T/S>/<1/S>  :   320.047

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.2209: real time      0.2470
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135986.13 KBytes
  max/ min on nodes  :       7008.71       4326.02

    ORTHCH:  cpu time      0.2227: real time      0.2241
     LOOP+:  cpu time      8.7935: real time      8.8805


--------------------------------------- Iteration    851(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7064: real time      2.7245
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.8301: real time      2.8490

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.6889676E-01  (-0.3242962E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0627671 magnetization 

  free energy =  -0.179896468037E+04  energy without entropy=  -0.179896467917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    851(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2306: real time      0.2319
  RMM-DIIS:  cpu time      1.0464: real time      1.0533
    ORTHCH:  cpu time      0.0555: real time      0.0559
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4568: real time      1.4663

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1826699E-02  (-0.1963604E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0629652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7118
  0.7118

  free energy =  -0.179896650707E+04  energy without entropy=  -0.179896650585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    851(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2261: real time      0.2278
  RMM-DIIS:  cpu time      1.2200: real time      1.2284
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6263: real time      1.6377

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4881019E-03  (-0.4824638E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0627766 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7117
  0.7117  0.7117

  free energy =  -0.179896699517E+04  energy without entropy=  -0.179896699397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    851(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      0.9346: real time      0.9415
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2935: real time      1.3027

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.3105954E-04  (-0.5539180E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0627766 magnetization 

  free energy =  -0.179896702623E+04  energy without entropy=  -0.179896702504E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0485: real time      0.0487
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6129: real time      0.6162
    FORCOR:  cpu time      0.1034: real time      0.1038
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.96702623 eV

  energy  without entropy=    -1798.96702504  energy(sigma->0) =    -1798.96702563
 
 d Force = 0.7092020E-01[ 0.647E-02, 0.135E+00]  d Energy = 0.7120776E-01-0.288E-03
 d Force =-0.5777680E+00[-0.901E+00,-0.254E+00]  d Ewald  =-0.5776903E+00-0.778E-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     2.881527    1.100283
  FORCE total and by dimension   19.057459    2.558830
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.967026  see above
  kinetic energy EKIN   =        12.627874
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.339153 eV

  maximum distance moved by ions :      0.86E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.2117: real time      0.2216
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135987.03 KBytes
  max/ min on nodes  :       7009.05       4323.04

    ORTHCH:  cpu time      0.2222: real time      0.2234
     LOOP+:  cpu time      8.5966: real time      8.6666


--------------------------------------- Iteration    852(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.6941: real time      2.7136
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0491: real time      0.0494
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8182: real time      2.8385

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.6352168E-01  (-0.2672576E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0629004 magnetization 

  free energy =  -0.179903051685E+04  energy without entropy=  -0.179903051456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    852(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0610
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2326: real time      0.2340
  RMM-DIIS:  cpu time      1.0182: real time      1.0250
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4304: real time      1.4406

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1833077E-02  (-0.1912065E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0637960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6568
  0.6568

  free energy =  -0.179903234993E+04  energy without entropy=  -0.179903234757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    852(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0609
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.2221: real time      1.2305
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6316: real time      1.6424

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.5130076E-03  (-0.5100897E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0641072 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6410
  0.6410  0.6410

  free energy =  -0.179903286294E+04  energy without entropy=  -0.179903286062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    852(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      0.8532: real time      0.8592
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2117: real time      1.2198

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.3766907E-04  (-0.5215174E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0641072 magnetization 

  free energy =  -0.179903290061E+04  energy without entropy=  -0.179903289831E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5775: real time      0.5809
    FORCOR:  cpu time      0.1006: real time      0.1011
    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  =     -1799.03290061 eV

  energy  without entropy=    -1799.03289831  energy(sigma->0) =    -1799.03289946
 
 d Force = 0.6560653E-01[-0.411E-03, 0.132E+00]  d Energy = 0.6587438E-01-0.268E-03
 d Force =-0.5893004E+00[-0.918E+00,-0.261E+00]  d Ewald  =-0.5892324E+00-0.680E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0791


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.731205    1.088339
  FORCE total and by dimension   18.850581    2.477398
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0104

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.032901  see above
  kinetic energy EKIN   =        12.693150
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.339750 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1849: real time      0.2244
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135990.07 KBytes
  max/ min on nodes  :       7008.10       4321.24

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.4211: real time      8.5335


--------------------------------------- Iteration    853(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7441: real time      2.7631
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.8680: real time      2.8881

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.5311140E-01  (-0.3528389E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0650577 magnetization 

  free energy =  -0.179908597434E+04  energy without entropy=  -0.179908596996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    853(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2301: real time      0.2317
  RMM-DIIS:  cpu time      1.0631: real time      1.0699
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4740: real time      1.4834

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1895164E-02  (-0.2008758E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0652195 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6534
  0.6534

  free energy =  -0.179908786950E+04  energy without entropy=  -0.179908786508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    853(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2291: real time      0.2320
  RMM-DIIS:  cpu time      1.2695: real time      1.2779
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6776: real time      1.6899

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4907503E-03  (-0.4873092E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0651911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6788
  0.6788  0.6788

  free energy =  -0.179908836025E+04  energy without entropy=  -0.179908835590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    853(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2267: real time      0.2282
  RMM-DIIS:  cpu time      0.8718: real time      0.8779
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2262: real time      1.2345

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.3085582E-04  (-0.5586868E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0651911 magnetization 

  free energy =  -0.179908839111E+04  energy without entropy=  -0.179908838679E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0501
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5802: real time      0.5834
    FORCOR:  cpu time      0.1010: real time      0.1015
    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  =     -1799.08839111 eV

  energy  without entropy=    -1799.08838679  energy(sigma->0) =    -1799.08838895
 
 d Force = 0.5516213E-01[-0.118E-01, 0.122E+00]  d Energy = 0.5549050E-01-0.328E-03
 d Force =-0.6143818E+00[-0.947E+00,-0.282E+00]  d Ewald  =-0.6143324E+00-0.493E-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     2.564571    1.077310
  FORCE total and by dimension   18.659556    2.380121
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.088391  see above
  kinetic energy EKIN   =        12.748023
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.340369 eV

  maximum distance moved by ions :      0.92E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1923: real time      0.1993
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135985.76 KBytes
  max/ min on nodes  :       7009.50       4317.25

    ORTHCH:  cpu time      0.2225: real time      0.2239
     LOOP+:  cpu time      8.5842: real time      8.6514


--------------------------------------- Iteration    854(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7346: real time      2.7533
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8579: real time      2.8774

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.3822968E-01  (-0.3104487E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0658136 magnetization 

  free energy =  -0.179912658993E+04  energy without entropy=  -0.179912658202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    854(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0650
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2875: real time      0.2891
  RMM-DIIS:  cpu time      1.0445: real time      1.0523
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5122: real time      1.5267

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1979589E-02  (-0.2091416E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0666859 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6141
  0.6141

  free energy =  -0.179912856952E+04  energy without entropy=  -0.179912856129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    854(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2335: real time      0.2352
  RMM-DIIS:  cpu time      1.2690: real time      1.2775
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6819: real time      1.6932

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.5565431E-03  (-0.5546202E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0670875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7148
  0.7148  0.7148

  free energy =  -0.179912912607E+04  energy without entropy=  -0.179912911797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    854(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2323: real time      0.2337
  RMM-DIIS:  cpu time      0.8733: real time      0.8795
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2334: real time      1.2417

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.3385965E-04  (-0.5889725E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0670875 magnetization 

  free energy =  -0.179912915993E+04  energy without entropy=  -0.179912915200E+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      0.5783: real time      0.5816
    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  =     -1799.12915993 eV

  energy  without entropy=    -1799.12915200  energy(sigma->0) =    -1799.12915596
 
 d Force = 0.4048902E-01[-0.274E-01, 0.108E+00]  d Energy = 0.4076882E-01-0.280E-03
 d Force =-0.6518061E+00[-0.988E+00,-0.315E+00]  d Ewald  =-0.6517765E+00-0.296E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0947: real time      0.0953


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.479295    1.068030
  FORCE total and by dimension   18.498825    2.276549
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.129160  see above
  kinetic energy EKIN   =        12.788291
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.340869 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1856: real time      0.2520
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135985.80 KBytes
  max/ min on nodes  :       7010.84       4315.98

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.6344: real time      8.7651


--------------------------------------- Iteration    855(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7962: real time      2.8147
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9199: real time      2.9393

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2019106E-01  (-0.3715216E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0684044 magnetization 

  free energy =  -0.179914931713E+04  energy without entropy=  -0.179914930303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    855(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0904: real time      0.0910
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2485: real time      0.2501
  RMM-DIIS:  cpu time      1.0614: real time      1.0686
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5197: real time      1.5296

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2061165E-02  (-0.2193128E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0686085 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6189
  0.6189

  free energy =  -0.179915137829E+04  energy without entropy=  -0.179915136381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    855(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      1.2151: real time      1.2239
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6248: real time      1.6362

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.5422077E-03  (-0.5406139E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0685740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7309
  0.7309  0.7309

  free energy =  -0.179915192050E+04  energy without entropy=  -0.179915190628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    855(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      0.8867: real time      0.8930
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2433: real time      1.2518

 eigenvalue-minimisations  :  1274
 total energy-change (2. order) :-0.2954483E-04  (-0.6334417E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0685740 magnetization 

  free energy =  -0.179915195005E+04  energy without entropy=  -0.179915193605E+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      0.5807: real time      0.5839
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1799.15195005 eV

  energy  without entropy=    -1799.15193605  energy(sigma->0) =    -1799.15194305
 
 d Force = 0.2253219E-01[-0.459E-01, 0.910E-01]  d Energy = 0.2279012E-01-0.258E-03
 d Force =-0.6986439E+00[-0.104E+01,-0.359E+00]  d Ewald  =-0.6986266E+00-0.173E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.386355    1.060752
  FORCE total and by dimension   18.372768    2.186270
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.151950  see above
  kinetic energy EKIN   =        12.810680
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.341270 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1931: real time      0.2003
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135977.09 KBytes
  max/ min on nodes  :       7010.57       4313.72

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.6481: real time      8.7163


--------------------------------------- Iteration    856(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7349: real time      2.7545
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8581: real time      2.8784

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.4780884E-03  (-0.3747695E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0699180 magnetization 

  free energy =  -0.179915239859E+04  energy without entropy=  -0.179915237481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    856(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2333: real time      0.2347
  RMM-DIIS:  cpu time      1.0163: real time      1.0233
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4295: real time      1.4389

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2010430E-02  (-0.2117902E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0703821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5946
  0.5946

  free energy =  -0.179915440902E+04  energy without entropy=  -0.179915438482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    856(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.2081: real time      1.2169
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6177: real time      1.6291

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.5304301E-03  (-0.5274444E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0705160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7371
  0.7371  0.7371

  free energy =  -0.179915493945E+04  energy without entropy=  -0.179915491558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    856(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      0.8764: real time      0.8848
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2352: real time      1.2457

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.3569439E-04  (-0.6185687E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0705160 magnetization 

  free energy =  -0.179915497514E+04  energy without entropy=  -0.179915495159E+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      0.6103: real time      0.6138
    FORCOR:  cpu time      0.1086: real time      0.1090
    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  =     -1799.15497514 eV

  energy  without entropy=    -1799.15495159  energy(sigma->0) =    -1799.15496337
 
 d Force = 0.2775496E-02[-0.658E-01, 0.714E-01]  d Energy = 0.3025098E-02-0.250E-03
 d Force =-0.7504176E+00[-0.109E+01,-0.410E+00]  d Ewald  =-0.7504152E+00-0.243E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.482644    1.055919
  FORCE total and by dimension   18.289056    2.192092
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.154975  see above
  kinetic energy EKIN   =        12.813405
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.341570 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1842: real time      0.2290
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135972.63 KBytes
  max/ min on nodes  :       7008.56       4311.46

    ORTHCH:  cpu time      0.2237: real time      0.2251
     LOOP+:  cpu time      8.5089: real time      8.6165


--------------------------------------- Iteration    857(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0136: real time      0.0137
     EDDAV:  cpu time      2.7751: real time      2.7930
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9020: real time      2.9207

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1974967E-01  (-0.3858910E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0723317 magnetization 

  free energy =  -0.179913518978E+04  energy without entropy=  -0.179913515243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    857(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0853: real time      0.0858
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2304: real time      0.2320
  RMM-DIIS:  cpu time      1.0171: real time      1.0238
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4530: real time      1.4623

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.2206028E-02  (-0.2313639E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0724210 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6605
  0.6605

  free energy =  -0.179913739581E+04  energy without entropy=  -0.179913735746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    857(   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      1.2164: real time      1.2256
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6282: real time      1.6398

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.6233790E-03  (-0.6150510E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0723560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7024
  0.7024  0.7024

  free energy =  -0.179913801918E+04  energy without entropy=  -0.179913798127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    857(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0718: real time      0.0730
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      0.8702: real time      0.8766
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2402: real time      1.2499

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) :-0.4233711E-04  (-0.6453667E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0723560 magnetization 

  free energy =  -0.179913806152E+04  energy without entropy=  -0.179913802389E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0626: real time      0.0629
    FORLOC:  cpu time      0.0569: real time      0.0571
    FORNL :  cpu time      0.5790: real time      0.5830
    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  =     -1799.13806152 eV

  energy  without entropy=    -1799.13802389  energy(sigma->0) =    -1799.13804271
 
 d Force =-0.1717857E-01[-0.854E-01, 0.511E-01]  d Energy =-0.1691362E-01-0.265E-03
 d Force =-0.8019805E+00[-0.114E+01,-0.461E+00]  d Ewald  =-0.8019880E+00 0.751E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.568470    1.053260
  FORCE total and by dimension   18.242992    2.250993
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.138062  see above
  kinetic energy EKIN   =        12.796259
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.341802 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1925: real time      0.1999
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135957.34 KBytes
  max/ min on nodes  :       7008.35       4309.12

    ORTHCH:  cpu time      0.2225: real time      0.2238
     LOOP+:  cpu time      8.5923: real time      8.6586


--------------------------------------- Iteration    858(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.6728: real time      2.6916
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.7951: real time      2.8147

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.3838698E-01  (-0.4295181E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0740689 magnetization 

  free energy =  -0.179909963221E+04  energy without entropy=  -0.179909957481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    858(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      1.0704: real time      1.0775
    ORTHCH:  cpu time      0.0546: real time      0.0549
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4790: real time      1.4886

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2189942E-02  (-0.2263362E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0744337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6832
  0.6832

  free energy =  -0.179910182215E+04  energy without entropy=  -0.179910176309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    858(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.2072: real time      1.2161
    ORTHCH:  cpu time      0.0552: real time      0.0554
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6169: real time      1.6281

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.5590229E-03  (-0.5487132E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0745912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6805
  0.6805  0.6805

  free energy =  -0.179910238117E+04  energy without entropy=  -0.179910232283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    858(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2928: real time      0.2947
  RMM-DIIS:  cpu time      0.8820: real time      0.8881
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.3029: real time      1.3116

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.5088629E-04  (-0.6416579E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0745912 magnetization 

  free energy =  -0.179910243206E+04  energy without entropy=  -0.179910237418E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0777: real time      0.0780
    FORLOC:  cpu time      0.0421: real time      0.0422
    FORNL :  cpu time      0.5972: real time      0.6008
    FORCOR:  cpu time      0.0999: real time      0.1003
    FORHAR:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.10243206 eV

  energy  without entropy=    -1799.10237418  energy(sigma->0) =    -1799.10240312
 
 d Force =-0.3587743E-01[-0.103E+00, 0.317E-01]  d Energy =-0.3562946E-01-0.248E-03
 d Force =-0.8477577E+00[-0.119E+01,-0.509E+00]  d Ewald  =-0.8477687E+00 0.110E-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     2.621088    1.052728
  FORCE total and by dimension   18.233784    2.285294
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.102432  see above
  kinetic energy EKIN   =        12.760490
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.341942 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1845: real time      0.2309
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135959.02 KBytes
  max/ min on nodes  :       7007.10       4310.11

    ORTHCH:  cpu time      0.2224: real time      0.2237
     LOOP+:  cpu time      8.5724: real time      8.6800


--------------------------------------- Iteration    859(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7187: real time      2.7375
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8423: real time      2.8619

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5423903E-01  (-0.3025387E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0768367 magnetization 

  free energy =  -0.179904814214E+04  energy without entropy=  -0.179904805732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    859(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0615
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.0171: real time      1.0240
    ORTHCH:  cpu time      0.0565: 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      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4263: real time      1.4369

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1890721E-02  (-0.1966602E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0766870 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6755
  0.6755

  free energy =  -0.179905003286E+04  energy without entropy=  -0.179904994779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    859(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      1.2197: real time      1.2282
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6274: real time      1.6384

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5204409E-03  (-0.5131902E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0765280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6253
  0.6253  0.6253

  free energy =  -0.179905055331E+04  energy without entropy=  -0.179905046887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    859(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2271: real time      0.2285
  RMM-DIIS:  cpu time      0.8529: real time      0.8594
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2075: real time      1.2161

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.4049086E-04  (-0.5312852E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0765280 magnetization 

  free energy =  -0.179905059380E+04  energy without entropy=  -0.179905050956E+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      0.5806: real time      0.5840
    FORCOR:  cpu time      0.1015: real time      0.1018
    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  =     -1799.05059380 eV

  energy  without entropy=    -1799.05050956  energy(sigma->0) =    -1799.05055168
 
 d Force =-0.5215589E-01[-0.119E+00, 0.145E-01]  d Energy =-0.5183826E-01-0.318E-03
 d Force =-0.8824380E+00[-0.122E+01,-0.547E+00]  d Ewald  =-0.8824515E+00 0.135E-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     2.636841    1.053966
  FORCE total and by dimension   18.255224    2.291849
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.050594  see above
  kinetic energy EKIN   =        12.708498
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.342096 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1909: real time      0.1987
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135946.12 KBytes
  max/ min on nodes  :       7006.13       4308.84

    ORTHCH:  cpu time      0.2229: real time      0.2241
     LOOP+:  cpu time      8.4416: real time      8.5099


--------------------------------------- Iteration    860(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.6844: real time      2.7045
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8110: real time      2.8319

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.6737577E-01  (-0.3472960E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0785220 magnetization 

  free energy =  -0.179898317753E+04  energy without entropy=  -0.179898306023E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    860(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0120
    EDDIAG:  cpu time      0.2331: real time      0.2349
  RMM-DIIS:  cpu time      1.1193: real time      1.1272
    ORTHCH:  cpu time      0.0878: real time      0.0882
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0487: real time      0.0489
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5630: real time      1.5739

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2001167E-02  (-0.2081598E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0787041 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6162
  0.6162

  free energy =  -0.179898517870E+04  energy without entropy=  -0.179898505967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    860(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2447: real time      0.2462
  RMM-DIIS:  cpu time      1.2116: real time      1.2207
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0499: real time      0.0503
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6354: real time      1.6473

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.5077609E-03  (-0.4999502E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0788181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6373
  0.6373  0.6373

  free energy =  -0.179898568646E+04  energy without entropy=  -0.179898556801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    860(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      0.8621: real time      0.8686
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2229: real time      1.2317

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.4148239E-04  (-0.5915975E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0788181 magnetization 

  free energy =  -0.179898572794E+04  energy without entropy=  -0.179898561016E+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      0.5774: real time      0.5813
    FORCOR:  cpu time      0.1006: real time      0.1050
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.98572794 eV

  energy  without entropy=    -1798.98561016  energy(sigma->0) =    -1798.98566905
 
 d Force =-0.6521096E-01[-0.131E+00, 0.471E-03]  d Energy =-0.6486585E-01-0.345E-03
 d Force =-0.9016268E+00[-0.123E+01,-0.570E+00]  d Ewald  =-0.9016353E+00 0.842E-05


--------------------------------------------------------------------------------------------------------


    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     2.616859    1.056444
  FORCE total and by dimension   18.298139    2.271858
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.985728  see above
  kinetic energy EKIN   =        12.643489
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.342239 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   329.608
 mean temperature <T/S>/<1/S>  :   329.608

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1918: real time      0.2352
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135939.51 KBytes
  max/ min on nodes  :       7010.29       4310.43

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.5688: real time      8.6807


--------------------------------------- Iteration    861(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.8437: real time      2.8622
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9666: real time      2.9858

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.7648410E-01  (-0.2175784E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0808867 magnetization 

  free energy =  -0.179890920236E+04  energy without entropy=  -0.179890904518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    861(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0848: real time      0.0914
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2902: real time      0.2924
  RMM-DIIS:  cpu time      1.0195: real time      1.0263
    ORTHCH:  cpu time      0.0700: real time      0.0707
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0816: real time      0.0820
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.5622: real time      1.5789

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1811640E-02  (-0.1902817E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0807337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5703
  0.5703

  free energy =  -0.179891101400E+04  energy without entropy=  -0.179891085611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    861(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2968: real time      0.2983
  RMM-DIIS:  cpu time      1.2228: real time      1.2312
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6998: real time      1.7106

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5226836E-03  (-0.5236938E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0806530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6669
  0.6669  0.6669

  free energy =  -0.179891153669E+04  energy without entropy=  -0.179891137952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    861(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2310: real time      0.2326
  RMM-DIIS:  cpu time      0.8566: real time      0.8623
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2159: real time      1.2238

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.2768135E-04  (-0.5160729E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0806530 magnetization 

  free energy =  -0.179891156437E+04  energy without entropy=  -0.179891140743E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6430: real time      0.6464
    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  =     -1798.91156437 eV

  energy  without entropy=    -1798.91140743  energy(sigma->0) =    -1798.91148590
 
 d Force =-0.7447944E-01[-0.139E+00,-0.996E-02]  d Energy =-0.7416357E-01-0.316E-03
 d Force =-0.9021802E+00[-0.123E+01,-0.576E+00]  d Ewald  =-0.9021862E+00 0.600E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.563471    1.059718
  FORCE total and by dimension   18.354858    2.226857
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.911564  see above
  kinetic energy EKIN   =        12.569227
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.342338 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1914: real time      0.1997
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135932.67 KBytes
  max/ min on nodes  :       7008.32       4310.34

    ORTHCH:  cpu time      0.2245: real time      0.2257
     LOOP+:  cpu time      8.8452: real time      8.9197


--------------------------------------- Iteration    862(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.9089: real time      2.9295
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0315: real time      3.0530

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.8189679E-01  (-0.2851109E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0824755 magnetization 

  free energy =  -0.179882963990E+04  energy without entropy=  -0.179882943933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    862(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0846: real time      0.0851
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2250: real time      0.2263
  RMM-DIIS:  cpu time      1.0183: real time      1.0257
    ORTHCH:  cpu time      0.0565: real time      0.0568
       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      1.4484: real time      1.4581

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1835316E-02  (-0.1961837E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0825053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6218
  0.6218

  free energy =  -0.179883147522E+04  energy without entropy=  -0.179883127158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    862(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2266: real time      0.2286
  RMM-DIIS:  cpu time      1.2047: real time      1.2247
    ORTHCH:  cpu time      0.0556: real time      0.0558
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6115: real time      1.6345

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.5052421E-03  (-0.5053825E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0825569 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7457
  0.7457  0.7457

  free energy =  -0.179883198046E+04  energy without entropy=  -0.179883177758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    862(   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      0.8671: real time      0.8730
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2222: real time      1.2302

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.2425251E-04  (-0.5632371E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0825569 magnetization 

  free energy =  -0.179883200471E+04  energy without entropy=  -0.179883180205E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5789: real time      0.5823
    FORCOR:  cpu time      0.0997: real time      0.1000
    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  =     -1798.83200471 eV

  energy  without entropy=    -1798.83180205  energy(sigma->0) =    -1798.83190338
 
 d Force =-0.7988794E-01[-0.143E+00,-0.163E-01]  d Energy =-0.7955966E-01-0.328E-03
 d Force =-0.8820958E+00[-0.120E+01,-0.562E+00]  d Ewald  =-0.8820940E+00-0.184E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.479971    1.063447
  FORCE total and by dimension   18.419450    2.159574
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.832005  see above
  kinetic energy EKIN   =        12.489556
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.342449 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1913: real time      0.1992
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135948.91 KBytes
  max/ min on nodes  :       7008.44       4310.96

    ORTHCH:  cpu time      0.2232: real time      0.2244
     LOOP+:  cpu time      8.6502: real time      8.7314


--------------------------------------- Iteration    863(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time      2.6746: real time      2.6929
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.7984: real time      2.8175

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.8368721E-01  (-0.3056450E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0843285 magnetization 

  free energy =  -0.179874829325E+04  energy without entropy=  -0.179874804026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    863(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2332: real time      0.2346
  RMM-DIIS:  cpu time      1.0173: real time      1.0239
    ORTHCH:  cpu time      0.0554: real time      0.0556
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0497: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4295: real time      1.4387

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1830206E-02  (-0.1931434E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0841645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6471
  0.6471

  free energy =  -0.179875012346E+04  energy without entropy=  -0.179874987182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    863(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2320: real time      0.2334
  RMM-DIIS:  cpu time      1.2106: real time      1.2197
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6218: real time      1.6333

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4749757E-03  (-0.4712125E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0840304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7265
  0.7265  0.7265

  free energy =  -0.179875059843E+04  energy without entropy=  -0.179875034784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    863(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      0.8753: real time      0.8813
    ORTHCH:  cpu time      0.1174: real time      0.1177
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2954: real time      1.3036

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.3385040E-04  (-0.5788007E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0840304 magnetization 

  free energy =  -0.179875063228E+04  energy without entropy=  -0.179875038077E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0584: real time      0.0587
    FORLOC:  cpu time      0.0400: real time      0.0402
    FORNL :  cpu time      0.5836: real time      0.5869
    FORCOR:  cpu time      0.1350: real time      0.1354
    FORHAR:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.75063228 eV

  energy  without entropy=    -1798.75038077  energy(sigma->0) =    -1798.75050653
 
 d Force =-0.8171353E-01[-0.144E+00,-0.190E-01]  d Energy =-0.8137243E-01-0.341E-03
 d Force =-0.8407999E+00[-0.115E+01,-0.527E+00]  d Ewald  =-0.8408005E+00 0.560E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0947: real time      0.0950


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.370481    1.067457
  FORCE total and by dimension   18.488890    2.083042
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.750632  see above
  kinetic energy EKIN   =        12.408047
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.342585 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1838: real time      0.2203
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135956.98 KBytes
  max/ min on nodes  :       7007.73       4311.72

    ORTHCH:  cpu time      0.2224: real time      0.2236
     LOOP+:  cpu time      8.5434: real time      8.6391


--------------------------------------- Iteration    864(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7450: real time      2.7635
       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      2.8680: real time      2.8873

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.8204265E-01  (-0.2629952E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0853755 magnetization 

  free energy =  -0.179866855579E+04  energy without entropy=  -0.179866825452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    864(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0797: real time      0.0802
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2304: real time      0.2318
  RMM-DIIS:  cpu time      1.0145: real time      1.0210
    ORTHCH:  cpu time      0.0568: real time      0.0575
       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      1.4454: real time      1.4549

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1727742E-02  (-0.1822650E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0854231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6817
  0.6817

  free energy =  -0.179867028353E+04  energy without entropy=  -0.179866998117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    864(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2323: real time      0.2337
  RMM-DIIS:  cpu time      1.2139: real time      1.2221
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6258: real time      1.6364

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4493120E-03  (-0.4449805E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0854321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6458
  0.6458  0.6458

  free energy =  -0.179867073284E+04  energy without entropy=  -0.179867043007E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    864(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0613
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      0.8886: real time      0.8952
    ORTHCH:  cpu time      0.0547: real time      0.0550
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.2488: real time      1.2588

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.3315738E-04  (-0.4991283E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0854321 magnetization 

  free energy =  -0.179867076600E+04  energy without entropy=  -0.179867046270E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0379: real time      0.0381
    FORNL :  cpu time      0.5772: real time      0.5810
    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  =     -1798.67076600 eV

  energy  without entropy=    -1798.67046270  energy(sigma->0) =    -1798.67061435
 
 d Force =-0.8016792E-01[-0.142E+00,-0.183E-01]  d Energy =-0.7986629E-01-0.302E-03
 d Force =-0.7790104E+00[-0.109E+01,-0.472E+00]  d Ewald  =-0.7790082E+00-0.217E-05


--------------------------------------------------------------------------------------------------------


    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     2.241962    1.071508
  FORCE total and by dimension   18.559070    2.078969
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.670766  see above
  kinetic energy EKIN   =        12.328062
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.342704 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1913: real time      0.1996
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135949.14 KBytes
  max/ min on nodes  :       7007.30       4310.48

    ORTHCH:  cpu time      0.2220: real time      0.2233
     LOOP+:  cpu time      8.5233: real time      8.5917


--------------------------------------- Iteration    865(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7661: real time      2.7846
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8928: real time      2.9122

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.7781794E-01  (-0.2723845E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0868634 magnetization 

  free energy =  -0.179859291490E+04  energy without entropy=  -0.179859255940E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    865(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2311: real time      0.2325
  RMM-DIIS:  cpu time      1.0175: real time      1.0243
    ORTHCH:  cpu time      0.0540: real time      0.0542
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4259: real time      1.4351

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1936232E-02  (-0.2016487E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0864955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6554
  0.6554

  free energy =  -0.179859485113E+04  energy without entropy=  -0.179859449675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    865(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      1.2473: real time      1.2574
    ORTHCH:  cpu time      0.0582: real time      0.0586
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6599: real time      1.6726

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.5205614E-03  (-0.5186099E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0862938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6062
  0.6062  0.6062

  free energy =  -0.179859537170E+04  energy without entropy=  -0.179859501738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    865(   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      0.2332
  RMM-DIIS:  cpu time      0.8913: real time      0.8974
    ORTHCH:  cpu time      0.0548: real time      0.0551
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.2507: real time      1.2590

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.3907552E-04  (-0.5501707E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0862938 magnetization 

  free energy =  -0.179859541077E+04  energy without entropy=  -0.179859505607E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0380: real time      0.0380
    FORNL :  cpu time      0.5808: real time      0.5841
    FORCOR:  cpu time      0.1000: real time      0.1043
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.59541077 eV

  energy  without entropy=    -1798.59505607  energy(sigma->0) =    -1798.59523342
 
 d Force =-0.7562904E-01[-0.137E+00,-0.145E-01]  d Energy =-0.7535523E-01-0.274E-03
 d Force =-0.6985471E+00[-0.100E+01,-0.397E+00]  d Ewald  =-0.6985565E+00 0.938E-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     2.102393    1.075630
  FORCE total and by dimension   18.630462    2.033729
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.595411  see above
  kinetic energy EKIN   =        12.252592
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.342818 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1838: real time      0.2207
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135945.09 KBytes
  max/ min on nodes  :       7006.24       4311.63

    ORTHCH:  cpu time      0.2227: real time      0.2240
     LOOP+:  cpu time      8.5578: real time      8.6588


--------------------------------------- Iteration    866(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7156: real time      2.7340
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8394: real time      2.8587

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.7083261E-01  (-0.3599494E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0867997 magnetization 

  free energy =  -0.179852453909E+04  energy without entropy=  -0.179852413535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    866(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0613
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.0195: real time      1.0269
    ORTHCH:  cpu time      0.0565: real time      0.0569
       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      1.4296: real time      1.4407

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2078876E-02  (-0.2192125E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0869968 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6537
  0.6537

  free energy =  -0.179852661796E+04  energy without entropy=  -0.179852621421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    866(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2288: real time      0.2304
  RMM-DIIS:  cpu time      1.2058: real time      1.2158
    ORTHCH:  cpu time      0.0555: real time      0.0561
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6140: real time      1.6269

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.5633372E-03  (-0.5599800E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0871014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6844
  0.6844  0.6844

  free energy =  -0.179852718130E+04  energy without entropy=  -0.179852677739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    866(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      0.8766: real time      0.8832
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2316: real time      1.2407

 eigenvalue-minimisations  :  1260
 total energy-change (2. order) :-0.3965996E-04  (-0.6425663E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0871014 magnetization 

  free energy =  -0.179852722096E+04  energy without entropy=  -0.179852681686E+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      0.5776: real time      0.5811
    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  =     -1798.52722096 eV

  energy  without entropy=    -1798.52681686  energy(sigma->0) =    -1798.52701891
 
 d Force =-0.6853604E-01[-0.129E+00,-0.799E-02]  d Energy =-0.6818981E-01-0.346E-03
 d Force =-0.6020362E+00[-0.898E+00,-0.306E+00]  d Ewald  =-0.6020606E+00 0.244E-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     2.185444    1.079481
  FORCE total and by dimension   18.697159    1.946643
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.527221  see above
  kinetic energy EKIN   =        12.184184
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.343037 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1893: real time      0.1984
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135945.45 KBytes
  max/ min on nodes  :       7008.51       4311.34

    ORTHCH:  cpu time      0.2229: real time      0.2241
     LOOP+:  cpu time      8.4466: real time      8.5187


--------------------------------------- Iteration    867(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.7555: real time      2.7749
       DOS:  cpu time      0.0010: 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      2.8791: real time      2.8994

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.6160071E-01  (-0.4018530E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0876447 magnetization 

  free energy =  -0.179846558059E+04  energy without entropy=  -0.179846513409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    867(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.0628: real time      1.0698
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4744: real time      1.4838

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2015408E-02  (-0.2136621E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0873336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6285
  0.6285

  free energy =  -0.179846759600E+04  energy without entropy=  -0.179846715305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    867(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2325: real time      0.2340
  RMM-DIIS:  cpu time      1.2002: real time      1.2086
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6124: real time      1.6233

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5053352E-03  (-0.5015242E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0871482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7349
  0.7349  0.7349

  free energy =  -0.179846810133E+04  energy without entropy=  -0.179846765913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    867(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2328: real time      0.2343
  RMM-DIIS:  cpu time      0.8766: real time      0.8828
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2376: real time      1.2460

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) :-0.3328400E-04  (-0.6383419E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0871482 magnetization 

  free energy =  -0.179846813462E+04  energy without entropy=  -0.179846769186E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0497
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5804: real time      0.5836
    FORCOR:  cpu time      0.1002: 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  =     -1798.46813462 eV

  energy  without entropy=    -1798.46769186  energy(sigma->0) =    -1798.46791324
 
 d Force =-0.5936951E-01[-0.119E+00, 0.721E-03]  d Energy =-0.5908634E-01-0.283E-03
 d Force =-0.4933139E+00[-0.785E+00,-0.202E+00]  d Ewald  =-0.4933606E+00 0.467E-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     2.419894    1.083156
  FORCE total and by dimension   18.760804    1.970711
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.468135  see above
  kinetic energy EKIN   =        12.124911
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.343224 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1835: real time      0.2461
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135948.58 KBytes
  max/ min on nodes  :       7007.16       4313.63

    ORTHCH:  cpu time      0.2224: real time      0.2236
     LOOP+:  cpu time      8.5325: real time      8.6550


--------------------------------------- Iteration    868(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8217: real time      2.8484
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9475: real time      2.9750

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.5069092E-01  (-0.2960679E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0863148 magnetization 

  free energy =  -0.179841741041E+04  energy without entropy=  -0.179841694092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    868(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0641
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2279: real time      0.2295
  RMM-DIIS:  cpu time      1.0632: real time      1.0708
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0488: real time      0.0491
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4699: real time      1.4845

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1940243E-02  (-0.2045373E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0868040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5898
  0.5898

  free energy =  -0.179841935066E+04  energy without entropy=  -0.179841887788E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    868(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2262: real time      0.2277
  RMM-DIIS:  cpu time      1.2116: real time      1.2202
    ORTHCH:  cpu time      0.0565: real time      0.0568
       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      1.6169: real time      1.6281

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.5322637E-03  (-0.5296749E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0871275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7052
  0.7052  0.7052

  free energy =  -0.179841988292E+04  energy without entropy=  -0.179841941117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    868(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2281: real time      0.2297
  RMM-DIIS:  cpu time      0.9341: real time      0.9403
    ORTHCH:  cpu time      0.0555: real time      0.0557
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2905: real time      1.2991

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.2937995E-04  (-0.5738348E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0871275 magnetization 

  free energy =  -0.179841991230E+04  energy without entropy=  -0.179841944057E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0746: real time      0.0749
    FORLOC:  cpu time      0.0396: real time      0.0397
    FORNL :  cpu time      0.5798: real time      0.5830
    FORCOR:  cpu time      0.1004: real time      0.1007
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.41991230 eV

  energy  without entropy=    -1798.41944057  energy(sigma->0) =    -1798.41967644
 
 d Force =-0.4845755E-01[-0.108E+00, 0.111E-01]  d Energy =-0.4822232E-01-0.235E-03
 d Force =-0.3766285E+00[-0.664E+00,-0.893E-01]  d Ewald  =-0.3766991E+00 0.706E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0789


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.655641    1.086521
  FORCE total and by dimension   18.819090    2.210169
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.419912  see above
  kinetic energy EKIN   =        12.076514
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.343398 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1899: real time      0.2026
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135943.04 KBytes
  max/ min on nodes  :       7004.38       4315.12

    ORTHCH:  cpu time      0.2222: real time      0.2235
     LOOP+:  cpu time      8.6844: real time      8.7711


--------------------------------------- Iteration    869(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8534: real time      2.8738
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9775: real time      2.9987

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.3841255E-01  (-0.3321017E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0862218 magnetization 

  free energy =  -0.179838147037E+04  energy without entropy=  -0.179838098197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    869(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0842: real time      0.0848
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.0142: real time      1.0220
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4483: real time      1.4586

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1809708E-02  (-0.1908936E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0863249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5978
  0.5978

  free energy =  -0.179838328007E+04  energy without entropy=  -0.179838279462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    869(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      1.2030: real time      1.2118
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6147: real time      1.6260

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4494440E-03  (-0.4462840E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0863949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7374
  0.7374  0.7374

  free energy =  -0.179838372952E+04  energy without entropy=  -0.179838324661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    869(   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      0.2353
  RMM-DIIS:  cpu time      0.8635: real time      0.8699
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2250: real time      1.2336

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.2977096E-04  (-0.5699941E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0863949 magnetization 

  free energy =  -0.179838375929E+04  energy without entropy=  -0.179838327742E+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      0.5799: real time      0.5835
    FORCOR:  cpu time      0.1004: 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  =     -1798.38375929 eV

  energy  without entropy=    -1798.38327742  energy(sigma->0) =    -1798.38351835
 
 d Force =-0.3638639E-01[-0.958E-01, 0.230E-01]  d Energy =-0.3615301E-01-0.233E-03
 d Force =-0.2572100E+00[-0.542E+00, 0.274E-01]  d Ewald  =-0.2573083E+00 0.983E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0723: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.872375    1.089446
  FORCE total and by dimension   18.869754    2.524686
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.383759  see above
  kinetic energy EKIN   =        12.040150
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.343609 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1845: real time      0.2140
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135932.28 KBytes
  max/ min on nodes  :       7005.41       4317.70

    ORTHCH:  cpu time      0.2240: real time      0.2252
     LOOP+:  cpu time      8.5923: real time      8.6901


--------------------------------------- Iteration    870(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7155: real time      2.7349
       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      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8393: real time      2.8596

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2549276E-01  (-0.2424759E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0844691 magnetization 

  free energy =  -0.179835823676E+04  energy without entropy=  -0.179835776264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    870(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      1.0186: real time      1.0260
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4302: real time      1.4401

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1619160E-02  (-0.1705742E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0851719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6644
  0.6644

  free energy =  -0.179835985592E+04  energy without entropy=  -0.179835937491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    870(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      1.2133: real time      1.2255
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6206: real time      1.6354

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4269752E-03  (-0.4242275E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0855329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7194
  0.7194  0.7194

  free energy =  -0.179836028289E+04  energy without entropy=  -0.179835980595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    870(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2276: real time      0.2291
  RMM-DIIS:  cpu time      0.9234: real time      0.9294
    ORTHCH:  cpu time      0.0559: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2789: real time      1.2875

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.2906144E-04  (-0.4813623E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0855329 magnetization 

  free energy =  -0.179836031195E+04  energy without entropy=  -0.179835983720E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1038: real time      0.1041
    FORLOC:  cpu time      0.2971: real time      0.2979
    FORNL :  cpu time      0.8037: real time      0.8147
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1798.36031195 eV

  energy  without entropy=    -1798.35983720  energy(sigma->0) =    -1798.36007458
 
 d Force =-0.2369484E-01[-0.828E-01, 0.354E-01]  d Energy =-0.2344734E-01-0.248E-03
 d Force =-0.1407159E+00[-0.424E+00, 0.143E+00]  d Ewald  =-0.1408380E+00 0.122E-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     3.053169    1.091403
  FORCE total and by dimension   18.903658    2.791353
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.360312  see above
  kinetic energy EKIN   =        12.016426
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.343886 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   316.929
 mean temperature <T/S>/<1/S>  :   316.929

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1973: real time      0.2130
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135932.38 KBytes
  max/ min on nodes  :       7004.98       4320.07

    ORTHCH:  cpu time      0.2243: real time      0.2255
     LOOP+:  cpu time      9.0508: real time      9.1400


--------------------------------------- Iteration    871(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7202: real time      2.7393
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8439: real time      2.8638

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1303273E-01  (-0.2272318E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0831356 magnetization 

  free energy =  -0.179834725017E+04  energy without entropy=  -0.179834679981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    871(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0903: real time      0.0908
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      1.0250: real time      1.0335
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4659: real time      1.4771

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1803855E-02  (-0.1879499E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0836431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6990
  0.6990

  free energy =  -0.179834905402E+04  energy without entropy=  -0.179834860695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    871(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.2948: real time      1.3045
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0733: real time      0.0738
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7287: real time      1.7411

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.5087139E-03  (-0.5077865E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0839366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6641
  0.6641  0.6641

  free energy =  -0.179834956273E+04  energy without entropy=  -0.179834911823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    871(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0620
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2260: real time      0.2276
  RMM-DIIS:  cpu time      0.8384: real time      0.8450
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1937: real time      1.2039

 eigenvalue-minimisations  :  1201
 total energy-change (2. order) :-0.3440302E-04  (-0.4875574E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0839366 magnetization 

  free energy =  -0.179834959714E+04  energy without entropy=  -0.179834915398E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0501
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5786: real time      0.5819
    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  =     -1798.34959714 eV

  energy  without entropy=    -1798.34915398  energy(sigma->0) =    -1798.34937556
 
 d Force =-0.1094278E-01[-0.701E-01, 0.482E-01]  d Energy =-0.1071482E-01-0.228E-03
 d Force =-0.3349243E-01[-0.317E+00, 0.250E+00]  d Ewald  =-0.3363175E-01 0.139E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.195448    1.092351
  FORCE total and by dimension   18.920067    3.007454
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.349597  see above
  kinetic energy EKIN   =        12.005398
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.344199 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1873: real time      0.2012
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135935.16 KBytes
  max/ min on nodes  :       7003.88       4323.00

    ORTHCH:  cpu time      0.2227: real time      0.2240
     LOOP+:  cpu time      8.5635: real time      8.6431


--------------------------------------- Iteration    872(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7401: real time      2.7592
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8642: real time      2.8842

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1297995E-02  (-0.3288943E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0810284 magnetization 

  free energy =  -0.179834826474E+04  energy without entropy=  -0.179834786688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    872(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0689
    SETDIJ:  cpu time      0.0164: real time      0.0165
    EDDIAG:  cpu time      1.0662: real time      1.0707
  RMM-DIIS:  cpu time      1.0615: real time      1.0707
    ORTHCH:  cpu time      0.0563: real time      0.0567
       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      2.3206: real time      2.3354

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2006457E-02  (-0.2071400E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0818467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6936
  0.6936

  free energy =  -0.179835027120E+04  energy without entropy=  -0.179834987294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    872(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2841: real time      0.2856
  RMM-DIIS:  cpu time      1.2255: real time      1.2341
    ORTHCH:  cpu time      0.0548: real time      0.0551
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6886: real time      1.6999

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.5270823E-03  (-0.5194443E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0823507 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6339
  0.6339  0.6339

  free energy =  -0.179835079828E+04  energy without entropy=  -0.179835040196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    872(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2301: real time      0.2314
  RMM-DIIS:  cpu time      0.8746: real time      0.8814
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2322: real time      1.2410

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.4759297E-04  (-0.5909984E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0823507 magnetization 

  free energy =  -0.179835084587E+04  energy without entropy=  -0.179835045136E+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      0.5782: real time      0.5814
    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  =     -1798.35084587 eV

  energy  without entropy=    -1798.35045136  energy(sigma->0) =    -1798.35064862
 
 d Force = 0.1033076E-02[-0.582E-01, 0.603E-01]  d Energy = 0.1248734E-02-0.216E-03
 d Force = 0.5780587E-01[-0.227E+00, 0.343E+00]  d Ewald  = 0.5766173E-01 0.144E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0754


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.341349    1.091822
  FORCE total and by dimension   18.910918    3.149194
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.350846  see above
  kinetic energy EKIN   =        12.006282
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.344564 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1840: real time      0.2276
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135946.00 KBytes
  max/ min on nodes  :       7004.38       4326.84

    ORTHCH:  cpu time      0.2224: real time      0.2238
     LOOP+:  cpu time      9.4316: real time      9.5395


--------------------------------------- Iteration    873(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7231: real time      2.7418
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8456: real time      2.8652

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.9240711E-02  (-0.3120453E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0791927 magnetization 

  free energy =  -0.179836003899E+04  energy without entropy=  -0.179835970240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    873(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0619
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2325: real time      0.2338
  RMM-DIIS:  cpu time      1.0165: real time      1.0238
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4294: real time      1.4400

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1921293E-02  (-0.1997348E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0797564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5892
  0.5892

  free energy =  -0.179836196028E+04  energy without entropy=  -0.179836163105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    873(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2277: real time      0.2293
  RMM-DIIS:  cpu time      1.2172: real time      1.2255
    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      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6247: real time      1.6357

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.5206513E-03  (-0.5182754E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0800524 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5983
  0.5983  0.5983

  free energy =  -0.179836248093E+04  energy without entropy=  -0.179836215186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    873(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2286: real time      0.2299
  RMM-DIIS:  cpu time      0.8591: real time      0.8649
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2155: real time      1.2234

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.3645588E-04  (-0.5380428E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0800524 magnetization 

  free energy =  -0.179836251739E+04  energy without entropy=  -0.179836218863E+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      0.5792: real time      0.5831
    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  =     -1798.36251739 eV

  energy  without entropy=    -1798.36218863  energy(sigma->0) =    -1798.36235301
 
 d Force = 0.1140073E-01[-0.481E-01, 0.709E-01]  d Energy = 0.1167152E-01-0.271E-03
 d Force = 0.1264276E+00[-0.162E+00, 0.415E+00]  d Ewald  = 0.1262956E+00 0.132E-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     3.414756    1.089498
  FORCE total and by dimension   18.870662    3.218008
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.362517  see above
  kinetic energy EKIN   =        12.017465
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.345053 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1855: real time      0.2252
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135954.65 KBytes
  max/ min on nodes  :       7002.79       4328.75

    ORTHCH:  cpu time      0.2224: real time      0.2236
     LOOP+:  cpu time      8.4490: real time      8.5494


--------------------------------------- Iteration    874(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8047: real time      2.8231
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.9296: real time      2.9489

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1685352E-01  (-0.3437802E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0762875 magnetization 

  free energy =  -0.179837933445E+04  energy without entropy=  -0.179837907593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    874(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2328: real time      0.2343
  RMM-DIIS:  cpu time      1.0205: real time      1.0276
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4333: real time      1.4430

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1850174E-02  (-0.1975944E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0773775 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5804
  0.5804

  free energy =  -0.179838118463E+04  energy without entropy=  -0.179838092139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    874(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2342: real time      0.2379
  RMM-DIIS:  cpu time      1.2070: real time      1.2153
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6205: real time      1.6335

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4796565E-03  (-0.4791254E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0779373 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7813
  0.7813  0.7813

  free energy =  -0.179838166428E+04  energy without entropy=  -0.179838140199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    874(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2313: real time      0.2329
  RMM-DIIS:  cpu time      0.8795: real time      0.8857
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2381: real time      1.2468

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.2697830E-04  (-0.6168768E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0779373 magnetization 

  free energy =  -0.179838169126E+04  energy without entropy=  -0.179838143142E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0500
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5768: real time      0.5800
    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      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.38169126 eV

  energy  without entropy=    -1798.38143142  energy(sigma->0) =    -1798.38156134
 
 d Force = 0.1893534E-01[-0.414E-01, 0.793E-01]  d Energy = 0.1917387E-01-0.239E-03
 d Force = 0.1661699E+00[-0.127E+00, 0.459E+00]  d Ewald  = 0.1660400E+00 0.130E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.409121    1.085826
  FORCE total and by dimension   18.807062    3.206175
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.381691  see above
  kinetic energy EKIN   =        12.036125
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.345567 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.2042: real time      0.2173
    FEWALD:  cpu time      0.0202: real time      0.0203

 real space projection operators:
  total allocation   :     135947.95 KBytes
  max/ min on nodes  :       7000.63       4331.49

    ORTHCH:  cpu time      0.2263: real time      0.2276
     LOOP+:  cpu time      8.5845: real time      8.6599


--------------------------------------- Iteration    875(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8856: real time      2.9060
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0107: real time      3.0320

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2022306E-01  (-0.3089035E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0740500 magnetization 

  free energy =  -0.179840188735E+04  energy without entropy=  -0.179840169224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    875(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0649
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2291: real time      0.2304
  RMM-DIIS:  cpu time      1.0164: real time      1.0234
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4252: real time      1.4392

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1939529E-02  (-0.2061335E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0749982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5962
  0.5962

  free energy =  -0.179840382687E+04  energy without entropy=  -0.179840363179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    875(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      1.2555: real time      1.2641
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6626: real time      1.6735

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.5186585E-03  (-0.5148739E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0754392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7551
  0.7551  0.7551

  free energy =  -0.179840434553E+04  energy without entropy=  -0.179840415195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    875(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2281: real time      0.2294
  RMM-DIIS:  cpu time      0.8801: real time      0.8862
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2362: real time      1.2444

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) :-0.3206408E-04  (-0.6304260E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0754392 magnetization 

  free energy =  -0.179840437760E+04  energy without entropy=  -0.179840418531E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0487: real time      0.0492
    FORNL :  cpu time      0.6262: real time      0.6298
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0499: real time      0.0673
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.40437760 eV

  energy  without entropy=    -1798.40418531  energy(sigma->0) =    -1798.40428145
 
 d Force = 0.2244516E-01[-0.389E-01, 0.838E-01]  d Energy = 0.2268634E-01-0.241E-03
 d Force = 0.1718773E+00[-0.127E+00, 0.471E+00]  d Ewald  = 0.1717700E+00 0.107E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.326034    1.080707
  FORCE total and by dimension   18.718399    3.115716
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.404378  see above
  kinetic energy EKIN   =        12.058247
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.346131 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1839: real time      0.2212
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135941.20 KBytes
  max/ min on nodes  :       7001.25       4334.70

    ORTHCH:  cpu time      0.2717: real time      0.2731
     LOOP+:  cpu time      8.7732: real time      8.8965


--------------------------------------- Iteration    876(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7230: real time      2.7421
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8465: real time      2.8664

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1882581E-01  (-0.3132080E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0714006 magnetization 

  free energy =  -0.179842317134E+04  energy without entropy=  -0.179842303684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    876(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0799: real time      0.0806
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      1.1042: real time      1.1197
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5333: real time      1.5515

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2064377E-02  (-0.2140244E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0724364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5954
  0.5954

  free energy =  -0.179842523572E+04  energy without entropy=  -0.179842510149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    876(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      1.2220: real time      1.2306
    ORTHCH:  cpu time      0.0565: real time      0.0570
       DOS:  cpu time      0.0006: 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      1.6289: real time      1.6403

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.5899005E-03  (-0.5824652E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0729643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6737
  0.6737  0.6737

  free energy =  -0.179842582562E+04  energy without entropy=  -0.179842569151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    876(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      0.8657: real time      0.8719
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2244: real time      1.2330

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.4269575E-04  (-0.6241804E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0729643 magnetization 

  free energy =  -0.179842586832E+04  energy without entropy=  -0.179842573441E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0504
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5764: real time      0.5805
    FORCOR:  cpu time      0.1021: real time      0.1026
    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  =     -1798.42586832 eV

  energy  without entropy=    -1798.42573441  energy(sigma->0) =    -1798.42580136
 
 d Force = 0.2116918E-01[-0.414E-01, 0.837E-01]  d Energy = 0.2149072E-01-0.322E-03
 d Force = 0.1402541E+00[-0.165E+00, 0.446E+00]  d Ewald  = 0.1401714E+00 0.827E-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     3.174610    1.074921
  FORCE total and by dimension   18.618172    2.953662
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.425868  see above
  kinetic energy EKIN   =        12.079077
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.346791 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1917: real time      0.1994
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135949.62 KBytes
  max/ min on nodes  :       7001.11       4337.75

    ORTHCH:  cpu time      0.2229: real time      0.2241
     LOOP+:  cpu time      8.5699: real time      8.6472


--------------------------------------- Iteration    877(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.6737: real time      2.6915
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.7973: real time      2.8159

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1251428E-01  (-0.3726050E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0689534 magnetization 

  free energy =  -0.179843833990E+04  energy without entropy=  -0.179843825064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    877(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2298: real time      0.2317
  RMM-DIIS:  cpu time      1.0187: real time      1.0256
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4277: real time      1.4375

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2070275E-02  (-0.2162945E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0698950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7311
  0.7311

  free energy =  -0.179844041018E+04  energy without entropy=  -0.179844032223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    877(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2454: real time      0.2469
  RMM-DIIS:  cpu time      1.2747: real time      1.2832
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6985: real time      1.7096

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.5433992E-03  (-0.5317111E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0703245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7318
  0.7318  0.7318

  free energy =  -0.179844095358E+04  energy without entropy=  -0.179844086564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    877(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2269: real time      0.2283
  RMM-DIIS:  cpu time      0.8661: real time      0.8722
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2215: real time      1.2298

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.5030938E-04  (-0.6571514E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0703245 magnetization 

  free energy =  -0.179844100389E+04  energy without entropy=  -0.179844091583E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0501
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5793: real time      0.5827
    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  =     -1798.44100389 eV

  energy  without entropy=    -1798.44091583  energy(sigma->0) =    -1798.44095986
 
 d Force = 0.1483456E-01[-0.489E-01, 0.785E-01]  d Energy = 0.1513557E-01-0.301E-03
 d Force = 0.7057848E-01[-0.242E+00, 0.383E+00]  d Ewald  = 0.7051794E-01 0.605E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: 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     2.964716    1.069115
  FORCE total and by dimension   18.517619    2.730434
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.441004  see above
  kinetic energy EKIN   =        12.093582
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.347421 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1845: real time      0.2126
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135946.72 KBytes
  max/ min on nodes  :       7002.04       4338.48

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.4769: real time      8.5690


--------------------------------------- Iteration    878(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7474: real time      2.7662
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8720: real time      2.8917

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1410012E-02  (-0.2445720E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0665246 magnetization 

  free energy =  -0.179844236359E+04  energy without entropy=  -0.179844230756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    878(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0800: real time      0.0805
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.0456: real time      1.0525
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4736: real time      1.4831

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1874832E-02  (-0.1959002E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0676364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7253
  0.7253

  free energy =  -0.179844423842E+04  energy without entropy=  -0.179844418228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    878(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2277: real time      0.2303
  RMM-DIIS:  cpu time      1.2235: real time      1.2317
    ORTHCH:  cpu time      0.0569: real time      0.0571
       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      1.6304: real time      1.6429

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5190995E-03  (-0.5145710E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0681021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6405
  0.6405  0.6405

  free energy =  -0.179844475752E+04  energy without entropy=  -0.179844470143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    878(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0620
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2268: real time      0.2282
  RMM-DIIS:  cpu time      0.8469: real time      0.8525
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2026: real time      1.2116

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.4239324E-04  (-0.5462031E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0681021 magnetization 

  free energy =  -0.179844479992E+04  energy without entropy=  -0.179844474390E+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      0.6127: real time      0.6161
    FORCOR:  cpu time      0.5346: real time      0.5360
    FORHAR:  cpu time      0.2127: real time      0.2132
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.44479992 eV

  energy  without entropy=    -1798.44474390  energy(sigma->0) =    -1798.44477191
 
 d Force = 0.3502809E-02[-0.614E-01, 0.684E-01]  d Energy = 0.3796027E-02-0.293E-03
 d Force =-0.3536089E-01[-0.353E+00, 0.283E+00]  d Ewald  =-0.3540673E-01 0.458E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: 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     2.708722    1.064308
  FORCE total and by dimension   18.434347    2.455229
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.444800  see above
  kinetic energy EKIN   =        12.096805
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.347994 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.989
    WAVPRE:  cpu time      0.2036: real time      0.2158
    FEWALD:  cpu time      0.0118: real time      0.0118

 real space projection operators:
  total allocation   :     135946.66 KBytes
  max/ min on nodes  :       7003.48       4339.97

    ORTHCH:  cpu time      0.2630: real time      0.2644
     LOOP+:  cpu time      9.2024: real time      9.2816


--------------------------------------- Iteration    879(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      4.1703: real time      4.1938
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0499: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.2936: real time      4.3181

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1427957E-01  (-0.2926576E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0653472 magnetization 

  free energy =  -0.179843047796E+04  energy without entropy=  -0.179843044332E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    879(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      1.0173: real time      1.0250
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4280: real time      1.4381

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1910248E-02  (-0.1975182E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0656658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6199
  0.6199

  free energy =  -0.179843238820E+04  energy without entropy=  -0.179843235421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    879(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2260: real time      0.2274
  RMM-DIIS:  cpu time      1.2150: real time      1.2241
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6200: real time      1.6314

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4881745E-03  (-0.4849233E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0657632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5740
  0.5740  0.5740

  free energy =  -0.179843287638E+04  energy without entropy=  -0.179843284215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    879(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2300: real time      0.2313
  RMM-DIIS:  cpu time      0.8485: real time      0.8548
    ORTHCH:  cpu time      0.0576: real time      0.0578
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2085: real time      1.2169

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.4258358E-04  (-0.5544872E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0657632 magnetization 

  free energy =  -0.179843291896E+04  energy without entropy=  -0.179843288458E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0490: real time      0.0493
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5796: real time      0.5828
    FORCOR:  cpu time      0.1009: 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  =     -1798.43291896 eV

  energy  without entropy=    -1798.43288458  energy(sigma->0) =    -1798.43290177
 
 d Force =-0.1225233E-01[-0.781E-01, 0.536E-01]  d Energy =-0.1188095E-01-0.371E-03
 d Force =-0.1727266E+00[-0.496E+00, 0.150E+00]  d Ewald  =-0.1727519E+00 0.253E-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     2.556701    1.061236
  FORCE total and by dimension   18.381150    2.194061
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.432919  see above
  kinetic energy EKIN   =        12.084351
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.348568 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1846: real time      0.2358
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135945.74 KBytes
  max/ min on nodes  :       7002.36       4340.16

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      9.8797: real time      9.9969


--------------------------------------- Iteration    880(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.6646: real time      2.6837
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.7891: real time      2.8090

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.3311554E-01  (-0.2968979E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0627716 magnetization 

  free energy =  -0.179839976084E+04  energy without entropy=  -0.179839973998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    880(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0623
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      1.0167: real time      1.0236
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4263: real time      1.4365

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1873300E-02  (-0.1970561E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0636105 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5649
  0.5649

  free energy =  -0.179840163414E+04  energy without entropy=  -0.179840161308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    880(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2260: real time      0.2274
  RMM-DIIS:  cpu time      1.2158: real time      1.2258
    ORTHCH:  cpu time      0.0561: real time      0.0564
       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      1.6216: real time      1.6342

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4649710E-03  (-0.4633192E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0640058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6980
  0.6980  0.6980

  free energy =  -0.179840209911E+04  energy without entropy=  -0.179840207795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    880(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2271: real time      0.2285
  RMM-DIIS:  cpu time      0.8956: real time      0.9021
    ORTHCH:  cpu time      0.0602: real time      0.0605
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2540: real time      1.2627

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.2995471E-04  (-0.5817604E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0640058 magnetization 

  free energy =  -0.179840212906E+04  energy without entropy=  -0.179840210792E+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      0.6432: real time      0.6468
    FORCOR:  cpu time      0.0999: real time      0.1002
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.40212906 eV

  energy  without entropy=    -1798.40210792  energy(sigma->0) =    -1798.40211849
 
 d Force =-0.3118662E-01[-0.976E-01, 0.353E-01]  d Energy =-0.3078990E-01-0.397E-03
 d Force =-0.3336934E+00[-0.659E+00,-0.813E-02]  d Ewald  =-0.3337121E+00 0.187E-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     2.548134    1.060706
  FORCE total and by dimension   18.371971    2.136853
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.402129  see above
  kinetic energy EKIN   =        12.053072
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.349058 eV

  maximum distance moved by ions :      0.20E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   311.859
 mean temperature <T/S>/<1/S>  :   311.859

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.1925: real time      0.2431
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135944.30 KBytes
  max/ min on nodes  :       7001.70       4341.57

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.4920: real time      8.6041


--------------------------------------- Iteration    881(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time      2.6827: real time      2.7011
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8077: real time      2.8268

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.5370259E-01  (-0.2726245E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0616845 magnetization 

  free energy =  -0.179834839652E+04  energy without entropy=  -0.179834838360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    881(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.0195: real time      1.0262
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4274: real time      1.4369

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1983479E-02  (-0.2102647E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0621087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5574
  0.5574

  free energy =  -0.179835038000E+04  energy without entropy=  -0.179835036712E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    881(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2256: real time      0.2270
  RMM-DIIS:  cpu time      1.2410: real time      1.2496
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6482: real time      1.6592

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.5474774E-03  (-0.5485370E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0622609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7486
  0.7486  0.7486

  free energy =  -0.179835092748E+04  energy without entropy=  -0.179835091456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    881(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2255: real time      0.2269
  RMM-DIIS:  cpu time      0.9703: real time      0.9792
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3228: real time      1.3340

 eigenvalue-minimisations  :  1274
 total energy-change (2. order) :-0.2962939E-04  (-0.6434925E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0622609 magnetization 

  free energy =  -0.179835095711E+04  energy without entropy=  -0.179835094414E+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      0.6250: real time      0.6295
    FORCOR:  cpu time      0.1369: real time      0.1408
    FORHAR:  cpu time      0.0518: real time      0.0519
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.35095711 eV

  energy  without entropy=    -1798.35094414  energy(sigma->0) =    -1798.35095063
 
 d Force =-0.5153647E-01[-0.118E+00, 0.150E-01]  d Energy =-0.5117195E-01-0.365E-03
 d Force =-0.5087568E+00[-0.835E+00,-0.183E+00]  d Ewald  =-0.5087768E+00 0.200E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0845


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.534422    1.063133
  FORCE total and by dimension   18.414004    2.071739
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.350957  see above
  kinetic energy EKIN   =        12.001564
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.349393 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1838: real time      0.2133
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135936.89 KBytes
  max/ min on nodes  :       7001.18       4341.94

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.6191: real time      8.7224


--------------------------------------- Iteration    882(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7729: real time      2.7918
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8969: real time      2.9166

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.7368801E-01  (-0.3177851E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0600273 magnetization 

  free energy =  -0.179827723947E+04  energy without entropy=  -0.179827723149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    882(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0655
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      1.0232: real time      1.0298
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4332: real time      1.4485

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2049571E-02  (-0.2149438E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0607735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5699
  0.5699

  free energy =  -0.179827928904E+04  energy without entropy=  -0.179827928105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    882(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2310: real time      0.2324
  RMM-DIIS:  cpu time      1.2722: real time      1.2847
    ORTHCH:  cpu time      0.0905: real time      0.0909
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0546: real time      0.0548
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7209: real time      1.7361

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.5716398E-03  (-0.5711520E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0610697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7127
  0.7127  0.7127

  free energy =  -0.179827986068E+04  energy without entropy=  -0.179827985266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    882(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2464: real time      0.2478
  RMM-DIIS:  cpu time      0.8880: real time      0.8941
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2612: real time      1.2695

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) :-0.3205794E-04  (-0.6351281E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0610697 magnetization 

  free energy =  -0.179827989273E+04  energy without entropy=  -0.179827988469E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0381: real time      0.0384
    FORNL :  cpu time      0.5760: real time      0.5800
    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  =     -1798.27989273 eV

  energy  without entropy=    -1798.27988469  energy(sigma->0) =    -1798.27988871
 
 d Force =-0.7143528E-01[-0.138E+00,-0.520E-02]  d Energy =-0.7106438E-01-0.371E-03
 d Force =-0.6864044E+00[-0.101E+01,-0.363E+00]  d Ewald  =-0.6864307E+00 0.263E-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     2.515065    1.068665
  FORCE total and by dimension   18.509822    2.089407
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.279893  see above
  kinetic energy EKIN   =        11.930286
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.349607 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1924: real time      0.1994
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135936.53 KBytes
  max/ min on nodes  :       7002.50       4342.29

    ORTHCH:  cpu time      0.2220: real time      0.2232
     LOOP+:  cpu time      8.6459: real time      8.7232


--------------------------------------- Iteration    883(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7148: real time      2.7335
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8379: real time      2.8576

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.9090310E-01  (-0.3141258E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0603694 magnetization 

  free energy =  -0.179818895758E+04  energy without entropy=  -0.179818895248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    883(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0980: real time      0.0985
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2233: real time      0.2246
  RMM-DIIS:  cpu time      1.0154: real time      1.0224
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4565: real time      1.4660

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1844512E-02  (-0.1926989E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0601479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6632
  0.6632

  free energy =  -0.179819080209E+04  energy without entropy=  -0.179819079714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    883(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      1.2192: real time      1.2277
    ORTHCH:  cpu time      0.0564: real time      0.0569
       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      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6266: real time      1.6377

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4824273E-03  (-0.4799000E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0598987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6972
  0.6972  0.6972

  free energy =  -0.179819128452E+04  energy without entropy=  -0.179819127953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    883(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      0.8522: real time      0.8583
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2083: real time      1.2166

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.3674249E-04  (-0.5569391E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0598987 magnetization 

  free energy =  -0.179819132126E+04  energy without entropy=  -0.179819131622E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5816: real time      0.5848
    FORCOR:  cpu time      0.1003: real time      0.1038
    FORHAR:  cpu time      0.0506: real time      0.0688
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.19132126 eV

  energy  without entropy=    -1798.19131622  energy(sigma->0) =    -1798.19131874
 
 d Force =-0.8893242E-01[-0.154E+00,-0.235E-01]  d Energy =-0.8857148E-01-0.361E-03
 d Force =-0.8550370E+00[-0.117E+01,-0.536E+00]  d Ewald  =-0.8550655E+00 0.285E-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     2.492543    1.076899
  FORCE total and by dimension   18.652431    2.097912
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.191321  see above
  kinetic energy EKIN   =        11.841629
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.349692 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1845: real time      0.2192
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135937.75 KBytes
  max/ min on nodes  :       7003.28       4343.11

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.4621: real time      8.5771


--------------------------------------- Iteration    884(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7950: real time      2.8148
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0721: real time      0.0725
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9398: real time      2.9605

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1038410E+00  (-0.2770508E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0591649 magnetization 

  free energy =  -0.179808744351E+04  energy without entropy=  -0.179808744024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    884(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2503: real time      0.2518
  RMM-DIIS:  cpu time      1.0164: real time      1.0234
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4477: real time      1.4571

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1726139E-02  (-0.1820513E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0593630 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7457
  0.7457

  free energy =  -0.179808916964E+04  energy without entropy=  -0.179808916644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    884(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.2108: real time      1.2194
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6199: real time      1.6311

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4261683E-03  (-0.4227756E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0593640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6900
  0.6900  0.6900

  free energy =  -0.179808959581E+04  energy without entropy=  -0.179808959260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    884(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      0.8495: real time      0.8552
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2054: real time      1.2133

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.3635307E-04  (-0.5150116E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0593640 magnetization 

  free energy =  -0.179808963217E+04  energy without entropy=  -0.179808962894E+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      0.5772: real time      0.5806
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1798.08963217 eV

  energy  without entropy=    -1798.08962894  energy(sigma->0) =    -1798.08963055
 
 d Force =-0.1020412E+00[-0.166E+00,-0.380E-01]  d Energy =-0.1016891E+00-0.352E-03
 d Force =-0.1003363E+01[-0.132E+01,-0.691E+00]  d Ewald  =-0.1003398E+01 0.347E-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     2.470230    1.087356
  FORCE total and by dimension   18.833561    2.166026
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.089632  see above
  kinetic energy EKIN   =        11.739959
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.349673 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1908: real time      0.1986
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135935.76 KBytes
  max/ min on nodes  :       7003.43       4341.77

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.5471: real time      8.6160


--------------------------------------- Iteration    885(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8035: real time      2.8233
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9256: real time      2.9463

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1111438E+00  (-0.2352668E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0590906 magnetization 

  free energy =  -0.179797845202E+04  energy without entropy=  -0.179797844992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    885(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0851: real time      0.0863
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2250: real time      0.2264
  RMM-DIIS:  cpu time      1.0176: real time      1.0243
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4498: real time      1.4595

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1840915E-02  (-0.1903106E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0587656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6671
  0.6671

  free energy =  -0.179798029294E+04  energy without entropy=  -0.179798029087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    885(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0611
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2259: real time      0.2273
  RMM-DIIS:  cpu time      1.2105: real time      1.2187
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6167: real time      1.6280

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4963517E-03  (-0.4957156E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0586000 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5840
  0.5840  0.5840

  free energy =  -0.179798078929E+04  energy without entropy=  -0.179798078721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    885(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2265: real time      0.2280
  RMM-DIIS:  cpu time      0.8707: real time      0.8768
    ORTHCH:  cpu time      0.0553: real time      0.0555
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2247: real time      1.2330

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) :-0.4075002E-04  (-0.5171845E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0586000 magnetization 

  free energy =  -0.179798083004E+04  energy without entropy=  -0.179798082795E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0490: real time      0.0493
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5793: real time      0.5825
    FORCOR:  cpu time      0.1009: 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  =     -1797.98083004 eV

  energy  without entropy=    -1797.98082795  energy(sigma->0) =    -1797.98082899
 
 d Force =-0.1091425E+00[-0.172E+00,-0.468E-01]  d Energy =-0.1088021E+00-0.340E-03
 d Force =-0.1122038E+01[-0.143E+01,-0.819E+00]  d Ewald  =-0.1122081E+01 0.432E-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     2.443579    1.099136
  FORCE total and by dimension   19.037602    2.282835
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.980830  see above
  kinetic energy EKIN   =        11.631253
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.349577 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1921: real time      0.2000
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135931.35 KBytes
  max/ min on nodes  :       7005.02       4341.98

    ORTHCH:  cpu time      0.2241: real time      0.2253
     LOOP+:  cpu time      8.5552: real time      8.6243


--------------------------------------- Iteration    886(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      2.8325: real time      2.8514
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9569: real time      2.9767

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1112942E+00  (-0.3169391E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0585356 magnetization 

  free energy =  -0.179786949511E+04  energy without entropy=  -0.179786949372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    886(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      1.0214: real time      1.0287
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4301: real time      1.4398

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1869713E-02  (-0.1947684E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0585649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5679
  0.5679

  free energy =  -0.179787136482E+04  energy without entropy=  -0.179787136343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    886(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2263: real time      0.2297
  RMM-DIIS:  cpu time      1.2086: real time      1.2169
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6146: real time      1.6275

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4607620E-03  (-0.4613354E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0585230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6347
  0.6347  0.6347

  free energy =  -0.179787182558E+04  energy without entropy=  -0.179787182419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    886(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2261: real time      0.2275
  RMM-DIIS:  cpu time      0.8596: real time      0.8655
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2129: real time      1.2209

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.2896471E-04  (-0.5389735E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0585230 magnetization 

  free energy =  -0.179787185455E+04  energy without entropy=  -0.179787185315E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0379: real time      0.0380
    FORNL :  cpu time      0.5790: real time      0.5823
    FORCOR:  cpu time      0.1017: 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  =     -1797.87185455 eV

  energy  without entropy=    -1797.87185315  energy(sigma->0) =    -1797.87185385
 
 d Force =-0.1093135E+00[-0.170E+00,-0.487E-01]  d Energy =-0.1089755E+00-0.338E-03
 d Force =-0.1203964E+01[-0.150E+01,-0.910E+00]  d Ewald  =-0.1204002E+01 0.373E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: 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     2.459145    1.111466
  FORCE total and by dimension   19.251150    2.394100
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.871855  see above
  kinetic energy EKIN   =        11.522401
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.349453 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1922: real time      0.2000
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135940.00 KBytes
  max/ min on nodes  :       7007.38       4340.89

    ORTHCH:  cpu time      0.2211: real time      0.2224
     LOOP+:  cpu time      8.5508: real time      8.6203


--------------------------------------- Iteration    887(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.6768: real time      2.6949
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.7989: real time      2.8179

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1039794E+00  (-0.2950908E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0592689 magnetization 

  free energy =  -0.179776784615E+04  energy without entropy=  -0.179776784520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    887(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0615
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2320: real time      0.2333
  RMM-DIIS:  cpu time      1.0151: real time      1.0223
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0497: real time      0.0501
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4269: real time      1.4376

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1767141E-02  (-0.1870489E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0585148 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5672
  0.5672

  free energy =  -0.179776961329E+04  energy without entropy=  -0.179776961236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    887(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      1.2142: real time      1.2232
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6234: real time      1.6350

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4305253E-03  (-0.4301556E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0580708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7670
  0.7670  0.7670

  free energy =  -0.179777004381E+04  energy without entropy=  -0.179777004288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    887(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2461: real time      0.2475
  RMM-DIIS:  cpu time      0.9001: real time      0.9063
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2754: real time      1.2838

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.2344467E-04  (-0.5667737E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0580708 magnetization 

  free energy =  -0.179777006726E+04  energy without entropy=  -0.179777006632E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0689: real time      0.0692
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5807: real time      0.5842
    FORCOR:  cpu time      0.1001: real time      0.1004
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.77006726 eV

  energy  without entropy=    -1797.77006632  energy(sigma->0) =    -1797.77006679
 
 d Force =-0.1021350E+00[-0.161E+00,-0.434E-01]  d Energy =-0.1017873E+00-0.348E-03
 d Force =-0.1245365E+01[-0.153E+01,-0.962E+00]  d Ewald  =-0.1245398E+01 0.330E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.563098    1.123149
  FORCE total and by dimension   19.453507    2.509621
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.770067  see above
  kinetic energy EKIN   =        11.420710
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.349358 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1885: real time      0.2036
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135948.34 KBytes
  max/ min on nodes  :       7008.72       4341.12

    ORTHCH:  cpu time      0.2224: real time      0.2236
     LOOP+:  cpu time      8.4777: real time      8.5531


--------------------------------------- Iteration    888(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.6997: real time      2.7183
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0494: real time      0.0498
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8248: real time      2.8444

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.9000542E-01  (-0.2495303E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0579899 magnetization 

  free energy =  -0.179768003839E+04  energy without entropy=  -0.179768003776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    888(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      1.0182: real time      1.0251
    ORTHCH:  cpu time      0.0545: real time      0.0547
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4236: real time      1.4329

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1857111E-02  (-0.1974425E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0580721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5885
  0.5885

  free energy =  -0.179768189550E+04  energy without entropy=  -0.179768189486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    888(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2258: real time      0.2274
  RMM-DIIS:  cpu time      1.2673: real time      1.2758
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0889
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7108: real time      1.7222

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.5283768E-03  (-0.5306878E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0580008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7277
  0.7277  0.7277

  free energy =  -0.179768242388E+04  energy without entropy=  -0.179768242324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    888(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0672
    SETDIJ:  cpu time      0.0134: real time      0.0135
    EDDIAG:  cpu time      0.2263: real time      0.2283
  RMM-DIIS:  cpu time      0.8785: real time      0.8843
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2426: real time      1.2512

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.2158870E-04  (-0.5897445E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0580008 magnetization 

  free energy =  -0.179768244547E+04  energy without entropy=  -0.179768244483E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0500
    FORLOC:  cpu time      0.0507: real time      0.0511
    FORNL :  cpu time      0.6192: real time      0.6229
    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  =     -1797.68244547 eV

  energy  without entropy=    -1797.68244483  energy(sigma->0) =    -1797.68244515
 
 d Force =-0.8790374E-01[-0.145E+00,-0.308E-01]  d Energy =-0.8762179E-01-0.282E-03
 d Force =-0.1245770E+01[-0.152E+01,-0.972E+00]  d Ewald  =-0.1245789E+01 0.192E-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     2.663935    1.133514
  FORCE total and by dimension   19.633046    2.622234
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.682445  see above
  kinetic energy EKIN   =        11.333196
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.349249 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1917: real time      0.1991
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135949.03 KBytes
  max/ min on nodes  :       7010.04       4340.26

    ORTHCH:  cpu time      0.2230: real time      0.2242
     LOOP+:  cpu time      8.5895: real time      8.6567


--------------------------------------- Iteration    889(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8501: real time      2.8687
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9751: real time      2.9945

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.6943139E-01  (-0.3387447E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0580503 magnetization 

  free energy =  -0.179761299249E+04  energy without entropy=  -0.179761299205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    889(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0644
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.0169: real time      1.0241
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0093: real time      0.0097
    CHARGE:  cpu time      0.0743: real time      0.0745
    MIXING:  cpu time      0.0057: real time      0.0057
    --------------------------------------------
      LOOP:  cpu time      1.4638: real time      1.4779

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1792425E-02  (-0.1875359E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0577911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6672
  0.6672

  free energy =  -0.179761478491E+04  energy without entropy=  -0.179761478449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    889(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0641: real time      0.0645
    SETDIJ:  cpu time      0.0098: real time      0.0249
    EDDIAG:  cpu time      0.2272: real time      0.2288
  RMM-DIIS:  cpu time      1.2758: real time      1.2842
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: 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      1.6856: real time      1.7116

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4661330E-03  (-0.4618218E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0576344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6937
  0.6937  0.6937

  free energy =  -0.179761525104E+04  energy without entropy=  -0.179761525062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    889(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2251: real time      0.2265
  RMM-DIIS:  cpu time      0.8699: real time      0.8758
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2229: real time      1.2309

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.3337125E-04  (-0.5399605E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0576344 magnetization 

  free energy =  -0.179761528442E+04  energy without entropy=  -0.179761528399E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0380: real time      0.0387
    FORNL :  cpu time      0.5824: real time      0.5861
    FORCOR:  cpu time      0.1003: real time      0.1006
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.61528442 eV

  energy  without entropy=    -1797.61528399  energy(sigma->0) =    -1797.61528420
 
 d Force =-0.6743903E-01[-0.123E+00,-0.118E-01]  d Energy =-0.6716105E-01-0.278E-03
 d Force =-0.1208089E+01[-0.147E+01,-0.943E+00]  d Ewald  =-0.1208094E+01 0.470E-05


--------------------------------------------------------------------------------------------------------


    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     2.765902    1.141827
  FORCE total and by dimension   19.777032    2.734857
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.615284  see above
  kinetic energy EKIN   =        11.266061
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.349224 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1850: real time      0.2182
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135947.94 KBytes
  max/ min on nodes  :       7010.88       4338.64

    ORTHCH:  cpu time      0.2218: real time      0.2230
     LOOP+:  cpu time      8.6788: real time      8.7902


--------------------------------------- Iteration    890(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7140: real time      2.7324
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8364: real time      2.8557

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.4388754E-01  (-0.2583745E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0573777 magnetization 

  free energy =  -0.179757136351E+04  energy without entropy=  -0.179757136321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    890(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0921
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      1.0224: real time      1.0292
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4627: real time      1.4720

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1549546E-02  (-0.1645642E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0574245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7339
  0.7339

  free energy =  -0.179757291305E+04  energy without entropy=  -0.179757291276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    890(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2289: real time      0.2302
  RMM-DIIS:  cpu time      1.2194: real time      1.2280
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6274: real time      1.6386

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.3924039E-03  (-0.3917199E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0573540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6439
  0.6439  0.6439

  free energy =  -0.179757330546E+04  energy without entropy=  -0.179757330516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    890(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2271: real time      0.2286
  RMM-DIIS:  cpu time      0.8491: real time      0.8551
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2044: real time      1.2126

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) :-0.2993525E-04  (-0.4614370E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0573540 magnetization 

  free energy =  -0.179757333539E+04  energy without entropy=  -0.179757333510E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0488: real time      0.0491
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5785: real time      0.5817
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1797.57333539 eV

  energy  without entropy=    -1797.57333510  energy(sigma->0) =    -1797.57333524
 
 d Force =-0.4220177E-01[-0.970E-01, 0.126E-01]  d Energy =-0.4194902E-01-0.253E-03
 d Force =-0.1137776E+01[-0.140E+01,-0.879E+00]  d Ewald  =-0.1137773E+01-0.322E-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     2.866573    1.147711
  FORCE total and by dimension   19.878937    2.842673
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.573335  see above
  kinetic energy EKIN   =        11.224058
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.349278 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   299.907
 mean temperature <T/S>/<1/S>  :   299.907

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1958: real time      0.2109
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135949.25 KBytes
  max/ min on nodes  :       7012.11       4337.00

    ORTHCH:  cpu time      0.2230: real time      0.2242
     LOOP+:  cpu time      8.4720: real time      8.5459


--------------------------------------- Iteration    891(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.9306: real time      2.9504
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0535: real time      3.0741

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1573051E-01  (-0.1956795E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0570859 magnetization 

  free energy =  -0.179755757495E+04  energy without entropy=  -0.179755757475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    891(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.0164: real time      1.0232
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4275: real time      1.4369

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1553491E-02  (-0.1630642E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0569322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6801
  0.6801

  free energy =  -0.179755912844E+04  energy without entropy=  -0.179755912824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    891(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      1.2117: real time      1.2292
    ORTHCH:  cpu time      0.0485: real time      0.0640
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6119: real time      1.6470

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4260433E-03  (-0.4277034E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0568473 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6026
  0.6026  0.6026

  free energy =  -0.179755955448E+04  energy without entropy=  -0.179755955428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    891(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      0.8242: real time      0.8301
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1801: real time      1.1881

 eigenvalue-minimisations  :  1177
 total energy-change (2. order) :-0.3080294E-04  (-0.4548748E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0568473 magnetization 

  free energy =  -0.179755958529E+04  energy without entropy=  -0.179755958508E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0495
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5799: real time      0.5832
    FORCOR:  cpu time      0.1008: real time      0.1011
    FORHAR:  cpu time      0.0503: 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  =     -1797.55958529 eV

  energy  without entropy=    -1797.55958508  energy(sigma->0) =    -1797.55958519
 
 d Force =-0.1402393E-01[-0.683E-01, 0.402E-01]  d Energy =-0.1375010E-01-0.274E-03
 d Force =-0.1042729E+01[-0.130E+01,-0.789E+00]  d Ewald  =-0.1042720E+01-0.919E-05


--------------------------------------------------------------------------------------------------------


    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     2.965405    1.150943
  FORCE total and by dimension   19.934915    2.944501
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.559585  see above
  kinetic energy EKIN   =        11.210117
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.349468 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1921: real time      0.1992
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135945.52 KBytes
  max/ min on nodes  :       7014.09       4335.89

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.6114: real time      8.7024


--------------------------------------- Iteration    892(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.9053: real time      2.9258
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0298: real time      3.0511

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.1356173E-01  (-0.1958306E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0561265 magnetization 

  free energy =  -0.179757311621E+04  energy without entropy=  -0.179757311607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    892(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0841: real time      0.0846
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2252: real time      0.2266
  RMM-DIIS:  cpu time      1.0161: real time      1.0232
    ORTHCH:  cpu time      0.0563: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4460: real time      1.4558

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1624302E-02  (-0.1729889E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0564434 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6156
  0.6156

  free energy =  -0.179757474052E+04  energy without entropy=  -0.179757474037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    892(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0611
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2262: real time      0.2277
  RMM-DIIS:  cpu time      1.2301: real time      1.2397
    ORTHCH:  cpu time      0.0934: real time      0.0938
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6756: real time      1.6891

 eigenvalue-minimisations  :  1818
 total energy-change (2. order) :-0.4530794E-03  (-0.4617350E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0565282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6519
  0.6519  0.6519

  free energy =  -0.179757519360E+04  energy without entropy=  -0.179757519345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    892(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      0.8438: real time      0.8500
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1983: real time      1.2067

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.1649907E-04  (-0.4630180E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0565282 magnetization 

  free energy =  -0.179757521010E+04  energy without entropy=  -0.179757520995E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0491: real time      0.0494
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5775: real time      0.5809
    FORCOR:  cpu time      0.0997: 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  =     -1797.57521010 eV

  energy  without entropy=    -1797.57520995  energy(sigma->0) =    -1797.57521002
 
 d Force = 0.1532924E-01[-0.389E-01, 0.696E-01]  d Energy = 0.1562481E-01-0.296E-03
 d Force =-0.9317739E+00[-0.118E+01,-0.680E+00]  d Ewald  =-0.9317682E+00-0.569E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.068477    1.151852
  FORCE total and by dimension   19.950665    3.044736
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.575210  see above
  kinetic energy EKIN   =        11.225422
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.349788 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.2321: real time      0.2386
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135946.34 KBytes
  max/ min on nodes  :       7016.30       4334.30

    ORTHCH:  cpu time      0.2412: real time      0.2426
     LOOP+:  cpu time      8.7424: real time      8.8181


--------------------------------------- Iteration    893(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7952: real time      2.8142
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9194: real time      2.9392

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4269778E-01  (-0.2142074E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0556030 magnetization 

  free energy =  -0.179761789138E+04  energy without entropy=  -0.179761789127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    893(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      1.0157: real time      1.0227
    ORTHCH:  cpu time      0.0565: real time      0.0568
       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      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4252: real time      1.4346

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1406263E-02  (-0.1544116E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0556557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6352
  0.6352

  free energy =  -0.179761929764E+04  energy without entropy=  -0.179761929753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    893(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2256: real time      0.2270
  RMM-DIIS:  cpu time      1.2089: real time      1.2173
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6132: real time      1.6245

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3593509E-03  (-0.3679683E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0556467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7640
  0.7640  0.7640

  free energy =  -0.179761965699E+04  energy without entropy=  -0.179761965689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    893(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2261: real time      0.2275
  RMM-DIIS:  cpu time      0.8407: real time      0.8467
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1950: real time      1.2031

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.6340524E-05  (-0.4572406E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0556467 magnetization 

  free energy =  -0.179761966333E+04  energy without entropy=  -0.179761966323E+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      0.5811: real time      0.5845
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1797.61966333 eV

  energy  without entropy=    -1797.61966323  energy(sigma->0) =    -1797.61966328
 
 d Force = 0.4420389E-01[-0.103E-01, 0.988E-01]  d Energy = 0.4445324E-01-0.249E-03
 d Force =-0.8144213E+00[-0.107E+01,-0.562E+00]  d Ewald  =-0.8144130E+00-0.837E-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     3.173223    1.150484
  FORCE total and by dimension   19.926968    3.140913
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.619663  see above
  kinetic energy EKIN   =        11.269501
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.350162 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1928: real time      0.1999
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135951.44 KBytes
  max/ min on nodes  :       7019.81       4330.75

    ORTHCH:  cpu time      0.2232: real time      0.2244
     LOOP+:  cpu time      8.4946: real time      8.5610


--------------------------------------- Iteration    894(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7671: real time      2.7865
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.8923: real time      2.9126

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.6945506E-01  (-0.1807806E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0535233 magnetization 

  free energy =  -0.179768911206E+04  energy without entropy=  -0.179768911197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    894(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0617
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.0183: real time      1.0258
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4274: real time      1.4389

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1440899E-02  (-0.1592210E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0545509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6445
  0.6445

  free energy =  -0.179769055296E+04  energy without entropy=  -0.179769055287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    894(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2254: real time      0.2268
  RMM-DIIS:  cpu time      1.2555: real time      1.2638
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6623: real time      1.6730

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.3859309E-03  (-0.3965551E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0549917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7291
  0.7291  0.7291

  free energy =  -0.179769093889E+04  energy without entropy=  -0.179769093880E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    894(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2261: real time      0.2275
  RMM-DIIS:  cpu time      0.8794: real time      0.8851
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2332: real time      1.2410

 eigenvalue-minimisations  :  1177
 total energy-change (2. order) :-0.5490023E-05  (-0.4446452E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0549917 magnetization 

  free energy =  -0.179769094438E+04  energy without entropy=  -0.179769094429E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5792: real time      0.5825
    FORCOR:  cpu time      0.1016: 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  =     -1797.69094438 eV

  energy  without entropy=    -1797.69094429  energy(sigma->0) =    -1797.69094433
 
 d Force = 0.7103559E-01[ 0.157E-01, 0.126E+00]  d Energy = 0.7128104E-01-0.245E-03
 d Force =-0.6995119E+00[-0.955E+00,-0.445E+00]  d Ewald  =-0.6995086E+00-0.330E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: 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     3.274030    1.147436
  FORCE total and by dimension   19.874174    3.227613
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.690944  see above
  kinetic energy EKIN   =        11.340334
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.350610 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1853: real time      0.2245
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135942.91 KBytes
  max/ min on nodes  :       7022.27       4327.32

    ORTHCH:  cpu time      0.2216: real time      0.2229
     LOOP+:  cpu time      8.5454: real time      8.6485


--------------------------------------- Iteration    895(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.6984: real time      2.7163
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8230: real time      2.8417

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.9266812E-01  (-0.2519651E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0533826 magnetization 

  free energy =  -0.179778360700E+04  energy without entropy=  -0.179778360693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    895(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2291: real time      0.2304
  RMM-DIIS:  cpu time      1.0152: real time      1.0222
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4232: real time      1.4326

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1651648E-02  (-0.1798127E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0537892 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6777
  0.6777

  free energy =  -0.179778525865E+04  energy without entropy=  -0.179778525858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    895(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2734: real time      0.2767
  RMM-DIIS:  cpu time      1.2370: real time      1.2504
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6895: real time      1.7071

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.4553479E-03  (-0.4567572E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0539690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7222
  0.7222  0.7222

  free energy =  -0.179778571400E+04  energy without entropy=  -0.179778571392E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    895(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      0.9032: real time      0.9094
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2576: real time      1.2660

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.1793275E-04  (-0.5108442E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0539690 magnetization 

  free energy =  -0.179778573193E+04  energy without entropy=  -0.179778573186E+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      0.5786: real time      0.5820
    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  =     -1797.78573193 eV

  energy  without entropy=    -1797.78573186  energy(sigma->0) =    -1797.78573189
 
 d Force = 0.9459876E-01[ 0.384E-01, 0.151E+00]  d Energy = 0.9478755E-01-0.189E-03
 d Force =-0.5950277E+00[-0.854E+00,-0.336E+00]  d Ewald  =-0.5950360E+00 0.826E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.367581    1.142971
  FORCE total and by dimension   19.796833    3.301965
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.785732  see above
  kinetic energy EKIN   =        11.434671
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.351061 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1922: real time      0.1986
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135947.10 KBytes
  max/ min on nodes  :       7024.65       4326.43

    ORTHCH:  cpu time      0.2249: real time      0.2262
     LOOP+:  cpu time      8.5299: real time      8.6006


--------------------------------------- Iteration    896(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.7989: real time      2.8178
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9227: real time      2.9424

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1119821E+00  (-0.3162495E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0519554 magnetization 

  free energy =  -0.179789769611E+04  energy without entropy=  -0.179789769603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    896(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0647
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.0717: real time      1.0790
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0488: real time      0.0491
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4816: real time      1.4958

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1770463E-02  (-0.1926793E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0529184 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6962
  0.6962

  free energy =  -0.179789946657E+04  energy without entropy=  -0.179789946649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    896(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      1.2658: real time      1.2748
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0489: real time      0.0491
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6708: real time      1.6822

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4757313E-03  (-0.4764866E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0533003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6878
  0.6878  0.6878

  free energy =  -0.179789994230E+04  energy without entropy=  -0.179789994223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    896(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      0.8654: real time      0.8719
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2214: real time      1.2302

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.2371211E-04  (-0.5386786E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0533003 magnetization 

  free energy =  -0.179789996601E+04  energy without entropy=  -0.179789996594E+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      0.5789: real time      0.5822
    FORCOR:  cpu time      0.1006: 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  =     -1797.89996601 eV

  energy  without entropy=    -1797.89996594  energy(sigma->0) =    -1797.89996598
 
 d Force = 0.1140711E+00[ 0.568E-01, 0.171E+00]  d Energy = 0.1142341E+00-0.163E-03
 d Force =-0.5077732E+00[-0.773E+00,-0.242E+00]  d Ewald  =-0.5077884E+00 0.152E-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     3.458096    1.137445
  FORCE total and by dimension   19.701133    3.368551
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.899966  see above
  kinetic energy EKIN   =        11.548439
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.351527 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1922: real time      0.2005
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135954.26 KBytes
  max/ min on nodes  :       7026.36       4326.94

    ORTHCH:  cpu time      0.2223: real time      0.2235
     LOOP+:  cpu time      8.6319: real time      8.7055


--------------------------------------- Iteration    897(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7382: real time      2.7565
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8619: real time      2.8811

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1267402E+00  (-0.3069438E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0514124 magnetization 

  free energy =  -0.179802668249E+04  energy without entropy=  -0.179802668240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    897(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0814: real time      0.0819
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2262: real time      0.2277
  RMM-DIIS:  cpu time      1.0176: real time      1.0246
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4476: real time      1.4572

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1850113E-02  (-0.1993025E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0520200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6798
  0.6798

  free energy =  -0.179802853260E+04  energy without entropy=  -0.179802853251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    897(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2264: real time      0.2278
  RMM-DIIS:  cpu time      1.2149: real time      1.2297
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6204: real time      1.6376

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.5225278E-03  (-0.5238257E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0522028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6942
  0.6942  0.6942

  free energy =  -0.179802905513E+04  energy without entropy=  -0.179802905504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    897(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      0.8655: real time      0.8715
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2203: real time      1.2285

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.2374933E-04  (-0.5487967E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0522028 magnetization 

  free energy =  -0.179802907888E+04  energy without entropy=  -0.179802907879E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5812: real time      0.5845
    FORCOR:  cpu time      0.1009: real time      0.1014
    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  =     -1798.02907888 eV

  energy  without entropy=    -1798.02907879  energy(sigma->0) =    -1798.02907883
 
 d Force = 0.1288832E+00[ 0.704E-01, 0.187E+00]  d Energy = 0.1291129E+00-0.230E-03
 d Force =-0.4429043E+00[-0.716E+00,-0.170E+00]  d Ewald  =-0.4429297E+00 0.254E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0738: real time      0.0747


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.542545    1.131175
  FORCE total and by dimension   19.592532    3.425213
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.029079  see above
  kinetic energy EKIN   =        11.676994
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.352085 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1843: real time      0.2216
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135951.35 KBytes
  max/ min on nodes  :       7027.23       4323.93

    ORTHCH:  cpu time      0.2230: real time      0.2242
     LOOP+:  cpu time      8.4797: real time      8.5805


--------------------------------------- Iteration    898(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8633: real time      2.8828
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9870: real time      3.0074

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1366532E+00  (-0.3488180E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0499215 magnetization 

  free energy =  -0.179816570835E+04  energy without entropy=  -0.179816570824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    898(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2339: real time      0.2354
  RMM-DIIS:  cpu time      1.0242: real time      1.0311
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4373: real time      1.4468

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1869974E-02  (-0.2029775E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0511023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6826
  0.6826

  free energy =  -0.179816757833E+04  energy without entropy=  -0.179816757821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    898(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      1.2112: real time      1.2198
    ORTHCH:  cpu time      0.0563: real time      0.0566
       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      1.6232: real time      1.6341

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4896697E-03  (-0.4888975E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0515717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7290
  0.7290  0.7290

  free energy =  -0.179816806800E+04  energy without entropy=  -0.179816806788E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    898(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      0.8800: real time      0.8858
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2398: real time      1.2480

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.2373978E-04  (-0.5879903E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0515717 magnetization 

  free energy =  -0.179816809174E+04  energy without entropy=  -0.179816809163E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0488: real time      0.0492
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5799: real time      0.5833
    FORCOR:  cpu time      0.1009: 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  =     -1798.16809174 eV

  energy  without entropy=    -1798.16809163  energy(sigma->0) =    -1798.16809168
 
 d Force = 0.1387639E+00[ 0.792E-01, 0.198E+00]  d Energy = 0.1390129E+00-0.249E-03
 d Force =-0.4042173E+00[-0.685E+00,-0.123E+00]  d Ewald  =-0.4042359E+00 0.186E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.613656    1.124301
  FORCE total and by dimension   19.473471    3.466029
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.168092  see above
  kinetic energy EKIN   =        11.815417
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.352674 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1836: real time      0.2361
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135958.90 KBytes
  max/ min on nodes  :       7029.38       4323.74

    ORTHCH:  cpu time      0.2228: real time      0.2242
     LOOP+:  cpu time      8.6159: real time      8.7278


--------------------------------------- Iteration    899(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.7710: real time      2.7905
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8951: real time      2.9154

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1415693E+00  (-0.2829248E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0495042 magnetization 

  free energy =  -0.179830963727E+04  energy without entropy=  -0.179830963711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    899(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0877: real time      0.0882
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      1.0152: real time      1.0220
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4508: real time      1.4600

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1717257E-02  (-0.1857880E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0503838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6479
  0.6479

  free energy =  -0.179831135453E+04  energy without entropy=  -0.179831135436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    899(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0612
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      1.2959: real time      1.3048
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7022: real time      1.7144

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4475380E-03  (-0.4495595E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0507664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7232
  0.7232  0.7232

  free energy =  -0.179831180206E+04  energy without entropy=  -0.179831180190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    899(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      0.8577: real time      0.8638
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2141: real time      1.2225

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.2081667E-04  (-0.5422185E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0507664 magnetization 

  free energy =  -0.179831182288E+04  energy without entropy=  -0.179831182272E+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      0.6313: real time      0.6373
    FORCOR:  cpu time      0.1010: 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  =     -1798.31182288 eV

  energy  without entropy=    -1798.31182272  energy(sigma->0) =    -1798.31182280
 
 d Force = 0.1435263E+00[ 0.827E-01, 0.204E+00]  d Energy = 0.1437311E+00-0.205E-03
 d Force =-0.3941663E+00[-0.684E+00,-0.105E+00]  d Ewald  =-0.3941806E+00 0.143E-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     3.673208    1.116831
  FORCE total and by dimension   19.344085    3.493533
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.311823  see above
  kinetic energy EKIN   =        11.958597
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.353226 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1912: real time      0.1982
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135948.23 KBytes
  max/ min on nodes  :       7032.45       4320.82

    ORTHCH:  cpu time      0.2235: real time      0.2247
     LOOP+:  cpu time      8.6531: real time      8.7469


--------------------------------------- Iteration    900(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7934: real time      2.8132
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9156: real time      2.9363

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1409948E+00  (-0.2200891E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0481852 magnetization 

  free energy =  -0.179845279685E+04  energy without entropy=  -0.179845279662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    900(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2315: real time      0.2332
  RMM-DIIS:  cpu time      1.0171: real time      1.0242
    ORTHCH:  cpu time      0.0558: real time      0.0560
       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      1.4271: real time      1.4368

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1745445E-02  (-0.1906691E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0495995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6518
  0.6518

  free energy =  -0.179845454230E+04  energy without entropy=  -0.179845454207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    900(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2315: real time      0.2329
  RMM-DIIS:  cpu time      1.2243: real time      1.2322
    ORTHCH:  cpu time      0.0556: real time      0.0558
       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      1.6351: real time      1.6455

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.5116433E-03  (-0.5160303E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0503209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7481
  0.7481  0.7481

  free energy =  -0.179845505394E+04  energy without entropy=  -0.179845505371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    900(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: 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      0.8871: real time      0.8930
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2476: real time      1.2560

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.1929102E-04  (-0.5798922E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0503209 magnetization 

  free energy =  -0.179845507323E+04  energy without entropy=  -0.179845507301E+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      0.5795: real time      0.5826
    FORCOR:  cpu time      0.1017: 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  =     -1798.45507323 eV

  energy  without entropy=    -1798.45507301  energy(sigma->0) =    -1798.45507312
 
 d Force = 0.1430048E+00[ 0.809E-01, 0.205E+00]  d Energy = 0.1432504E+00-0.246E-03
 d Force =-0.4139780E+00[-0.713E+00,-0.115E+00]  d Ewald  =-0.4139772E+00-0.833E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0753


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.719814    1.109291
  FORCE total and by dimension   19.213488    3.507174
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.455073  see above
  kinetic energy EKIN   =        12.101264
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.353809 eV

  maximum distance moved by ions :      0.10E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   299.053
 mean temperature <T/S>/<1/S>  :   299.053

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1902: real time      0.2590
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135951.22 KBytes
  max/ min on nodes  :       7034.23       4317.75

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.5618: real time      8.6902


--------------------------------------- Iteration    901(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.7312: real time      2.7498
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8559: real time      2.8754

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1353015E+00  (-0.3165422E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0483479 magnetization 

  free energy =  -0.179859035547E+04  energy without entropy=  -0.179859035514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    901(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.0152: real time      1.0229
    ORTHCH:  cpu time      0.0548: real time      0.0552
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4239: real time      1.4350

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1859502E-02  (-0.2003966E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0491507 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6939
  0.6939

  free energy =  -0.179859221497E+04  energy without entropy=  -0.179859221463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    901(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2286: real time      0.2302
  RMM-DIIS:  cpu time      1.3324: real time      1.3414
    ORTHCH:  cpu time      0.0722: real time      0.0725
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7558: real time      1.7673

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5001588E-03  (-0.4963624E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0495521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7447
  0.7447  0.7447

  free energy =  -0.179859271513E+04  energy without entropy=  -0.179859271479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    901(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2265: real time      0.2278
  RMM-DIIS:  cpu time      0.8758: real time      0.8819
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2292: real time      1.2374

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.2896417E-04  (-0.5956547E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0495521 magnetization 

  free energy =  -0.179859274410E+04  energy without entropy=  -0.179859274376E+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      0.5803: real time      0.5837
    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  =     -1798.59274410 eV

  energy  without entropy=    -1798.59274376  energy(sigma->0) =    -1798.59274393
 
 d Force = 0.1373735E+00[ 0.741E-01, 0.201E+00]  d Energy = 0.1376709E+00-0.297E-03
 d Force =-0.4633221E+00[-0.771E+00,-0.156E+00]  d Ewald  =-0.4632902E+00-0.319E-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     3.748205    1.101672
  FORCE total and by dimension   19.081525    3.502411
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.592744  see above
  kinetic energy EKIN   =        12.238318
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.354426 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1925: real time      0.1991
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135960.86 KBytes
  max/ min on nodes  :       7037.27       4315.62

    ORTHCH:  cpu time      0.2224: real time      0.2237
     LOOP+:  cpu time      8.6048: real time      8.6705


--------------------------------------- Iteration    902(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7923: real time      2.8118
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9175: real time      2.9377

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.1247965E+00  (-0.2401175E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0480899 magnetization 

  free energy =  -0.179871751159E+04  energy without entropy=  -0.179871751113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    902(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2287: real time      0.2304
  RMM-DIIS:  cpu time      1.0548: real time      1.0622
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4635: real time      1.4736

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1774487E-02  (-0.1883575E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0491357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6638
  0.6638

  free energy =  -0.179871928608E+04  energy without entropy=  -0.179871928562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    902(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2642: real time      0.2673
  RMM-DIIS:  cpu time      1.3379: real time      1.3485
    ORTHCH:  cpu time      0.0973: real time      0.0977
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0529: real time      0.0531
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8278: real time      1.8426

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.5169888E-03  (-0.5185037E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0495827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6186
  0.6186  0.6186

  free energy =  -0.179871980307E+04  energy without entropy=  -0.179871980261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    902(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2261: real time      0.2275
  RMM-DIIS:  cpu time      0.8519: real time      0.8583
    ORTHCH:  cpu time      0.0548: real time      0.0551
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.2048: real time      1.2136

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.3007928E-04  (-0.5131087E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0495827 magnetization 

  free energy =  -0.179871983315E+04  energy without entropy=  -0.179871983269E+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      0.5794: real time      0.5831
    FORCOR:  cpu time      0.1001: real time      0.1004
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.71983315 eV

  energy  without entropy=    -1798.71983269  energy(sigma->0) =    -1798.71983292
 
 d Force = 0.1267538E+00[ 0.622E-01, 0.191E+00]  d Energy = 0.1270891E+00-0.335E-03
 d Force =-0.5404541E+00[-0.856E+00,-0.225E+00]  d Ewald  =-0.5404051E+00-0.489E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.761063    1.094418
  FORCE total and by dimension   18.955875    3.482037
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0274

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.719833  see above
  kinetic energy EKIN   =        12.364784
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.355049 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1853: real time      0.2128
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135961.59 KBytes
  max/ min on nodes  :       7035.99       4315.65

    ORTHCH:  cpu time      0.2226: real time      0.2240
     LOOP+:  cpu time      8.7418: real time      8.8849


--------------------------------------- Iteration    903(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.9061: real time      2.9254
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0490: real time      0.0492
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0290: real time      3.0491

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1093932E+00  (-0.3228518E-02)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.0491625 magnetization 

  free energy =  -0.179882919623E+04  energy without entropy=  -0.179882919561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    903(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0644
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2265: real time      0.2279
  RMM-DIIS:  cpu time      1.0777: real time      1.0846
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4843: real time      1.4983

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1888184E-02  (-0.2024633E-02)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.0494962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6754
  0.6754

  free energy =  -0.179883108441E+04  energy without entropy=  -0.179883108378E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    903(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0096: real time      0.0190
    EDDIAG:  cpu time      0.2263: real time      0.2276
  RMM-DIIS:  cpu time      1.2125: real time      1.2214
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6167: real time      1.6375

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.5171844E-03  (-0.5175834E-03)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.0494958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6735
  0.6735  0.6735

  free energy =  -0.179883160160E+04  energy without entropy=  -0.179883160097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    903(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2263: real time      0.2276
  RMM-DIIS:  cpu time      0.8631: real time      0.8689
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2174: real time      1.2253

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.2829166E-04  (-0.5676938E-04)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.0494958 magnetization 

  free energy =  -0.179883162989E+04  energy without entropy=  -0.179883162927E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0498
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5820: real time      0.5852
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.83162989 eV

  energy  without entropy=    -1798.83162927  energy(sigma->0) =    -1798.83162958
 
 d Force = 0.1113894E+00[ 0.457E-01, 0.177E+00]  d Energy = 0.1117967E+00-0.407E-03
 d Force =-0.6420796E+00[-0.965E+00,-0.319E+00]  d Ewald  =-0.6420019E+00-0.777E-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     3.755518    1.087650
  FORCE total and by dimension   18.838654    3.444629
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.831630  see above
  kinetic energy EKIN   =        12.475933
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.355697 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1919: real time      0.1989
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135964.12 KBytes
  max/ min on nodes  :       7036.59       4315.33

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.6913: real time      8.7712


--------------------------------------- Iteration    904(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.6904: real time      2.7091
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8138: real time      2.8333

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.8970011E-01  (-0.3170318E-02)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.0484581 magnetization 

  free energy =  -0.179892130170E+04  energy without entropy=  -0.179892130094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    904(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0885: real time      0.0891
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2228: real time      0.2242
  RMM-DIIS:  cpu time      1.0185: real time      1.0257
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4501: real time      1.4598

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.2082149E-02  (-0.2258312E-02)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.0495489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6735
  0.6735

  free energy =  -0.179892338385E+04  energy without entropy=  -0.179892338311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    904(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2263: real time      0.2277
  RMM-DIIS:  cpu time      1.2228: real time      1.2308
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6285: real time      1.6389

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.6007162E-03  (-0.6020441E-03)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.0499691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7412
  0.7412  0.7412

  free energy =  -0.179892398457E+04  energy without entropy=  -0.179892398383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    904(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2266: real time      0.2282
  RMM-DIIS:  cpu time      0.9085: real time      0.9152
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2629: real time      1.2720

 eigenvalue-minimisations  :  1281
 total energy-change (2. order) :-0.3149472E-04  (-0.6658898E-04)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.0499691 magnetization 

  free energy =  -0.179892401606E+04  energy without entropy=  -0.179892401531E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0500
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5800: real time      0.5833
    FORCOR:  cpu time      0.1007: real time      0.1010
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.92401606 eV

  energy  without entropy=    -1798.92401531  energy(sigma->0) =    -1798.92401569
 
 d Force = 0.9199564E-01[ 0.254E-01, 0.159E+00]  d Energy = 0.9238617E-01-0.391E-03
 d Force =-0.7631861E+00[-0.109E+01,-0.434E+00]  d Ewald  =-0.7630883E+00-0.978E-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     3.729550    1.081996
  FORCE total and by dimension   18.740721    3.387956
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.924016  see above
  kinetic energy EKIN   =        12.567755
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.356261 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1855: real time      0.2309
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135962.38 KBytes
  max/ min on nodes  :       7039.11       4311.62

    ORTHCH:  cpu time      0.2304: real time      0.2316
     LOOP+:  cpu time      8.4951: real time      8.5990


--------------------------------------- Iteration    905(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.9992: real time      3.5573
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.1235: real time      3.6826

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.6690990E-01  (-0.3766457E-02)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.0500868 magnetization 

  free energy =  -0.179899089447E+04  energy without entropy=  -0.179899089363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    905(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      1.0173: real time      1.0285
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4252: real time      1.4389

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2125307E-02  (-0.2283694E-02)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.0503014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6657
  0.6657

  free energy =  -0.179899301977E+04  energy without entropy=  -0.179899301893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    905(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2256: real time      0.2270
  RMM-DIIS:  cpu time      1.2224: real time      1.2307
    ORTHCH:  cpu time      0.0556: real time      0.0560
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6260: real time      1.6371

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.6011642E-03  (-0.5982816E-03)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.0503499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7384
  0.7384  0.7384

  free energy =  -0.179899362094E+04  energy without entropy=  -0.179899362010E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    905(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2258: real time      0.2271
  RMM-DIIS:  cpu time      0.8896: real time      0.8972
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2440: real time      1.2537

 eigenvalue-minimisations  :  1283
 total energy-change (2. order) :-0.3066700E-04  (-0.6648947E-04)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.0503499 magnetization 

  free energy =  -0.179899365160E+04  energy without entropy=  -0.179899365077E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5945: real time      0.6148
    FORCOR:  cpu time      0.1003: real time      0.1010
    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  =     -1798.99365160 eV

  energy  without entropy=    -1798.99365077  energy(sigma->0) =    -1798.99365119
 
 d Force = 0.6931235E-01[ 0.172E-02, 0.137E+00]  d Energy = 0.6963554E-01-0.323E-03
 d Force =-0.8972036E+00[-0.123E+01,-0.563E+00]  d Ewald  =-0.8970974E+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     3.685081    1.077907
  FORCE total and by dimension   18.669893    3.313985
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.993652  see above
  kinetic energy EKIN   =        12.636980
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.356671 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1850: real time      0.2146
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135966.49 KBytes
  max/ min on nodes  :       7041.84       4313.14

    ORTHCH:  cpu time      0.2231: real time      0.2243
     LOOP+:  cpu time      8.7634: real time      9.4126


--------------------------------------- Iteration    906(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7272: real time      2.7463
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8511: real time      2.8710

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.4268690E-01  (-0.3713700E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0508345 magnetization 

  free energy =  -0.179903630784E+04  energy without entropy=  -0.179903630700E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    906(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0796
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2257: real time      0.2271
  RMM-DIIS:  cpu time      1.0483: real time      1.0553
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4722: real time      1.4831

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1964347E-02  (-0.2084551E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0513307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6258
  0.6258

  free energy =  -0.179903827219E+04  energy without entropy=  -0.179903827136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    906(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2265: real time      0.2281
  RMM-DIIS:  cpu time      1.2196: real time      1.2284
    ORTHCH:  cpu time      0.0650: real time      0.0655
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0716: real time      0.0719
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6587: real time      1.6703

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.5113074E-03  (-0.5082463E-03)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0515207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7154
  0.7154  0.7154

  free energy =  -0.179903878349E+04  energy without entropy=  -0.179903878266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    906(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0643: real time      0.0652
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2250: real time      0.2275
  RMM-DIIS:  cpu time      0.9284: real time      0.9347
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2855: real time      1.2956

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.3243948E-04  (-0.6138633E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0515207 magnetization 

  free energy =  -0.179903881593E+04  energy without entropy=  -0.179903881510E+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      0.5932: real time      0.5966
    FORCOR:  cpu time      0.1034: real time      0.1038
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.03881593 eV

  energy  without entropy=    -1799.03881510  energy(sigma->0) =    -1799.03881552
 
 d Force = 0.4475840E-01[-0.230E-01, 0.113E+00]  d Energy = 0.4516433E-01-0.406E-03
 d Force =-0.1035782E+01[-0.137E+01,-0.699E+00]  d Ewald  =-0.1035661E+01-0.120E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: 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     3.621094    1.075878
  FORCE total and by dimension   18.634749    3.223217
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.038816  see above
  kinetic energy EKIN   =        12.681752
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.357064 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1843: real time      0.2128
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135970.33 KBytes
  max/ min on nodes  :       7044.20       4313.61

    ORTHCH:  cpu time      0.2228: real time      0.2240
     LOOP+:  cpu time      8.6129: real time      8.7252


--------------------------------------- Iteration    907(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7160: real time      2.7350
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8384: real time      2.8582

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1772241E-01  (-0.3014540E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0526853 magnetization 

  free energy =  -0.179905650590E+04  energy without entropy=  -0.179905650514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    907(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      1.0174: real time      1.0244
    ORTHCH:  cpu time      0.0556: real time      0.0560
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4247: real time      1.4343

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2032663E-02  (-0.2154052E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0526318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6370
  0.6370

  free energy =  -0.179905853856E+04  energy without entropy=  -0.179905853781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    907(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2258: real time      0.2274
  RMM-DIIS:  cpu time      1.2253: real time      1.2335
    ORTHCH:  cpu time      0.0547: real time      0.0550
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6316: real time      1.6424

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.5715179E-03  (-0.5678390E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0525913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7028
  0.7028  0.7028

  free energy =  -0.179905911008E+04  energy without entropy=  -0.179905910932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    907(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2254: real time      0.2268
  RMM-DIIS:  cpu time      0.8826: real time      0.8887
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2365: real time      1.2447

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.3653729E-04  (-0.6343443E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0525913 magnetization 

  free energy =  -0.179905914662E+04  energy without entropy=  -0.179905914586E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0496
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5795: real time      0.5827
    FORCOR:  cpu time      0.1005: real time      0.1008
    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  =     -1799.05914662 eV

  energy  without entropy=    -1799.05914586  energy(sigma->0) =    -1799.05914624
 
 d Force = 0.1993502E-01[-0.480E-01, 0.879E-01]  d Energy = 0.2033069E-01-0.396E-03
 d Force =-0.1169640E+01[-0.151E+01,-0.833E+00]  d Ewald  =-0.1169529E+01-0.111E-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     3.540176    1.076226
  FORCE total and by dimension   18.640782    3.117852
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.059147  see above
  kinetic energy EKIN   =        12.701810
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.357336 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1926: real time      0.1992
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135964.47 KBytes
  max/ min on nodes  :       7043.94       4314.27

    ORTHCH:  cpu time      0.2246: real time      0.2260
     LOOP+:  cpu time      8.4703: real time      8.5395


--------------------------------------- Iteration    908(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.6644: real time      2.6834
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.7889: real time      2.8087

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.5964609E-02  (-0.3970581E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0541621 magnetization 

  free energy =  -0.179905314547E+04  energy without entropy=  -0.179905314484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    908(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0611
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      1.0759: real time      1.0829
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0491: real time      0.0493
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4852: real time      1.4956

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2193939E-02  (-0.2308830E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0542147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6539
  0.6539

  free energy =  -0.179905533941E+04  energy without entropy=  -0.179905533880E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    908(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2415: real time      0.2431
  RMM-DIIS:  cpu time      1.2072: real time      1.2158
    ORTHCH:  cpu time      0.0563: real time      0.0566
       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      1.6277: real time      1.6390

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.5638334E-03  (-0.5575942E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0542228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7215
  0.7215  0.7215

  free energy =  -0.179905590325E+04  energy without entropy=  -0.179905590263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    908(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      0.8859: real time      0.8923
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2416: real time      1.2502

 eigenvalue-minimisations  :  1271
 total energy-change (2. order) :-0.4278337E-04  (-0.6918022E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0542228 magnetization 

  free energy =  -0.179905594603E+04  energy without entropy=  -0.179905594540E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0501
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5797: real time      0.5831
    FORCOR:  cpu time      0.1000: real time      0.1004
    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  =     -1799.05594603 eV

  energy  without entropy=    -1799.05594540  energy(sigma->0) =    -1799.05594572
 
 d Force =-0.3655981E-02[-0.712E-01, 0.639E-01]  d Energy =-0.3200591E-02-0.455E-03
 d Force =-0.1288962E+01[-0.162E+01,-0.954E+00]  d Ewald  =-0.1288867E+01-0.946E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.440658    1.078980
  FORCE total and by dimension   18.688476    2.996532
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.055946  see above
  kinetic energy EKIN   =        12.698386
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.357560 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1944: real time      0.2038
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135966.37 KBytes
  max/ min on nodes  :       7043.64       4312.17

    ORTHCH:  cpu time      0.2233: real time      0.2245
     LOOP+:  cpu time      8.4849: real time      8.5550


--------------------------------------- Iteration    909(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.6946: real time      2.7123
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8186: real time      2.8370

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.2619534E-01  (-0.3500215E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0567819 magnetization 

  free energy =  -0.179902970791E+04  energy without entropy=  -0.179902970744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    909(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2304: real time      0.2318
  RMM-DIIS:  cpu time      1.0456: real time      1.0534
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4548: real time      1.4650

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1947899E-02  (-0.2043627E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0563020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6716
  0.6716

  free energy =  -0.179903165581E+04  energy without entropy=  -0.179903165535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    909(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3109: real time      0.3133
  RMM-DIIS:  cpu time      1.2434: real time      1.2537
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0489: real time      0.0491
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.7333: real time      1.7470

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4913368E-03  (-0.4876401E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0559504 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6657
  0.6657  0.6657

  free energy =  -0.179903214714E+04  energy without entropy=  -0.179903214669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    909(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2262: real time      0.2278
  RMM-DIIS:  cpu time      0.8652: real time      0.8712
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2186: real time      1.2270

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.4106070E-04  (-0.5956044E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0559504 magnetization 

  free energy =  -0.179903218821E+04  energy without entropy=  -0.179903218774E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0505
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5820: real time      0.5854
    FORCOR:  cpu time      0.1252: real time      0.1256
    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  =     -1799.03218821 eV

  energy  without entropy=    -1799.03218774  energy(sigma->0) =    -1799.03218797
 
 d Force =-0.2416427E-01[-0.909E-01, 0.426E-01]  d Energy =-0.2375782E-01-0.406E-03
 d Force =-0.1384240E+01[-0.171E+01,-0.105E+01]  d Ewald  =-0.1384156E+01-0.845E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1021: real time      0.1025


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.318924    1.083877
  FORCE total and by dimension   18.773296    2.856302
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.032188  see above
  kinetic energy EKIN   =        12.674549
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.357639 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.2065: real time      0.2428
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135963.47 KBytes
  max/ min on nodes  :       7043.41       4314.37

    ORTHCH:  cpu time      0.2207: real time      0.2220
     LOOP+:  cpu time      8.6308: real time      8.7270


--------------------------------------- Iteration    910(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8413: real time      2.8620
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0687: real time      0.0690
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9825: real time      3.0040

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.4228481E-01  (-0.3132245E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0585111 magnetization 

  free energy =  -0.179898986233E+04  energy without entropy=  -0.179898986203E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    910(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0663
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2306
  RMM-DIIS:  cpu time      1.0204: real time      1.0273
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4306: real time      1.4446

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2102620E-02  (-0.2188552E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0582646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6240
  0.6240

  free energy =  -0.179899196496E+04  energy without entropy=  -0.179899196465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    910(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0598
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      1.2193: real time      1.2276
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6263: real time      1.6376

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.5861516E-03  (-0.5859653E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0581058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6109
  0.6109  0.6109

  free energy =  -0.179899255111E+04  energy without entropy=  -0.179899255080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    910(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2252: real time      0.2265
  RMM-DIIS:  cpu time      0.8657: real time      0.8715
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2194: real time      1.2273

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.3942617E-04  (-0.5957708E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0581058 magnetization 

  free energy =  -0.179899259053E+04  energy without entropy=  -0.179899259022E+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      0.5785: real time      0.5819
    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  =     -1798.99259053 eV

  energy  without entropy=    -1798.99259022  energy(sigma->0) =    -1798.99259038
 
 d Force =-0.4003802E-01[-0.106E+00, 0.255E-01]  d Energy =-0.3959767E-01-0.440E-03
 d Force =-0.1446950E+01[-0.177E+01,-0.112E+01]  d Ewald  =-0.1446891E+01-0.597E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.188477    1.090480
  FORCE total and by dimension   18.887661    2.710750
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.992591  see above
  kinetic energy EKIN   =        12.634914
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.357676 eV

  maximum distance moved by ions :      0.10E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   325.171
 mean temperature <T/S>/<1/S>  :   325.171

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1954: real time      0.2145
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135962.05 KBytes
  max/ min on nodes  :       7044.02       4317.20

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.5978: real time      8.6846


--------------------------------------- Iteration    911(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7112: real time      2.7304
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8327: real time      2.8528

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5240093E-01  (-0.4467736E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0609925 magnetization 

  free energy =  -0.179894015018E+04  energy without entropy=  -0.179894014999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    911(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0883: real time      0.0890
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      1.0164: real time      1.0235
    ORTHCH:  cpu time      0.0574: real time      0.0579
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4540: real time      1.4639

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2167173E-02  (-0.2272343E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0604349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6249
  0.6249

  free energy =  -0.179894231735E+04  energy without entropy=  -0.179894231717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    911(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      1.2147: real time      1.2253
    ORTHCH:  cpu time      0.0556: real time      0.0560
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6225: real time      1.6357

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.5457900E-03  (-0.5424800E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0601274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6901
  0.6901  0.6901

  free energy =  -0.179894286314E+04  energy without entropy=  -0.179894286296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    911(   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      0.2306
  RMM-DIIS:  cpu time      0.8712: real time      0.8777
    ORTHCH:  cpu time      0.0557: real time      0.0559
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2281: real time      1.2368

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.3771135E-04  (-0.6548925E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0601274 magnetization 

  free energy =  -0.179894290085E+04  energy without entropy=  -0.179894290067E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0491: real time      0.0494
    FORLOC:  cpu time      0.0472: real time      0.0473
    FORNL :  cpu time      0.6072: real time      0.6109
    FORCOR:  cpu time      0.1252: real time      0.1257
    FORHAR:  cpu time      0.0604: real time      0.0606
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.94290085 eV

  energy  without entropy=    -1798.94290067  energy(sigma->0) =    -1798.94290076
 
 d Force =-0.5011214E-01[-0.114E+00, 0.141E-01]  d Energy =-0.4968968E-01-0.422E-03
 d Force =-0.1470648E+01[-0.179E+01,-0.115E+01]  d Ewald  =-0.1470606E+01-0.418E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1044: real time      0.1143


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.040424    1.098088
  FORCE total and by dimension   19.019434    2.550996
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.942901  see above
  kinetic energy EKIN   =        12.585248
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.357653 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1968: real time      0.2266
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135960.58 KBytes
  max/ min on nodes  :       7044.77       4319.91

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      8.5803: real time      8.6812


--------------------------------------- Iteration    912(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.6819: real time      2.7015
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8062: real time      2.8268

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.5548443E-01  (-0.3255255E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0632474 magnetization 

  free energy =  -0.179888737872E+04  energy without entropy=  -0.179888737861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    912(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.0180: real time      1.0253
    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      1.4287: real time      1.4386

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1872816E-02  (-0.2000539E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0627069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6023
  0.6023

  free energy =  -0.179888925153E+04  energy without entropy=  -0.179888925143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    912(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      1.2063: real time      1.2154
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6150: real time      1.6266

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4879197E-03  (-0.4901749E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0624362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7191
  0.7191  0.7191

  free energy =  -0.179888973945E+04  energy without entropy=  -0.179888973935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    912(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      0.8856: real time      0.8919
    ORTHCH:  cpu time      0.0678: real time      0.0900
       DOS:  cpu time      0.0093: real time      0.0093
    --------------------------------------------
      LOOP:  cpu time      1.2611: real time      1.2917

 eigenvalue-minimisations  :  1259
 total energy-change (2. order) :-0.2764460E-04  (-0.6215781E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0624362 magnetization 

  free energy =  -0.179888976710E+04  energy without entropy=  -0.179888976699E+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      0.6341: real time      0.6458
    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  =     -1798.88976710 eV

  energy  without entropy=    -1798.88976699  energy(sigma->0) =    -1798.88976704
 
 d Force =-0.5352024E-01[-0.116E+00, 0.892E-02]  d Energy =-0.5313376E-01-0.386E-03
 d Force =-0.1451229E+01[-0.176E+01,-0.114E+01]  d Ewald  =-0.1451203E+01-0.260E-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     2.878259    1.105908
  FORCE total and by dimension   19.154894    2.574799
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.889767  see above
  kinetic energy EKIN   =        12.532177
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.357590 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.1843: real time      0.2270
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135961.70 KBytes
  max/ min on nodes  :       7042.20       4319.27

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.4928: real time      8.6272


--------------------------------------- Iteration    913(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.6549: real time      2.6739
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.7782: real time      2.7981

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.5210117E-01  (-0.2761922E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0653952 magnetization 

  free energy =  -0.179883763828E+04  energy without entropy=  -0.179883763823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    913(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0854: real time      0.0868
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      1.6187: real time      1.6272
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0504: real time      2.0623

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1760011E-02  (-0.1894828E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0647480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6165
  0.6165

  free energy =  -0.179883939829E+04  energy without entropy=  -0.179883939824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    913(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2232: real time      0.2246
  RMM-DIIS:  cpu time      1.2664: real time      1.2760
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0491: real time      0.0493
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6673: real time      1.6793

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4763156E-03  (-0.4788991E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0643577 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7522
  0.7522  0.7522

  free energy =  -0.179883987461E+04  energy without entropy=  -0.179883987456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    913(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0722: real time      0.0727
    SETDIJ:  cpu time      0.0140: real time      0.0141
    EDDIAG:  cpu time      0.2579: real time      0.2594
  RMM-DIIS:  cpu time      0.8930: real time      0.8995
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.2940: real time      1.3027

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.2230488E-04  (-0.5802228E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0643577 magnetization 

  free energy =  -0.179883989691E+04  energy without entropy=  -0.179883989686E+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      0.5811: real time      0.5850
    FORCOR:  cpu time      0.1019: 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  =     -1798.83989691 eV

  energy  without entropy=    -1798.83989686  energy(sigma->0) =    -1798.83989689
 
 d Force =-0.5018228E-01[-0.111E+00, 0.108E-01]  d Energy =-0.4987018E-01-0.312E-03
 d Force =-0.1388083E+01[-0.169E+01,-0.109E+01]  d Ewald  =-0.1388071E+01-0.121E-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     3.041576    1.113137
  FORCE total and by dimension   19.280101    2.796251
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.839897  see above
  kinetic energy EKIN   =        12.482410
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.357486 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.1921: real time      0.2001
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135946.89 KBytes
  max/ min on nodes  :       7040.80       4320.68

    ORTHCH:  cpu time      0.2238: real time      0.2250
     LOOP+:  cpu time      9.1293: real time      9.2011


--------------------------------------- Iteration    914(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.6869: real time      2.7065
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8100: real time      2.8305

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.4265065E-01  (-0.2670921E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0673036 magnetization 

  free energy =  -0.179879722396E+04  energy without entropy=  -0.179879722394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    914(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.0220: real time      1.0292
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4317: real time      1.4414

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1835722E-02  (-0.1960019E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0667693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6629
  0.6629

  free energy =  -0.179879905969E+04  energy without entropy=  -0.179879905966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    914(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      1.2210: real time      1.2306
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6289: real time      1.6410

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.5034343E-03  (-0.5026247E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0665470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7200
  0.7200  0.7200

  free energy =  -0.179879956312E+04  energy without entropy=  -0.179879956310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    914(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0610
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      0.8555: real time      0.8617
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2128: real time      1.2212

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.2768041E-04  (-0.5634411E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0665470 magnetization 

  free energy =  -0.179879959080E+04  energy without entropy=  -0.179879959078E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0512
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5789: real time      0.5825
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0496: real time      0.0539
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.79959080 eV

  energy  without entropy=    -1798.79959078  energy(sigma->0) =    -1798.79959079
 
 d Force =-0.4065852E-01[-0.100E+00, 0.189E-01]  d Energy =-0.4030611E-01-0.352E-03
 d Force =-0.1283305E+01[-0.158E+01,-0.989E+00]  d Ewald  =-0.1283293E+01-0.113E-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     3.223948    1.118918
  FORCE total and by dimension   19.380234    2.973049
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.799591  see above
  kinetic energy EKIN   =        12.442095
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.357496 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1848: real time      0.2187
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135942.75 KBytes
  max/ min on nodes  :       7040.88       4322.23

    ORTHCH:  cpu time      0.2232: real time      0.2246
     LOOP+:  cpu time      8.4136: real time      8.5201


--------------------------------------- Iteration    915(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7742: real time      2.7941
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8971: real time      2.9179

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2772243E-01  (-0.2697619E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0692562 magnetization 

  free energy =  -0.179877184069E+04  energy without entropy=  -0.179877184068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    915(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0620
    SETDIJ:  cpu time      0.0111: real time      0.0113
    EDDIAG:  cpu time      0.2916: real time      0.2932
  RMM-DIIS:  cpu time      1.0229: real time      1.0306
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.4945: real time      1.5059

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1693118E-02  (-0.1782862E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0686059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6933
  0.6933

  free energy =  -0.179877353381E+04  energy without entropy=  -0.179877353380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    915(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2294: real time      0.2312
  RMM-DIIS:  cpu time      1.2168: real time      1.2257
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0502: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6263: real time      1.6383

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4540799E-03  (-0.4525795E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0682012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6618
  0.6618  0.6618

  free energy =  -0.179877398789E+04  energy without entropy=  -0.179877398788E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    915(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      0.8457: real time      0.8521
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2035: real time      1.2121

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) :-0.3077987E-04  (-0.5004114E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0682012 magnetization 

  free energy =  -0.179877401867E+04  energy without entropy=  -0.179877401866E+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      0.5804: real time      0.5838
    FORCOR:  cpu time      0.1004: real time      0.1007
    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  =     -1798.77401867 eV

  energy  without entropy=    -1798.77401866  energy(sigma->0) =    -1798.77401866
 
 d Force =-0.2593521E-01[-0.845E-01, 0.326E-01]  d Energy =-0.2557213E-01-0.363E-03
 d Force =-0.1142007E+01[-0.143E+01,-0.853E+00]  d Ewald  =-0.1141996E+01-0.105E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.348351    1.122622
  FORCE total and by dimension   19.444383    3.089656
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.774019  see above
  kinetic energy EKIN   =        12.416402
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.357617 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1896: real time      0.1976
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135939.57 KBytes
  max/ min on nodes  :       7040.49       4324.46

    ORTHCH:  cpu time      0.2235: real time      0.2249
     LOOP+:  cpu time      8.5580: real time      8.6295


--------------------------------------- Iteration    916(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8404: real time      2.8613
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.9640: real time      2.9858

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.9577018E-02  (-0.2807881E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0702741 magnetization 

  free energy =  -0.179876441087E+04  energy without entropy=  -0.179876441087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    916(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2301: real time      0.2317
  RMM-DIIS:  cpu time      1.0605: real time      1.0714
    ORTHCH:  cpu time      0.0563: real time      0.0566
       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      1.4698: real time      1.4832

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1641512E-02  (-0.1730609E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0700050 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6931
  0.6931

  free energy =  -0.179876605238E+04  energy without entropy=  -0.179876605238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    916(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2287: real time      0.2303
  RMM-DIIS:  cpu time      1.2178: real time      1.2265
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6264: real time      1.6378

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4161306E-03  (-0.4149347E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0698269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6376
  0.6376  0.6376

  free energy =  -0.179876646851E+04  energy without entropy=  -0.179876646851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    916(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      0.8842: real time      0.8906
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2397: real time      1.2484

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.3090958E-04  (-0.4838012E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0698269 magnetization 

  free energy =  -0.179876649942E+04  energy without entropy=  -0.179876649942E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0501
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5800: real time      0.5836
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0501: 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  =     -1798.76649942 eV

  energy  without entropy=    -1798.76649942  energy(sigma->0) =    -1798.76649942
 
 d Force =-0.7807776E-02[-0.659E-01, 0.503E-01]  d Energy =-0.7519245E-02-0.289E-03
 d Force =-0.9717662E+00[-0.126E+01,-0.687E+00]  d Ewald  =-0.9717597E+00-0.652E-05


--------------------------------------------------------------------------------------------------------


    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     3.405937    1.123800
  FORCE total and by dimension   19.464778    3.139514
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.766499  see above
  kinetic energy EKIN   =        12.408716
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.357784 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1836: real time      0.2177
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135930.16 KBytes
  max/ min on nodes  :       7041.16       4324.75

    ORTHCH:  cpu time      0.2223: real time      0.2236
     LOOP+:  cpu time      8.6295: real time      8.7686


--------------------------------------- Iteration    917(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.8910: real time      2.9109
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0498: real time      0.0502
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.0165: real time      3.0374

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1014656E-01  (-0.2226628E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0712892 magnetization 

  free energy =  -0.179877661508E+04  energy without entropy=  -0.179877661508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    917(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0651
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.0167: real time      1.0245
    ORTHCH:  cpu time      0.0562: 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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4260: real time      1.4408

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1555192E-02  (-0.1644316E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0710038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6259
  0.6259

  free energy =  -0.179877817027E+04  energy without entropy=  -0.179877817027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    917(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2272: real time      0.2287
  RMM-DIIS:  cpu time      1.2187: real time      1.2275
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0494: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6250: real time      1.6367

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.4234907E-03  (-0.4277213E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0708192 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6189
  0.6189  0.6189

  free energy =  -0.179877859376E+04  energy without entropy=  -0.179877859376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    917(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      0.8162: real time      0.8222
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1723: real time      1.1805

 eigenvalue-minimisations  :  1166
 total energy-change (2. order) :-0.2362255E-04  (-0.4563349E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0708192 magnetization 

  free energy =  -0.179877861738E+04  energy without entropy=  -0.179877861738E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5814: real time      0.5846
    FORCOR:  cpu time      0.1015: 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  =     -1798.77861738 eV

  energy  without entropy=    -1798.77861738  energy(sigma->0) =    -1798.77861738
 
 d Force = 0.1180782E-01[-0.462E-01, 0.698E-01]  d Energy = 0.1211796E-01-0.310E-03
 d Force =-0.7815925E+00[-0.106E+01,-0.499E+00]  d Ewald  =-0.7815800E+00-0.124E-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     3.393302    1.122552
  FORCE total and by dimension   19.443178    3.120618
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.778617  see above
  kinetic energy EKIN   =        12.420525
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.358092 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1889: real time      0.2016
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135931.90 KBytes
  max/ min on nodes  :       7039.78       4324.34

    ORTHCH:  cpu time      0.2223: real time      0.2237
     LOOP+:  cpu time      8.5759: real time      8.6542


--------------------------------------- Iteration    918(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0133: real time      0.0134
     EDDAV:  cpu time      2.6542: real time      2.6737
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0512
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.7793: real time      2.7996

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.2938317E-01  (-0.2695376E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0713858 magnetization 

  free energy =  -0.179880797693E+04  energy without entropy=  -0.179880797693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    918(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0846: real time      0.0851
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.0217: real time      1.0288
    ORTHCH:  cpu time      0.0549: real time      0.0552
       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      1.4537: real time      1.4632

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1709487E-02  (-0.1849341E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0717171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6316
  0.6316

  free energy =  -0.179880968642E+04  energy without entropy=  -0.179880968642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    918(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      1.2250: real time      1.2345
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6352: real time      1.6472

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4638223E-03  (-0.4695768E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0719100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7415
  0.7415  0.7415

  free energy =  -0.179881015024E+04  energy without entropy=  -0.179881015024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    918(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2503: real time      0.2518
  RMM-DIIS:  cpu time      0.9058: real time      0.9121
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2840: real time      1.2927

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.1887945E-04  (-0.5640041E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0719100 magnetization 

  free energy =  -0.179881016912E+04  energy without entropy=  -0.179881016912E+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      0.5905: real time      0.5938
    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  =     -1798.81016912 eV

  energy  without entropy=    -1798.81016912  energy(sigma->0) =    -1798.81016912
 
 d Force = 0.3123860E-01[-0.271E-01, 0.896E-01]  d Energy = 0.3155174E-01-0.313E-03
 d Force =-0.5810535E+00[-0.864E+00,-0.298E+00]  d Ewald  =-0.5810371E+00-0.164E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: 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     3.313229    1.119018
  FORCE total and by dimension   19.381966    3.033880
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.810169  see above
  kinetic energy EKIN   =        12.451651
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.358518 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1864: real time      0.2240
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135939.84 KBytes
  max/ min on nodes  :       7040.38       4328.20

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.4973: real time      8.6088


--------------------------------------- Iteration    919(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7559: real time      2.7754
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8785: real time      2.8988

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.4687470E-01  (-0.2981775E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0726412 magnetization 

  free energy =  -0.179885702494E+04  energy without entropy=  -0.179885702494E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    919(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2291: real time      0.2311
  RMM-DIIS:  cpu time      1.0160: real time      1.0230
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4249: real time      1.4349

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1676050E-02  (-0.1827874E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0725291 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6573
  0.6573

  free energy =  -0.179885870099E+04  energy without entropy=  -0.179885870099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    919(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2271: real time      0.2286
  RMM-DIIS:  cpu time      1.2136: real time      1.2253
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6213: real time      1.6355

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4412647E-03  (-0.4439845E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0723783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7660
  0.7660  0.7660

  free energy =  -0.179885914226E+04  energy without entropy=  -0.179885914226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    919(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2680: real time      0.2702
  RMM-DIIS:  cpu time      0.8730: real time      0.8790
    ORTHCH:  cpu time      0.0562: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2690: real time      1.2781

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.1547999E-04  (-0.5315669E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0723783 magnetization 

  free energy =  -0.179885915774E+04  energy without entropy=  -0.179885915774E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0491: real time      0.0494
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5811: real time      0.5850
    FORCOR:  cpu time      0.1015: real time      0.1019
    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  =     -1798.85915774 eV

  energy  without entropy=    -1798.85915774  energy(sigma->0) =    -1798.85915774
 
 d Force = 0.4869331E-01[-0.104E-01, 0.108E+00]  d Energy = 0.4898861E-01-0.295E-03
 d Force =-0.3795195E+00[-0.664E+00,-0.949E-01]  d Ewald  =-0.3795099E+00-0.957E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.168911    1.113683
  FORCE total and by dimension   19.289557    2.885453
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.859158  see above
  kinetic energy EKIN   =        12.500142
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.359016 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1880: real time      0.2054
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135942.52 KBytes
  max/ min on nodes  :       7039.73       4329.30

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      8.5285: real time      8.6095


--------------------------------------- Iteration    920(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8000: real time      2.8199
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9228: real time      2.9435

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.6085593E-01  (-0.2847164E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0725068 magnetization 

  free energy =  -0.179891999818E+04  energy without entropy=  -0.179891999818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    920(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0814: real time      0.0826
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2247: real time      0.2262
  RMM-DIIS:  cpu time      1.0172: real time      1.0246
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0510
    MIXING:  cpu time      0.0084: real time      0.0084
    --------------------------------------------
      LOOP:  cpu time      1.4499: real time      1.4610

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1648353E-02  (-0.1769814E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0728245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6530
  0.6530

  free energy =  -0.179892164653E+04  energy without entropy=  -0.179892164653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    920(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0851: real time      0.0856
    SETDIJ:  cpu time      0.0140: real time      0.0141
    EDDIAG:  cpu time      0.2372: real time      0.2387
  RMM-DIIS:  cpu time      1.2562: real time      1.2655
    ORTHCH:  cpu time      0.0746: real time      0.0749
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0485: real time      0.0488
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7177: real time      1.7297

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4313590E-03  (-0.4316021E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0730025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7089
  0.7089  0.7089

  free energy =  -0.179892207789E+04  energy without entropy=  -0.179892207789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    920(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      0.8593: real time      0.8656
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2170: real time      1.2256

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.2174591E-04  (-0.5089586E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0730025 magnetization 

  free energy =  -0.179892209964E+04  energy without entropy=  -0.179892209964E+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      0.5796: real time      0.5841
    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  =     -1798.92209964 eV

  energy  without entropy=    -1798.92209964  energy(sigma->0) =    -1798.92209964
 
 d Force = 0.6266572E-01[ 0.249E-02, 0.123E+00]  d Energy = 0.6294190E-01-0.276E-03
 d Force =-0.1851377E+00[-0.473E+00, 0.103E+00]  d Ewald  =-0.1851335E+00-0.417E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.972240    1.107064
  FORCE total and by dimension   19.174919    2.687003
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.922100  see above
  kinetic energy EKIN   =        12.562539
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.359561 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   322.911
 mean temperature <T/S>/<1/S>  :   322.911

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1942: real time      0.2110
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135949.45 KBytes
  max/ min on nodes  :       7040.36       4329.57

    ORTHCH:  cpu time      0.2219: real time      0.2233
     LOOP+:  cpu time      8.6479: real time      8.7294


--------------------------------------- Iteration    921(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7028: real time      2.7220
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8291: real time      2.8491

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.7012486E-01  (-0.2520319E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0727418 magnetization 

  free energy =  -0.179899220275E+04  energy without entropy=  -0.179899220275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    921(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      1.0256: real time      1.0328
    ORTHCH:  cpu time      0.0566: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4321: real time      1.4420

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1820222E-02  (-0.1935584E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0729145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6621
  0.6621

  free energy =  -0.179899402298E+04  energy without entropy=  -0.179899402298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    921(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      1.2177: real time      1.2300
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6278: real time      1.6426

 eigenvalue-minimisations  :  1818
 total energy-change (2. order) :-0.5171766E-03  (-0.5171450E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0728915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6802
  0.6802  0.6802

  free energy =  -0.179899454015E+04  energy without entropy=  -0.179899454015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    921(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2254: real time      0.2269
  RMM-DIIS:  cpu time      0.8530: real time      0.8593
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2053: real time      1.2141

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.2883101E-04  (-0.5368273E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0728915 magnetization 

  free energy =  -0.179899456898E+04  energy without entropy=  -0.179899456898E+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      0.5805: real time      0.5841
    FORCOR:  cpu time      0.1010: 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  =     -1798.99456898 eV

  energy  without entropy=    -1798.99456898  energy(sigma->0) =    -1798.99456898
 
 d Force = 0.7219077E-01[ 0.108E-01, 0.134E+00]  d Energy = 0.7246934E-01-0.279E-03
 d Force =-0.4449922E-02[-0.297E+00, 0.288E+00]  d Ewald  =-0.4458474E-02 0.855E-05


--------------------------------------------------------------------------------------------------------


    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     2.842083    1.099947
  FORCE total and by dimension   19.051641    2.441073
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.994569  see above
  kinetic energy EKIN   =        12.634430
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.360139 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1899: real time      0.1986
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135944.83 KBytes
  max/ min on nodes  :       7038.59       4329.91

    ORTHCH:  cpu time      0.2209: real time      0.2223
     LOOP+:  cpu time      8.4294: real time      8.5031


--------------------------------------- Iteration    922(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8476: real time      2.8681
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0651: real time      0.0653
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9860: real time      3.0074

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.7516872E-01  (-0.2646396E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0720018 magnetization 

  free energy =  -0.179906970887E+04  energy without entropy=  -0.179906970887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    922(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0618
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.0191: real time      1.0262
    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      0.0509
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4288: real time      1.4393

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1673717E-02  (-0.1788669E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0726818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6767
  0.6767

  free energy =  -0.179907138259E+04  energy without entropy=  -0.179907138259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    922(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2265: real time      0.2280
  RMM-DIIS:  cpu time      1.2145: real time      1.2236
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6208: real time      1.6325

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.4535398E-03  (-0.4531802E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0729785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6748
  0.6748  0.6748

  free energy =  -0.179907183613E+04  energy without entropy=  -0.179907183613E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    922(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2250: real time      0.2266
  RMM-DIIS:  cpu time      0.8601: real time      0.8662
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2131: real time      1.2216

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.2691556E-04  (-0.5114378E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0729785 magnetization 

  free energy =  -0.179907186304E+04  energy without entropy=  -0.179907186304E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0496
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5785: real time      0.5822
    FORCOR:  cpu time      0.1006: real time      0.1011
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.07186304 eV

  energy  without entropy=    -1799.07186304  energy(sigma->0) =    -1799.07186304
 
 d Force = 0.7701090E-01[ 0.145E-01, 0.139E+00]  d Energy = 0.7729406E-01-0.283E-03
 d Force = 0.1580987E+00[-0.139E+00, 0.455E+00]  d Ewald  = 0.1580800E+00 0.188E-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     2.886773    1.093035
  FORCE total and by dimension   18.931926    2.311711
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.071863  see above
  kinetic energy EKIN   =        12.711137
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.360726 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1914: real time      0.1981
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135942.00 KBytes
  max/ min on nodes  :       7037.95       4330.95

    ORTHCH:  cpu time      0.2235: real time      0.2249
     LOOP+:  cpu time      8.5870: real time      8.6564


--------------------------------------- Iteration    923(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.9584: real time      2.9805
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0731: real time      0.0736
    MIXING:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      3.1069: real time      3.1303

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.7546745E-01  (-0.2481900E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0720380 magnetization 

  free energy =  -0.179914730358E+04  energy without entropy=  -0.179914730358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    923(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0632: real time      0.0637
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      1.0175: real time      1.0250
    ORTHCH:  cpu time      0.0566: real time      0.0574
       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      1.4325: real time      1.4430

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1585342E-02  (-0.1698779E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0725438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6551
  0.6551

  free energy =  -0.179914888892E+04  energy without entropy=  -0.179914888892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    923(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      1.2253: real time      1.2344
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6333: real time      1.6450

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4171662E-03  (-0.4184931E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0727176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6820
  0.6820  0.6820

  free energy =  -0.179914930609E+04  energy without entropy=  -0.179914930609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    923(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2506: real time      0.2522
  RMM-DIIS:  cpu time      0.8582: real time      0.8642
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2368: real time      1.2451

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.2140098E-04  (-0.4754406E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0727176 magnetization 

  free energy =  -0.179914932749E+04  energy without entropy=  -0.179914932749E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5831: real time      0.5866
    FORCOR:  cpu time      0.1015: 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  =     -1799.14932749 eV

  energy  without entropy=    -1799.14932749  energy(sigma->0) =    -1799.14932749
 
 d Force = 0.7713755E-01[ 0.135E-01, 0.141E+00]  d Energy = 0.7746445E-01-0.327E-03
 d Force = 0.3000036E+00[-0.164E-02, 0.602E+00]  d Ewald  = 0.2999736E+00 0.300E-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     2.899425    1.086798
  FORCE total and by dimension   18.823888    2.351751
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.149327  see above
  kinetic energy EKIN   =        12.787993
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.361335 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2013: real time      0.2095
    FEWALD:  cpu time      0.0120: real time      0.0120

 real space projection operators:
  total allocation   :     135950.20 KBytes
  max/ min on nodes  :       7036.04       4333.37

    ORTHCH:  cpu time      0.2329: real time      0.2344
     LOOP+:  cpu time      8.7758: real time      8.8487


--------------------------------------- Iteration    924(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7549: real time      2.7760
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0498: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8782: real time      2.9002

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.7112301E-01  (-0.2514719E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0713918 magnetization 

  free energy =  -0.179922042910E+04  energy without entropy=  -0.179922042910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    924(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0643
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2298: real time      0.2314
  RMM-DIIS:  cpu time      1.0154: real time      1.0232
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4254: real time      1.4400

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1700470E-02  (-0.1827576E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0723117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6432
  0.6432

  free energy =  -0.179922212957E+04  energy without entropy=  -0.179922212957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    924(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0610
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      1.2241: real time      1.2335
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6345: real time      1.6464

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4571884E-03  (-0.4593775E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0727944 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6881
  0.6881  0.6881

  free energy =  -0.179922258675E+04  energy without entropy=  -0.179922258675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    924(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      0.8576: real time      0.8639
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.2166: real time      1.2252

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.2175741E-04  (-0.5318566E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0727944 magnetization 

  free energy =  -0.179922260851E+04  energy without entropy=  -0.179922260851E+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      0.5789: real time      0.5823
    FORCOR:  cpu time      0.1017: real time      0.1025
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.22260851 eV

  energy  without entropy=    -1799.22260851  energy(sigma->0) =    -1799.22260851
 
 d Force = 0.7297938E-01[ 0.847E-02, 0.137E+00]  d Energy = 0.7328102E-01-0.302E-03
 d Force = 0.4206871E+00[ 0.115E+00, 0.727E+00]  d Ewald  = 0.4206513E+00 0.358E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.885418    1.081791
  FORCE total and by dimension   18.737169    2.358978
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.222609  see above
  kinetic energy EKIN   =        12.860731
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.361878 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1842: real time      0.2335
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135963.86 KBytes
  max/ min on nodes  :       7037.98       4334.64

    ORTHCH:  cpu time      0.2217: real time      0.2231
     LOOP+:  cpu time      8.4851: real time      8.6026


--------------------------------------- Iteration    925(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.7062: real time      2.7260
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8295: real time      2.8501

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.6370828E-01  (-0.2563395E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0717465 magnetization 

  free energy =  -0.179928629503E+04  energy without entropy=  -0.179928629503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    925(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0944: real time      0.0949
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      1.0169: real time      1.0247
    ORTHCH:  cpu time      0.0562: real time      0.0566
       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      1.4578: real time      1.4682

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1633068E-02  (-0.1771131E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0721968 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6325
  0.6325

  free energy =  -0.179928792810E+04  energy without entropy=  -0.179928792810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    925(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2294: real time      0.2313
  RMM-DIIS:  cpu time      1.2208: real time      1.2300
    ORTHCH:  cpu time      0.0567: real time      0.0569
       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      1.6291: real time      1.6411

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.4261430E-03  (-0.4289355E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0723373 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7273
  0.7273  0.7273

  free energy =  -0.179928835424E+04  energy without entropy=  -0.179928835424E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    925(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2665: real time      0.2681
  RMM-DIIS:  cpu time      0.8908: real time      0.8970
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2853: real time      1.2939

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.1692075E-04  (-0.5188802E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0723373 magnetization 

  free energy =  -0.179928837116E+04  energy without entropy=  -0.179928837116E+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      0.5800: real time      0.5833
    FORCOR:  cpu time      0.1008: real time      0.1011
    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  =     -1799.28837116 eV

  energy  without entropy=    -1799.28837116  energy(sigma->0) =    -1799.28837116
 
 d Force = 0.6542566E-01[ 0.278E-03, 0.131E+00]  d Energy = 0.6576265E-01-0.337E-03
 d Force = 0.5209174E+00[ 0.211E+00, 0.830E+00]  d Ewald  = 0.5208877E+00 0.297E-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     2.840831    1.078204
  FORCE total and by dimension   18.675047    2.331159
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.288371  see above
  kinetic energy EKIN   =        12.925969
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.362402 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1913: real time      0.1988
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135964.05 KBytes
  max/ min on nodes  :       7037.80       4337.57

    ORTHCH:  cpu time      0.2239: real time      0.2253
     LOOP+:  cpu time      8.5425: real time      8.6153


--------------------------------------- Iteration    926(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.7775: real time      2.7978
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8994: real time      2.9207

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.5329451E-01  (-0.2029189E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0708524 magnetization 

  free energy =  -0.179934164875E+04  energy without entropy=  -0.179934164875E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    926(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.0222: real time      1.0300
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4339: real time      1.4443

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1730095E-02  (-0.1891633E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0718510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6477
  0.6477

  free energy =  -0.179934337885E+04  energy without entropy=  -0.179934337885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    926(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.2502: real time      1.2597
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6592: real time      1.6713

 eigenvalue-minimisations  :  1822
 total energy-change (2. order) :-0.5227223E-03  (-0.5271582E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0723756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7269
  0.7269  0.7269

  free energy =  -0.179934390157E+04  energy without entropy=  -0.179934390157E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    926(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2256: real time      0.2271
  RMM-DIIS:  cpu time      0.8807: real time      0.8878
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2342: real time      1.2438

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.1556840E-04  (-0.5371666E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0723756 magnetization 

  free energy =  -0.179934391714E+04  energy without entropy=  -0.179934391714E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5789: real time      0.5823
    FORCOR:  cpu time      0.1001: real time      0.1005
    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  =     -1799.34391714 eV

  energy  without entropy=    -1799.34391714  energy(sigma->0) =    -1799.34391714
 
 d Force = 0.5524669E-01[-0.104E-01, 0.121E+00]  d Energy = 0.5554597E-01-0.299E-03
 d Force = 0.6028624E+00[ 0.291E+00, 0.915E+00]  d Ewald  = 0.6028311E+00 0.312E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: 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     2.767781    1.076203
  FORCE total and by dimension   18.640386    2.266578
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.343917  see above
  kinetic energy EKIN   =        12.981090
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.362827 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1846: real time      0.2136
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135954.30 KBytes
  max/ min on nodes  :       7034.80       4338.31

    ORTHCH:  cpu time      0.2226: real time      0.2240
     LOOP+:  cpu time      8.5547: real time      8.6675


--------------------------------------- Iteration    927(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7645: real time      2.7840
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8885: real time      2.9088

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.4130292E-01  (-0.3078321E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0716115 magnetization 

  free energy =  -0.179938520449E+04  energy without entropy=  -0.179938520449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    927(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0864: real time      0.0881
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2252: real time      0.2266
  RMM-DIIS:  cpu time      1.0611: real time      1.0691
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4918: real time      1.5036

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1813641E-02  (-0.1973381E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0719720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6836
  0.6836

  free energy =  -0.179938701813E+04  energy without entropy=  -0.179938701813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    927(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2293: real time      0.2311
  RMM-DIIS:  cpu time      1.2685: real time      1.2780
    ORTHCH:  cpu time      0.0556: real time      0.0558
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6769: real time      1.6892

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.4996690E-03  (-0.4970597E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0720580 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7668
  0.7668  0.7668

  free energy =  -0.179938751780E+04  energy without entropy=  -0.179938751780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    927(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      0.8776: real time      0.8847
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2325: real time      1.2419

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.2487907E-04  (-0.5938879E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0720580 magnetization 

  free energy =  -0.179938754268E+04  energy without entropy=  -0.179938754268E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5813: real time      0.5848
    FORCOR:  cpu time      0.1016: real time      0.1019
    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  =     -1799.38754268 eV

  energy  without entropy=    -1799.38754268  energy(sigma->0) =    -1799.38754268
 
 d Force = 0.4328158E-01[-0.226E-01, 0.109E+00]  d Energy = 0.4362554E-01-0.344E-03
 d Force = 0.6692349E+00[ 0.356E+00, 0.983E+00]  d Ewald  = 0.6692095E+00 0.254E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.671636    1.075774
  FORCE total and by dimension   18.632956    2.234578
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.387543  see above
  kinetic energy EKIN   =        13.024310
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.363233 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1920: real time      0.1989
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135952.63 KBytes
  max/ min on nodes  :       7033.34       4340.27

    ORTHCH:  cpu time      0.2208: real time      0.2221
     LOOP+:  cpu time      8.6268: real time      8.6982


--------------------------------------- Iteration    928(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7843: real time      2.8048
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9059: real time      2.9273

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.2902376E-01  (-0.2112258E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0710906 magnetization 

  free energy =  -0.179941654156E+04  energy without entropy=  -0.179941654156E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    928(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.0129: real time      1.0203
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: 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      1.4217: real time      1.4317

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1473437E-02  (-0.1594279E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0718052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6888
  0.6888

  free energy =  -0.179941801499E+04  energy without entropy=  -0.179941801499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    928(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.2220: real time      1.2308
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6311: real time      1.6424

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.3972467E-03  (-0.3971590E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0722167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6685
  0.6685  0.6685

  free energy =  -0.179941841224E+04  energy without entropy=  -0.179941841224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    928(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2273: real time      0.2289
  RMM-DIIS:  cpu time      0.8216: real time      0.8277
    ORTHCH:  cpu time      0.0549: real time      0.0553
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.1751: real time      1.1837

 eigenvalue-minimisations  :  1179
 total energy-change (2. order) :-0.2159505E-04  (-0.4469775E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0722167 magnetization 

  free energy =  -0.179941843384E+04  energy without entropy=  -0.179941843384E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0498
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5802: real time      0.5836
    FORCOR:  cpu time      0.1014: real time      0.1017
    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  =     -1799.41843384 eV

  energy  without entropy=    -1799.41843384  energy(sigma->0) =    -1799.41843384
 
 d Force = 0.3057944E-01[-0.353E-01, 0.965E-01]  d Energy = 0.3089116E-01-0.312E-03
 d Force = 0.7231283E+00[ 0.409E+00, 0.104E+01]  d Ewald  = 0.7231175E+00 0.108E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.557651    1.077026
  FORCE total and by dimension   18.654632    2.205764
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.418434  see above
  kinetic energy EKIN   =        13.054891
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.363543 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1814: real time      0.2271
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135964.34 KBytes
  max/ min on nodes  :       7033.00       4339.95

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.4633: real time      8.5710


--------------------------------------- Iteration    929(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8777: real time      2.8975
       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      3.0012: real time      3.0219

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1677446E-01  (-0.1882845E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0720763 magnetization 

  free energy =  -0.179943518670E+04  energy without entropy=  -0.179943518670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    929(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0612
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      1.0167: real time      1.0240
    ORTHCH:  cpu time      0.0546: real time      0.0548
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4241: real time      1.4347

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1465715E-02  (-0.1573226E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0721659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6629
  0.6629

  free energy =  -0.179943665242E+04  energy without entropy=  -0.179943665242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    929(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2271: real time      0.2287
  RMM-DIIS:  cpu time      1.2173: real time      1.2261
    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      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6244: real time      1.6358

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4035527E-03  (-0.4064279E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0721214 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6436
  0.6436  0.6436

  free energy =  -0.179943705597E+04  energy without entropy=  -0.179943705597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    929(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2262: real time      0.2277
  RMM-DIIS:  cpu time      0.8249: real time      0.8309
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1787: real time      1.1871

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.2208293E-04  (-0.4492443E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0721214 magnetization 

  free energy =  -0.179943707805E+04  energy without entropy=  -0.179943707805E+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      0.5817: real time      0.5850
    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  =     -1799.43707805 eV

  energy  without entropy=    -1799.43707805  energy(sigma->0) =    -1799.43707805
 
 d Force = 0.1824959E-01[-0.473E-01, 0.838E-01]  d Energy = 0.1864422E-01-0.395E-03
 d Force = 0.7675077E+00[ 0.454E+00, 0.108E+01]  d Ewald  = 0.7675027E+00 0.495E-05


--------------------------------------------------------------------------------------------------------


    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     2.428005    1.079666
  FORCE total and by dimension   18.700368    2.288825
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.437078  see above
  kinetic energy EKIN   =        13.073200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.363878 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1887: real time      0.2016
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135956.14 KBytes
  max/ min on nodes  :       7033.84       4339.66

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.5644: real time      8.6380


--------------------------------------- Iteration    930(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0715: real time      0.0721
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      2.9482: real time      2.9714
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0853: real time      3.1095

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.5595399E-02  (-0.2075594E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0714868 magnetization 

  free energy =  -0.179944265137E+04  energy without entropy=  -0.179944265137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    930(   2)  ---------------------------------------


    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      0.2330
  RMM-DIIS:  cpu time      1.0171: real time      1.0245
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4280: real time      1.4381

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1606771E-02  (-0.1743466E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0721146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6621
  0.6621

  free energy =  -0.179944425814E+04  energy without entropy=  -0.179944425814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    930(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      1.2535: real time      1.2624
    ORTHCH:  cpu time      0.0831: real time      0.0835
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6860: real time      1.6975

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.4581110E-03  (-0.4616198E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0724307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6946
  0.6946  0.6946

  free energy =  -0.179944471625E+04  energy without entropy=  -0.179944471625E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    930(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1039: real time      0.1046
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2413: real time      0.2427
  RMM-DIIS:  cpu time      0.8431: real time      0.8493
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2580: real time      1.2666

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.1806362E-04  (-0.4917732E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0724307 magnetization 

  free energy =  -0.179944473432E+04  energy without entropy=  -0.179944473432E+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      0.6327: real time      0.6391
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0482: 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  =     -1799.44473432 eV

  energy  without entropy=    -1799.44473432  energy(sigma->0) =    -1799.44473432
 
 d Force = 0.7235656E-02[-0.578E-01, 0.723E-01]  d Energy = 0.7656261E-02-0.421E-03
 d Force = 0.8052214E+00[ 0.493E+00, 0.112E+01]  d Ewald  = 0.8052236E+00-0.221E-05


--------------------------------------------------------------------------------------------------------


    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     2.460666    1.083339
  FORCE total and by dimension   18.763988    2.403174
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.444734  see above
  kinetic energy EKIN   =        13.080543
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.364191 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   334.121
 mean temperature <T/S>/<1/S>  :   334.121

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1926: real time      0.2334
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135958.28 KBytes
  max/ min on nodes  :       7034.92       4340.50

    ORTHCH:  cpu time      0.2219: real time      0.2232
     LOOP+:  cpu time      8.8462: real time      8.9597


--------------------------------------- Iteration    931(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8258: real time      2.8457
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9489: real time      2.9696

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.3566202E-02  (-0.2393060E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0723160 magnetization 

  free energy =  -0.179944115005E+04  energy without entropy=  -0.179944115005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    931(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0636
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.0160: real time      1.0232
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4251: real time      1.4401

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1628003E-02  (-0.1778176E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0723020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6606
  0.6606

  free energy =  -0.179944277805E+04  energy without entropy=  -0.179944277805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    931(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2274: real time      0.2296
  RMM-DIIS:  cpu time      1.2290: real time      1.2378
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6363: real time      1.6485

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.4507149E-03  (-0.4548859E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0722304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7282
  0.7282  0.7282

  free energy =  -0.179944322877E+04  energy without entropy=  -0.179944322877E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    931(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2257: real time      0.2271
  RMM-DIIS:  cpu time      0.8506: real time      0.8569
    ORTHCH:  cpu time      0.0552: real time      0.0556
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2042: real time      1.2127

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.1647718E-04  (-0.5173796E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0722304 magnetization 

  free energy =  -0.179944324524E+04  energy without entropy=  -0.179944324524E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0497
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5793: real time      0.5828
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.44324524 eV

  energy  without entropy=    -1799.44324524  energy(sigma->0) =    -1799.44324524
 
 d Force =-0.1852325E-02[-0.664E-01, 0.627E-01]  d Energy =-0.1489071E-02-0.363E-03
 d Force = 0.8382195E+00[ 0.527E+00, 0.115E+01]  d Ewald  = 0.8382259E+00-0.642E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.562981    1.087900
  FORCE total and by dimension   18.842987    2.503084
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.443245  see above
  kinetic energy EKIN   =        13.078833
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.364412 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1927: real time      0.1990
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135970.48 KBytes
  max/ min on nodes  :       7034.27       4342.56

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      8.5541: real time      8.6275


--------------------------------------- Iteration    932(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.6850: real time      2.7045
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8095: real time      2.8300

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1001200E-01  (-0.2020808E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0715660 magnetization 

  free energy =  -0.179943321676E+04  energy without entropy=  -0.179943321676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    932(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0817: real time      0.0822
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2256: real time      0.2273
  RMM-DIIS:  cpu time      1.0165: real time      1.0247
    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      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4442: real time      1.4551

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1437552E-02  (-0.1594796E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0721754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6601
  0.6601

  free energy =  -0.179943465432E+04  energy without entropy=  -0.179943465432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    932(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2281: real time      0.2297
  RMM-DIIS:  cpu time      1.3336: real time      1.3445
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0488: real time      0.0490
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7406: real time      1.7541

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4023878E-03  (-0.4067409E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0725246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7495
  0.7495  0.7495

  free energy =  -0.179943505670E+04  energy without entropy=  -0.179943505670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    932(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2251: real time      0.2267
  RMM-DIIS:  cpu time      0.8464: real time      0.8630
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1988: real time      1.2178

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.1144222E-04  (-0.4854868E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0725246 magnetization 

  free energy =  -0.179943506815E+04  energy without entropy=  -0.179943506815E+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      0.5788: real time      0.5821
    FORCOR:  cpu time      0.1017: 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  =     -1799.43506815 eV

  energy  without entropy=    -1799.43506815  energy(sigma->0) =    -1799.43506815
 
 d Force =-0.8524530E-02[-0.723E-01, 0.552E-01]  d Energy =-0.8177098E-02-0.347E-03
 d Force = 0.8676621E+00[ 0.559E+00, 0.118E+01]  d Ewald  = 0.8676800E+00-0.179E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.644926    1.092604
  FORCE total and by dimension   18.924449    2.581603
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.435068  see above
  kinetic energy EKIN   =        13.070467
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.364601 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1946: real time      0.2011
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135967.52 KBytes
  max/ min on nodes  :       7032.12       4342.94

    ORTHCH:  cpu time      0.2224: real time      0.2237
     LOOP+:  cpu time      8.5331: real time      8.6145


--------------------------------------- Iteration    933(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.6962: real time      2.7154
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8221: real time      2.8421

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1400181E-01  (-0.2135107E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0723038 magnetization 

  free energy =  -0.179942105490E+04  energy without entropy=  -0.179942105490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    933(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.0170: real time      1.0246
    ORTHCH:  cpu time      0.0568: real time      0.0570
       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      1.4260: real time      1.4363

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1465815E-02  (-0.1614705E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0724035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6833
  0.6833

  free energy =  -0.179942252071E+04  energy without entropy=  -0.179942252071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    933(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      1.2668: real time      1.2778
    ORTHCH:  cpu time      0.0563: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6732: real time      1.6871

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4082197E-03  (-0.4101346E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0723602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7225
  0.7225  0.7225

  free energy =  -0.179942292893E+04  energy without entropy=  -0.179942292893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    933(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      0.8407: real time      0.8475
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1978: real time      1.2069

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.1684114E-04  (-0.4745054E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0723602 magnetization 

  free energy =  -0.179942294577E+04  energy without entropy=  -0.179942294577E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0501
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5816: real time      0.5850
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0504: real time      0.0505
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.42294577 eV

  energy  without entropy=    -1799.42294577  energy(sigma->0) =    -1799.42294577
 
 d Force =-0.1248042E-01[-0.755E-01, 0.506E-01]  d Energy =-0.1212237E-01-0.358E-03
 d Force = 0.8934853E+00[ 0.587E+00, 0.120E+01]  d Ewald  = 0.8935045E+00-0.192E-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     2.711992    1.097299
  FORCE total and by dimension   19.005775    2.641250
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.422946  see above
  kinetic energy EKIN   =        13.058146
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.364800 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1908: real time      0.1992
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135954.89 KBytes
  max/ min on nodes  :       7030.74       4342.38

    ORTHCH:  cpu time      0.2229: real time      0.2241
     LOOP+:  cpu time      8.4584: real time      8.5302


--------------------------------------- Iteration    934(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7310: real time      2.7517
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8541: real time      2.8757

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1538194E-01  (-0.2203129E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0717010 magnetization 

  free energy =  -0.179940754699E+04  energy without entropy=  -0.179940754699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    934(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0857: real time      0.0869
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2726: real time      0.2743
  RMM-DIIS:  cpu time      1.0306: real time      1.0388
    ORTHCH:  cpu time      0.0769: real time      0.0775
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0730: real time      0.0732
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5533: real time      1.5651

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1523177E-02  (-0.1659057E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0723131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6787
  0.6787

  free energy =  -0.179940907017E+04  energy without entropy=  -0.179940907017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    934(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2267: real time      0.2282
  RMM-DIIS:  cpu time      1.2286: real time      1.2374
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6354: real time      1.6468

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4260035E-03  (-0.4287474E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0726003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7035
  0.7035  0.7035

  free energy =  -0.179940949617E+04  energy without entropy=  -0.179940949617E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    934(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2303: real time      0.2325
  RMM-DIIS:  cpu time      0.8423: real time      0.8483
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2004: real time      1.2094

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.2038965E-04  (-0.4839098E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0726003 magnetization 

  free energy =  -0.179940951656E+04  energy without entropy=  -0.179940951656E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5774: real time      0.5817
    FORCOR:  cpu time      0.1001: real time      0.1187
    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  =     -1799.40951656 eV

  energy  without entropy=    -1799.40951656  energy(sigma->0) =    -1799.40951656
 
 d Force =-0.1380282E-01[-0.762E-01, 0.486E-01]  d Energy =-0.1342921E-01-0.374E-03
 d Force = 0.9149797E+00[ 0.610E+00, 0.122E+01]  d Ewald  = 0.9150006E+00-0.210E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: 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     2.753294    1.101385
  FORCE total and by dimension   19.076541    2.679974
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.409517  see above
  kinetic energy EKIN   =        13.044485
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.365031 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1853: real time      0.2140
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135959.70 KBytes
  max/ min on nodes  :       7032.95       4339.99

    ORTHCH:  cpu time      0.2224: real time      0.2237
     LOOP+:  cpu time      8.5704: real time      8.6903


--------------------------------------- Iteration    935(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7203: real time      2.7393
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0497: real time      0.0501
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8426: real time      2.8626

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1443793E-01  (-0.2453905E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0722550 magnetization 

  free energy =  -0.179939505824E+04  energy without entropy=  -0.179939505824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    935(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.0159: real time      1.0237
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4270: real time      1.4373

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1514822E-02  (-0.1660951E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0723404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6947
  0.6947

  free energy =  -0.179939657306E+04  energy without entropy=  -0.179939657306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    935(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2262: real time      0.2277
  RMM-DIIS:  cpu time      1.2234: real time      1.2319
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6282: real time      1.6397

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4121107E-03  (-0.4140568E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0722594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7086
  0.7086  0.7086

  free energy =  -0.179939698517E+04  energy without entropy=  -0.179939698517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    935(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2265: real time      0.2279
  RMM-DIIS:  cpu time      0.8373: real time      0.8433
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1921: real time      1.2002

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.1885924E-04  (-0.4781408E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0722594 magnetization 

  free energy =  -0.179939700403E+04  energy without entropy=  -0.179939700403E+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      0.5780: real time      0.5819
    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  =     -1799.39700403 eV

  energy  without entropy=    -1799.39700403  energy(sigma->0) =    -1799.39700403
 
 d Force =-0.1285958E-01[-0.748E-01, 0.491E-01]  d Energy =-0.1251253E-01-0.347E-03
 d Force = 0.9301803E+00[ 0.626E+00, 0.123E+01]  d Ewald  = 0.9302101E+00-0.298E-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     2.778607    1.104394
  FORCE total and by dimension   19.128662    2.697010
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.397004  see above
  kinetic energy EKIN   =        13.031731
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.365273 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1918: real time      0.1985
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135960.71 KBytes
  max/ min on nodes  :       7029.25       4341.26

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      8.4268: real time      8.4943


--------------------------------------- Iteration    936(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0128: real time      0.0128
     EDDAV:  cpu time      2.8796: real time      2.9002
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.0053: real time      3.0267

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1211442E-01  (-0.2698977E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0712872 magnetization 

  free energy =  -0.179938487075E+04  energy without entropy=  -0.179938487074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    936(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0632
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      1.0170: real time      1.0243
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4269: real time      1.4375

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1623809E-02  (-0.1763988E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0718966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6786
  0.6786

  free energy =  -0.179938649456E+04  energy without entropy=  -0.179938649455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    936(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2250: real time      0.2266
  RMM-DIIS:  cpu time      1.2204: real time      1.2294
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6249: real time      1.6365

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4570668E-03  (-0.4594171E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0722128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7038
  0.7038  0.7038

  free energy =  -0.179938695162E+04  energy without entropy=  -0.179938695162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    936(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2260: real time      0.2275
  RMM-DIIS:  cpu time      0.8669: real time      0.8731
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2212: real time      1.2299

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.2054129E-04  (-0.4910387E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0722128 magnetization 

  free energy =  -0.179938697216E+04  energy without entropy=  -0.179938697216E+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      0.5794: real time      0.5831
    FORCOR:  cpu time      0.1000: real time      0.1004
    FORHAR:  cpu time      0.0606: 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  =     -1799.38697216 eV

  energy  without entropy=    -1799.38697216  energy(sigma->0) =    -1799.38697216
 
 d Force =-0.1038264E-01[-0.721E-01, 0.513E-01]  d Energy =-0.1003186E-01-0.351E-03
 d Force = 0.9363437E+00[ 0.633E+00, 0.124E+01]  d Ewald  = 0.9363718E+00-0.282E-04


--------------------------------------------------------------------------------------------------------


    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     2.787926    1.106249
  FORCE total and by dimension   19.160795    2.694371
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.386972  see above
  kinetic energy EKIN   =        13.021411
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.365561 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1843: real time      0.2318
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135959.57 KBytes
  max/ min on nodes  :       7028.88       4341.29

    ORTHCH:  cpu time      0.2225: real time      0.2238
     LOOP+:  cpu time      8.6355: real time      8.7483


--------------------------------------- Iteration    937(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8555: real time      2.8769
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0491: real time      0.0494
    MIXING:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9782: real time      3.0006

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.8749527E-02  (-0.2804922E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0716499 magnetization 

  free energy =  -0.179937820210E+04  energy without entropy=  -0.179937820209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    937(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0131: real time      0.0131
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.0171: real time      1.0247
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4266: real time      1.4368

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1563312E-02  (-0.1725213E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0715581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6842
  0.6842

  free energy =  -0.179937976541E+04  energy without entropy=  -0.179937976540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    937(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2279: real time      0.2297
  RMM-DIIS:  cpu time      1.2434: real time      1.2521
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0503: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6505: real time      1.6621

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4173577E-03  (-0.4166739E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0714567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7554
  0.7554  0.7554

  free energy =  -0.179938018277E+04  energy without entropy=  -0.179938018276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    937(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2257: real time      0.2272
  RMM-DIIS:  cpu time      0.8917: real time      0.8982
    ORTHCH:  cpu time      0.0669: real time      0.0673
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2562: real time      1.2651

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.1706673E-04  (-0.5068709E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0714567 magnetization 

  free energy =  -0.179938019983E+04  energy without entropy=  -0.179938019982E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5932: real time      0.5966
    FORCOR:  cpu time      0.1014: 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  =     -1799.38019983 eV

  energy  without entropy=    -1799.38019982  energy(sigma->0) =    -1799.38019983
 
 d Force =-0.7096998E-02[-0.687E-01, 0.545E-01]  d Energy =-0.6772332E-02-0.325E-03
 d Force = 0.9306145E+00[ 0.627E+00, 0.123E+01]  d Ewald  = 0.9306499E+00-0.354E-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     2.822979    1.106762
  FORCE total and by dimension   19.169674    2.670838
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.380200  see above
  kinetic energy EKIN   =        13.014327
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.365873 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.2313: real time      0.2382
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135956.55 KBytes
  max/ min on nodes  :       7028.70       4340.77

    ORTHCH:  cpu time      0.2212: real time      0.2226
     LOOP+:  cpu time      8.7013: real time      8.7735


--------------------------------------- Iteration    938(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0641: real time      0.0647
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.6801: real time      2.7003
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.8092: real time      2.8303

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.5843715E-02  (-0.2589102E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0699600 magnetization 

  free energy =  -0.179937433905E+04  energy without entropy=  -0.179937433903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    938(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0643
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      1.0256: real time      1.0331
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4334: real time      1.4477

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1811633E-02  (-0.1962486E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0706290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6703
  0.6703

  free energy =  -0.179937615068E+04  energy without entropy=  -0.179937615066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    938(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2274: real time      0.2292
  RMM-DIIS:  cpu time      1.2206: real time      1.2291
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6270: real time      1.6384

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4987094E-03  (-0.4980009E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0709539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7368
  0.7368  0.7368

  free energy =  -0.179937664939E+04  energy without entropy=  -0.179937664937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    938(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      0.8571: real time      0.8635
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2125: real time      1.2211

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.2584561E-04  (-0.5506065E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0709539 magnetization 

  free energy =  -0.179937667524E+04  energy without entropy=  -0.179937667522E+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      0.5789: real time      0.5825
    FORCOR:  cpu time      0.1004: 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  =     -1799.37667524 eV

  energy  without entropy=    -1799.37667522  energy(sigma->0) =    -1799.37667523
 
 d Force =-0.3861482E-02[-0.657E-01, 0.580E-01]  d Energy =-0.3524593E-02-0.337E-03
 d Force = 0.9102501E+00[ 0.606E+00, 0.121E+01]  d Ewald  = 0.9102870E+00-0.368E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: 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     2.817979    1.106124
  FORCE total and by dimension   19.158638    2.627644
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0124

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.376675  see above
  kinetic energy EKIN   =        13.010436
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.366240 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1848: real time      0.2276
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135966.14 KBytes
  max/ min on nodes  :       7029.16       4342.04

    ORTHCH:  cpu time      0.2228: real time      0.2242
     LOOP+:  cpu time      8.4152: real time      8.5385


--------------------------------------- Iteration    939(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7006: real time      2.7196
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8240: real time      2.8439

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3592752E-02  (-0.3200724E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0698984 magnetization 

  free energy =  -0.179937305664E+04  energy without entropy=  -0.179937305659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    939(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0863: real time      0.0869
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2247: real time      0.2268
  RMM-DIIS:  cpu time      1.0188: real time      1.0262
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4490: real time      1.4597

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1869017E-02  (-0.2003487E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0698420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6670
  0.6670

  free energy =  -0.179937492566E+04  energy without entropy=  -0.179937492560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    939(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2433: real time      0.2466
  RMM-DIIS:  cpu time      1.2820: real time      1.6547
    ORTHCH:  cpu time      0.0881: real time      0.2663
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7373: real time      2.2923

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.5125484E-03  (-0.5106169E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0697180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7286
  0.7286  0.7286

  free energy =  -0.179937543821E+04  energy without entropy=  -0.179937543815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    939(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2498: real time      0.2533
  RMM-DIIS:  cpu time      0.8785: real time      0.8848
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.2553: real time      1.2659

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) :-0.2805643E-04  (-0.5679756E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0697180 magnetization 

  free energy =  -0.179937546626E+04  energy without entropy=  -0.179937546621E+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      0.5824: real time      0.5860
    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  =     -1799.37546626 eV

  energy  without entropy=    -1799.37546621  energy(sigma->0) =    -1799.37546624
 
 d Force =-0.1582266E-02[-0.639E-01, 0.608E-01]  d Energy =-0.1208976E-02-0.373E-03
 d Force = 0.8730623E+00[ 0.567E+00, 0.118E+01]  d Ewald  = 0.8730992E+00-0.369E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0756


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.893412    1.104659
  FORCE total and by dimension   19.133260    2.580721
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.375466  see above
  kinetic energy EKIN   =        13.008793
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.366673 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1928: real time      0.2000
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135958.19 KBytes
  max/ min on nodes  :       7027.61       4342.33

    ORTHCH:  cpu time      0.2238: real time      0.2252
     LOOP+:  cpu time      8.6076: real time      9.2218


--------------------------------------- Iteration    940(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7363: real time      2.7568
       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      2.8600: real time      2.8815

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.2506155E-02  (-0.3184329E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0676648 magnetization 

  free energy =  -0.179937293205E+04  energy without entropy=  -0.179937293194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    940(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2302: real time      0.2328
  RMM-DIIS:  cpu time      1.0399: real time      1.0485
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4490: real time      1.4613

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1706343E-02  (-0.1821295E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0684067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6617
  0.6617

  free energy =  -0.179937463839E+04  energy without entropy=  -0.179937463828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    940(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2265: real time      0.2280
  RMM-DIIS:  cpu time      1.2131: real time      1.2222
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6222: real time      1.6339

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4595863E-03  (-0.4565067E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0687902 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6998
  0.6998  0.6998

  free energy =  -0.179937509798E+04  energy without entropy=  -0.179937509787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    940(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2286: real time      0.2303
  RMM-DIIS:  cpu time      0.8436: real time      0.8503
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1998: real time      1.2091

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) :-0.2606031E-04  (-0.5028078E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0687902 magnetization 

  free energy =  -0.179937512404E+04  energy without entropy=  -0.179937512393E+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      0.5782: real time      0.5817
    FORCOR:  cpu time      0.1001: real time      0.1005
    FORHAR:  cpu time      0.0502: real time      0.0503
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.37512404 eV

  energy  without entropy=    -1799.37512393  energy(sigma->0) =    -1799.37512399
 
 d Force =-0.7066297E-03[-0.635E-01, 0.621E-01]  d Energy =-0.3422216E-03-0.364E-03
 d Force = 0.8181241E+00[ 0.510E+00, 0.113E+01]  d Ewald  = 0.8181526E+00-0.285E-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     2.953722    1.102662
  FORCE total and by dimension   19.098662    2.513540
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.375124  see above
  kinetic energy EKIN   =        13.008011
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.367113 eV

  maximum distance moved by ions :      0.98E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   337.258
 mean temperature <T/S>/<1/S>  :   337.258

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1922: real time      0.2799
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135952.26 KBytes
  max/ min on nodes  :       7027.84       4339.03

    ORTHCH:  cpu time      0.2212: real time      0.2225
     LOOP+:  cpu time      8.4649: real time      8.6178


--------------------------------------- Iteration    941(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.9367: real time      2.9570
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0601: real time      3.0814

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.3147026E-02  (-0.2955997E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0668820 magnetization 

  free energy =  -0.179937195096E+04  energy without entropy=  -0.179937195077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    941(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0828: real time      0.0845
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2819: real time      0.2836
  RMM-DIIS:  cpu time      1.0261: real time      1.0336
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5111: real time      1.5225

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1722924E-02  (-0.1840376E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0671060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6506
  0.6506

  free energy =  -0.179937367388E+04  energy without entropy=  -0.179937367369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    941(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2264: real time      0.2281
  RMM-DIIS:  cpu time      1.2184: real time      1.2279
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6253: real time      1.6377

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.4696989E-03  (-0.4693641E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0672216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6834
  0.6834  0.6834

  free energy =  -0.179937414358E+04  energy without entropy=  -0.179937414339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    941(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2271: real time      0.2285
  RMM-DIIS:  cpu time      0.8487: real time      0.8552
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2038: real time      1.2126

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.2337015E-04  (-0.4978706E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0672216 magnetization 

  free energy =  -0.179937416695E+04  energy without entropy=  -0.179937416676E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0496
    FORLOC:  cpu time      0.0392: real time      0.0394
    FORNL :  cpu time      0.5796: real time      0.5847
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0497: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.37416695 eV

  energy  without entropy=    -1799.37416676  energy(sigma->0) =    -1799.37416686
 
 d Force =-0.1327404E-02[-0.646E-01, 0.619E-01]  d Energy =-0.9570933E-03-0.370E-03
 d Force = 0.7459138E+00[ 0.436E+00, 0.106E+01]  d Ewald  = 0.7459436E+00-0.298E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: 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     2.999363    1.100714
  FORCE total and by dimension   19.064930    2.391755
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.374167  see above
  kinetic energy EKIN   =        13.006613
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.367554 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1842: real time      0.2225
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135953.51 KBytes
  max/ min on nodes  :       7030.04       4339.06

    ORTHCH:  cpu time      0.2222: real time      0.2235
     LOOP+:  cpu time      8.7309: real time      8.8448


--------------------------------------- Iteration    942(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7564: real time      2.7764
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8802: real time      2.9010

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.5263959E-02  (-0.2968215E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0649687 magnetization 

  free energy =  -0.179936887962E+04  energy without entropy=  -0.179936887936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    942(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2274: real time      0.2295
  RMM-DIIS:  cpu time      1.0190: real time      1.0263
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4254: real time      1.4359

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1759221E-02  (-0.1874873E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0654588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6506
  0.6506

  free energy =  -0.179937063884E+04  energy without entropy=  -0.179937063859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    942(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2266: real time      0.2281
  RMM-DIIS:  cpu time      1.2241: real time      1.2329
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6301: real time      1.6415

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.4934082E-03  (-0.4932204E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0658259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7026
  0.7026  0.7026

  free energy =  -0.179937113225E+04  energy without entropy=  -0.179937113199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    942(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2258: real time      0.2274
  RMM-DIIS:  cpu time      0.8533: real time      0.8600
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2082: real time      1.2173

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.2606635E-04  (-0.5236396E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0658259 magnetization 

  free energy =  -0.179937115832E+04  energy without entropy=  -0.179937115806E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0501
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5822: real time      0.5857
    FORCOR:  cpu time      0.1012: 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  =     -1799.37115832 eV

  energy  without entropy=    -1799.37115806  energy(sigma->0) =    -1799.37115819
 
 d Force =-0.3454871E-02[-0.672E-01, 0.603E-01]  d Energy =-0.3008633E-02-0.446E-03
 d Force = 0.6583409E+00[ 0.347E+00, 0.970E+00]  d Ewald  = 0.6583628E+00-0.219E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.031382    1.099470
  FORCE total and by dimension   19.043374    2.365140
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.371158  see above
  kinetic energy EKIN   =        13.003114
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.368045 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1841: real time      0.2313
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135955.97 KBytes
  max/ min on nodes  :       7032.54       4335.96

    ORTHCH:  cpu time      0.2913: real time      0.2928
     LOOP+:  cpu time      8.5447: real time      8.6539


--------------------------------------- Iteration    943(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0895: real time      0.0902
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8152: real time      2.8353
       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      2.9689: real time      2.9899

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.8327620E-02  (-0.3024297E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0637139 magnetization 

  free energy =  -0.179936280463E+04  energy without entropy=  -0.179936280434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    943(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0634
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      1.0168: real time      1.0241
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4260: real time      1.4369

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1645924E-02  (-0.1773049E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0638862 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6561
  0.6561

  free energy =  -0.179936445055E+04  energy without entropy=  -0.179936445026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    943(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2257: real time      0.2274
  RMM-DIIS:  cpu time      1.2094: real time      1.2179
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6144: real time      1.6255

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4234343E-03  (-0.4245774E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0640134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7174
  0.7174  0.7174

  free energy =  -0.179936487399E+04  energy without entropy=  -0.179936487370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    943(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2261: real time      0.2276
  RMM-DIIS:  cpu time      0.8801: real time      0.8864
    ORTHCH:  cpu time      0.0549: real time      0.0552
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2330: real time      1.2417

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.2046356E-04  (-0.4992282E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0640134 magnetization 

  free energy =  -0.179936489445E+04  energy without entropy=  -0.179936489416E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6036: real time      0.6079
    FORCOR:  cpu time      0.1007: real time      0.1013
    FORHAR:  cpu time      0.0658: real time      0.0660
    MIXING:  cpu time      0.0101: real time      0.0102
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.36489445 eV

  energy  without entropy=    -1799.36489416  energy(sigma->0) =    -1799.36489431
 
 d Force =-0.6627045E-02[-0.706E-01, 0.573E-01]  d Energy =-0.6263864E-02-0.363E-03
 d Force = 0.5590359E+00[ 0.247E+00, 0.871E+00]  d Ewald  = 0.5590566E+00-0.207E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: 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     3.043824    1.099042
  FORCE total and by dimension   19.035973    2.429418
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.364894  see above
  kinetic energy EKIN   =        12.996478
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.368416 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.2023: real time      0.3009
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135950.30 KBytes
  max/ min on nodes  :       7032.48       4333.06

    ORTHCH:  cpu time      0.2204: real time      0.2218
     LOOP+:  cpu time      8.6378: real time      8.7994


--------------------------------------- Iteration    944(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0946
    SETDIJ:  cpu time      0.0128: real time      0.0129
     EDDAV:  cpu time      2.7836: real time      2.8044
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      0.0498: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9400: real time      2.9639

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1181834E-01  (-0.2618993E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0617675 magnetization 

  free energy =  -0.179935305565E+04  energy without entropy=  -0.179935305537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    944(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.0722: real time      1.0796
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.4815: real time      1.4915

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1589573E-02  (-0.1697750E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0620881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6400
  0.6400

  free energy =  -0.179935464522E+04  energy without entropy=  -0.179935464495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    944(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2257: real time      0.2272
  RMM-DIIS:  cpu time      1.2763: real time      1.2915
    ORTHCH:  cpu time      0.0743: real time      0.0759
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6978: real time      1.7169

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4098803E-03  (-0.4110167E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0623726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7076
  0.7076  0.7076

  free energy =  -0.179935505510E+04  energy without entropy=  -0.179935505483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    944(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2261: real time      0.2276
  RMM-DIIS:  cpu time      0.8907: real time      0.8968
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2436: real time      1.2521

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.2068627E-04  (-0.4673237E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0623726 magnetization 

  free energy =  -0.179935507579E+04  energy without entropy=  -0.179935507552E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5770: real time      0.5841
    FORCOR:  cpu time      0.1003: real time      0.1006
    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  =     -1799.35507579 eV

  energy  without entropy=    -1799.35507552  energy(sigma->0) =    -1799.35507565
 
 d Force =-0.1022449E-01[-0.743E-01, 0.538E-01]  d Energy =-0.9818664E-02-0.406E-03
 d Force = 0.4526923E+00[ 0.140E+00, 0.765E+00]  d Ewald  = 0.4526965E+00-0.417E-05


--------------------------------------------------------------------------------------------------------


    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     3.040521    1.099826
  FORCE total and by dimension   19.049549    2.479275
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.355076  see above
  kinetic energy EKIN   =        12.986292
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.368784 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1838: real time      0.2187
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135942.12 KBytes
  max/ min on nodes  :       7031.84       4331.67

    ORTHCH:  cpu time      0.2227: real time      0.2239
     LOOP+:  cpu time      8.6894: real time      8.8185


--------------------------------------- Iteration    945(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0620
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      3.0378: real time      3.0618
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.1617: real time      3.1871

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1540288E-01  (-0.2558671E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0601414 magnetization 

  free energy =  -0.179933965222E+04  energy without entropy=  -0.179933965201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    945(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0665
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2294: real time      0.2310
  RMM-DIIS:  cpu time      1.0160: real time      1.0237
    ORTHCH:  cpu time      0.0561: real time      0.0564
       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      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4272: real time      1.4439

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1724375E-02  (-0.1838031E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0602986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6383
  0.6383

  free energy =  -0.179934137660E+04  energy without entropy=  -0.179934137639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    945(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2254: real time      0.2269
  RMM-DIIS:  cpu time      1.2197: real time      1.2287
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6253: real time      1.6368

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.4753884E-03  (-0.4773665E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0604639 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6908
  0.6908  0.6908

  free energy =  -0.179934185198E+04  energy without entropy=  -0.179934185178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    945(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      0.8487: real time      0.8549
    ORTHCH:  cpu time      0.0559: real time      0.0580
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2031: real time      1.2133

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.2204946E-04  (-0.4986101E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0604639 magnetization 

  free energy =  -0.179934187403E+04  energy without entropy=  -0.179934187383E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5809: real time      0.5841
    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  =     -1799.34187403 eV

  energy  without entropy=    -1799.34187383  energy(sigma->0) =    -1799.34187393
 
 d Force =-0.1357838E-01[-0.776E-01, 0.504E-01]  d Energy =-0.1320175E-01-0.377E-03
 d Force = 0.3446807E+00[ 0.330E-01, 0.656E+00]  d Ewald  = 0.3446854E+00-0.472E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.022320    1.101511
  FORCE total and by dimension   19.078732    2.513533
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.341874  see above
  kinetic energy EKIN   =        12.972788
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.369086 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1903: real time      0.1992
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135950.83 KBytes
  max/ min on nodes  :       7034.60       4328.45

    ORTHCH:  cpu time      0.2227: real time      0.2240
     LOOP+:  cpu time      8.7555: real time      8.8381


--------------------------------------- Iteration    946(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0620
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7467: real time      2.7673
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0492: real time      0.0495
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8717: real time      2.8933

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1792162E-01  (-0.3078783E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0580412 magnetization 

  free energy =  -0.179932393036E+04  energy without entropy=  -0.179932393018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    946(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0836: real time      0.0841
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2245: real time      0.2260
  RMM-DIIS:  cpu time      1.0768: real time      1.0842
    ORTHCH:  cpu time      0.0555: real time      0.0559
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0486: real time      0.0488
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5028: real time      1.5128

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1869251E-02  (-0.1978799E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0584551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6350
  0.6350

  free energy =  -0.179932579961E+04  energy without entropy=  -0.179932579943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    946(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2259: real time      0.2274
  RMM-DIIS:  cpu time      1.2237: real time      1.2329
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6283: real time      1.6401

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.5284630E-03  (-0.5286665E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0587310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6890
  0.6890  0.6890

  free energy =  -0.179932632807E+04  energy without entropy=  -0.179932632789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    946(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2274: real time      0.2290
  RMM-DIIS:  cpu time      0.8710: real time      0.8773
    ORTHCH:  cpu time      0.0557: real time      0.0561
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2258: real time      1.2345

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.3040259E-04  (-0.5715589E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0587310 magnetization 

  free energy =  -0.179932635848E+04  energy without entropy=  -0.179932635830E+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      0.5775: real time      0.5811
    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  =     -1799.32635848 eV

  energy  without entropy=    -1799.32635830  energy(sigma->0) =    -1799.32635839
 
 d Force =-0.1587775E-01[-0.795E-01, 0.477E-01]  d Energy =-0.1551556E-01-0.362E-03
 d Force = 0.2404995E+00[-0.696E-01, 0.551E+00]  d Ewald  = 0.2404992E+00 0.359E-06


--------------------------------------------------------------------------------------------------------


    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     2.988052    1.103964
  FORCE total and by dimension   19.121214    2.533534
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.326358  see above
  kinetic energy EKIN   =        12.957016
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.369342 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1826: real time      0.2364
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135958.10 KBytes
  max/ min on nodes  :       7036.47       4328.59

    ORTHCH:  cpu time      0.2249: real time      0.2262
     LOOP+:  cpu time      8.5570: real time      8.6745


--------------------------------------- Iteration    947(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.7727: real time      2.7927
       DOS:  cpu time      0.0037: real time      0.0038
    CHARGE:  cpu time      0.0569: real time      0.0575
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9066: real time      2.9280

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1848148E-01  (-0.3464419E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0567328 magnetization 

  free energy =  -0.179930784660E+04  energy without entropy=  -0.179930784623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    947(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0621: real time      0.0626
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.0149: real time      1.0228
    ORTHCH:  cpu time      0.0572: real time      0.0582
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4272: real time      1.4384

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1889483E-02  (-0.2013656E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0567601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6383
  0.6383

  free energy =  -0.179930973608E+04  energy without entropy=  -0.179930973572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    947(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2272: real time      0.2287
  RMM-DIIS:  cpu time      1.2148: real time      1.2249
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6219: real time      1.6345

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.5280710E-03  (-0.5294175E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0568052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6957
  0.6957  0.6957

  free energy =  -0.179931026415E+04  energy without entropy=  -0.179931026379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    947(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2271: real time      0.2285
  RMM-DIIS:  cpu time      0.8855: real time      0.8922
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2395: real time      1.2483

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.2699235E-04  (-0.5707581E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0568052 magnetization 

  free energy =  -0.179931029115E+04  energy without entropy=  -0.179931029078E+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      0.6146: real time      0.6183
    FORCOR:  cpu time      0.1000: real time      0.1004
    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  =     -1799.31029115 eV

  energy  without entropy=    -1799.31029078  energy(sigma->0) =    -1799.31029096
 
 d Force =-0.1651161E-01[-0.797E-01, 0.467E-01]  d Energy =-0.1606733E-01-0.444E-03
 d Force = 0.1453900E+00[-0.162E+00, 0.453E+00]  d Ewald  = 0.1453843E+00 0.574E-05


--------------------------------------------------------------------------------------------------------


    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     2.940074    1.106697
  FORCE total and by dimension   19.168549    2.542384
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.310291  see above
  kinetic energy EKIN   =        12.940621
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.369670 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1853: real time      0.2289
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135954.79 KBytes
  max/ min on nodes  :       7036.41       4328.70

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.5614: real time      8.6685


--------------------------------------- Iteration    948(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.8536: real time      2.8738
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0503: real time      0.0507
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9774: real time      2.9985

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1699393E-01  (-0.3035433E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0546795 magnetization 

  free energy =  -0.179929327023E+04  energy without entropy=  -0.179929326929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    948(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1031: real time      0.1048
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2258: real time      0.2272
  RMM-DIIS:  cpu time      1.0152: real time      1.0228
    ORTHCH:  cpu time      0.0567: real time      0.0570
       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      1.4642: real time      1.4756

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1674232E-02  (-0.1792065E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0549752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6319
  0.6319

  free energy =  -0.179929494446E+04  energy without entropy=  -0.179929494349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    948(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2258: real time      0.2272
  RMM-DIIS:  cpu time      1.2079: real time      1.2167
    ORTHCH:  cpu time      0.0563: real time      0.0566
       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      1.6144: real time      1.6257

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4219650E-03  (-0.4225514E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0552359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7298
  0.7298  0.7298

  free energy =  -0.179929536643E+04  energy without entropy=  -0.179929536546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    948(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2273: real time      0.2288
  RMM-DIIS:  cpu time      0.8587: real time      0.8651
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2140: real time      1.2229

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.2551541E-04  (-0.5316823E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0552359 magnetization 

  free energy =  -0.179929539194E+04  energy without entropy=  -0.179929539099E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0493: real time      0.0496
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5786: real time      0.5822
    FORCOR:  cpu time      0.1018: real time      0.1021
    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  =     -1799.29539194 eV

  energy  without entropy=    -1799.29539099  energy(sigma->0) =    -1799.29539147
 
 d Force =-0.1525411E-01[-0.779E-01, 0.474E-01]  d Energy =-0.1489920E-01-0.355E-03
 d Force = 0.6351551E-01[-0.241E+00, 0.368E+00]  d Ewald  = 0.6351552E-01-0.151E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.878310    1.109389
  FORCE total and by dimension   19.215176    2.538809
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.295392  see above
  kinetic energy EKIN   =        12.925480
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.369912 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1937: real time      0.2003
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135958.95 KBytes
  max/ min on nodes  :       7037.53       4326.83

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time      8.6079: real time      8.6974


--------------------------------------- Iteration    949(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7568: real time      2.7767
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8801: real time      2.9009

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1381333E-01  (-0.2353408E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0533839 magnetization 

  free energy =  -0.179928155310E+04  energy without entropy=  -0.179928155077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    949(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      1.0145: real time      1.0218
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0499: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4219: real time      1.4318

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1535430E-02  (-0.1653712E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0534280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6339
  0.6339

  free energy =  -0.179928308853E+04  energy without entropy=  -0.179928308623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    949(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2237: real time      0.2253
  RMM-DIIS:  cpu time      1.2208: real time      1.2304
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6241: real time      1.6364

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.3948492E-03  (-0.3973494E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0535800 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7067
  0.7067  0.7067

  free energy =  -0.179928348338E+04  energy without entropy=  -0.179928348108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    949(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2259: real time      0.2274
  RMM-DIIS:  cpu time      0.8471: real time      0.8533
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2005: real time      1.2090

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.1652853E-04  (-0.4490499E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0535800 magnetization 

  free energy =  -0.179928349990E+04  energy without entropy=  -0.179928349759E+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      0.6358: real time      0.6395
    FORCOR:  cpu time      0.1014: 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  =     -1799.28349990 eV

  energy  without entropy=    -1799.28349759  energy(sigma->0) =    -1799.28349874
 
 d Force =-0.1227333E-01[-0.746E-01, 0.501E-01]  d Energy =-0.1189204E-01-0.381E-03
 d Force =-0.1615562E-02[-0.303E+00, 0.300E+00]  d Ewald  =-0.1604516E-02-0.110E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0971


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.804942    1.111663
  FORCE total and by dimension   19.254563    2.534892
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.283500  see above
  kinetic energy EKIN   =        12.913300
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.370200 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1856: real time      0.2141
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135956.73 KBytes
  max/ min on nodes  :       7039.13       4326.00

    ORTHCH:  cpu time      0.2236: real time      0.2252
     LOOP+:  cpu time      8.5151: real time      8.6273


--------------------------------------- Iteration    950(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7221: real time      2.7418
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8458: real time      2.8664

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.9706509E-02  (-0.2541249E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0519167 magnetization 

  free energy =  -0.179927377687E+04  energy without entropy=  -0.179927377166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    950(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      1.0183: real time      1.0257
    ORTHCH:  cpu time      0.0547: real time      0.0550
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4257: real time      1.4364

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1624641E-02  (-0.1724303E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0519607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6443
  0.6443

  free energy =  -0.179927540151E+04  energy without entropy=  -0.179927539629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    950(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2270: real time      0.2288
  RMM-DIIS:  cpu time      1.2683: real time      1.2775
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0493: real time      0.0497
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6749: real time      1.6871

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.4202005E-03  (-0.4209788E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0520755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6997
  0.6997  0.6997

  free energy =  -0.179927582171E+04  energy without entropy=  -0.179927581649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    950(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2242: real time      0.2257
  RMM-DIIS:  cpu time      0.8736: real time      0.8816
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2260: real time      1.2363

 eigenvalue-minimisations  :  1205
 total energy-change (2. order) :-0.2461678E-04  (-0.4852833E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0520755 magnetization 

  free energy =  -0.179927584633E+04  energy without entropy=  -0.179927584112E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0497
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6144: real time      0.6206
    FORCOR:  cpu time      0.1365: real time      0.1371
    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  =     -1799.27584633 eV

  energy  without entropy=    -1799.27584112  energy(sigma->0) =    -1799.27584372
 
 d Force =-0.8003386E-02[-0.701E-01, 0.541E-01]  d Energy =-0.7653579E-02-0.350E-03
 d Force =-0.4754282E-01[-0.346E+00, 0.251E+00]  d Ewald  =-0.4752265E-01-0.202E-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     2.748543    1.113359
  FORCE total and by dimension   19.283936    2.688102
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.275846  see above
  kinetic energy EKIN   =        12.905361
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.370486 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   335.344
 mean temperature <T/S>/<1/S>  :   335.344

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1946: real time      0.2092
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135959.57 KBytes
  max/ min on nodes  :       7038.12       4324.55

    ORTHCH:  cpu time      0.2239: real time      0.2253
     LOOP+:  cpu time      8.5841: real time      8.6657


--------------------------------------- Iteration    951(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7530: real time      2.7730
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8758: real time      2.8967

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.4935095E-02  (-0.2995264E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0505392 magnetization 

  free energy =  -0.179927088661E+04  energy without entropy=  -0.179927087603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    951(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2959: real time      0.2976
  RMM-DIIS:  cpu time      1.0446: real time      1.0520
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5201: real time      1.5302

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1906368E-02  (-0.2012839E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0505402 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6627
  0.6627

  free energy =  -0.179927279298E+04  energy without entropy=  -0.179927278249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    951(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2267: real time      0.2281
  RMM-DIIS:  cpu time      1.2786: real time      1.2880
    ORTHCH:  cpu time      0.0763: real time      0.0766
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0489: real time      0.0492
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7043: real time      1.7165

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.5316920E-03  (-0.5312055E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0506688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6649
  0.6649  0.6649

  free energy =  -0.179927332467E+04  energy without entropy=  -0.179927331413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    951(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2467: real time      0.2482
  RMM-DIIS:  cpu time      0.8563: real time      0.8626
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2305: real time      1.2390

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.3145415E-04  (-0.5492102E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0506688 magnetization 

  free energy =  -0.179927335613E+04  energy without entropy=  -0.179927334554E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5772: real time      0.5850
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0492: real time      0.0493
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.27335613 eV

  energy  without entropy=    -1799.27334554  energy(sigma->0) =    -1799.27335083
 
 d Force =-0.2923674E-02[-0.650E-01, 0.591E-01]  d Energy =-0.2490197E-02-0.433E-03
 d Force =-0.7283588E-01[-0.368E+00, 0.223E+00]  d Ewald  =-0.7280396E-01-0.319E-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     2.838634    1.114272
  FORCE total and by dimension   19.299755    2.788057
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.273356  see above
  kinetic energy EKIN   =        12.902466
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.370890 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1835: real time      0.2192
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135955.12 KBytes
  max/ min on nodes  :       7038.09       4321.73

    ORTHCH:  cpu time      0.2214: real time      0.2228
     LOOP+:  cpu time      8.6576: real time      8.7597


--------------------------------------- Iteration    952(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.7601: real time      2.7798
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0513: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8846: real time      2.9053

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.2461522E-03  (-0.4169775E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0488098 magnetization 

  free energy =  -0.179927357083E+04  energy without entropy=  -0.179927355131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    952(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0649
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2302: real time      0.2318
  RMM-DIIS:  cpu time      1.0175: real time      1.0246
    ORTHCH:  cpu time      0.0549: real time      0.0552
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4258: real time      1.4405

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2058057E-02  (-0.2153862E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0491643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6437
  0.6437

  free energy =  -0.179927562888E+04  energy without entropy=  -0.179927560944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    952(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.2142: real time      1.2231
    ORTHCH:  cpu time      0.0593: real time      0.0597
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6265: real time      1.6384

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.5100440E-03  (-0.5050494E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0495173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6490
  0.6490  0.6490

  free energy =  -0.179927613893E+04  energy without entropy=  -0.179927611943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    952(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2276: real time      0.2291
  RMM-DIIS:  cpu time      0.8672: real time      0.8740
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2232: real time      1.2323

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.3947459E-04  (-0.6002570E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0495173 magnetization 

  free energy =  -0.179927617840E+04  energy without entropy=  -0.179927615885E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0500
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.5776: real time      0.5810
    FORCOR:  cpu time      0.1007: 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  =     -1799.27617840 eV

  energy  without entropy=    -1799.27615885  energy(sigma->0) =    -1799.27616863
 
 d Force = 0.2422030E-02[-0.597E-01, 0.645E-01]  d Energy = 0.2822274E-02-0.400E-03
 d Force =-0.7654586E-01[-0.369E+00, 0.216E+00]  d Ewald  =-0.7651076E-01-0.351E-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     2.877794    1.114660
  FORCE total and by dimension   19.306477    2.832782
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.276178  see above
  kinetic energy EKIN   =        12.904890
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.371288 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1922: real time      0.1995
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135948.05 KBytes
  max/ min on nodes  :       7036.28       4321.70

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      8.4962: real time      8.5703


--------------------------------------- Iteration    953(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7814: real time      2.8019
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.0658: real time      0.0661
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9272: real time      2.9488

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.5487636E-02  (-0.3141075E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0477613 magnetization 

  free energy =  -0.179928162656E+04  energy without entropy=  -0.179928159401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    953(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1042: real time      0.1048
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2590: real time      0.2605
  RMM-DIIS:  cpu time      1.0196: real time      1.0270
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5035: real time      1.5135

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1947250E-02  (-0.2074425E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0481288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6052
  0.6052

  free energy =  -0.179928357381E+04  energy without entropy=  -0.179928354182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    953(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      1.2193: real time      1.2280
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6320: real time      1.6433

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5022579E-03  (-0.4992369E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0484399 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7003
  0.7003  0.7003

  free energy =  -0.179928407607E+04  energy without entropy=  -0.179928404391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    953(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2306: real time      0.2320
  RMM-DIIS:  cpu time      0.8692: real time      0.8756
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2278: real time      1.2365

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.3037156E-04  (-0.6153658E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0484399 magnetization 

  free energy =  -0.179928410644E+04  energy without entropy=  -0.179928407393E+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      0.5798: real time      0.5834
    FORCOR:  cpu time      0.1012: real time      0.1052
    FORHAR:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.28410644 eV

  energy  without entropy=    -1799.28407393  energy(sigma->0) =    -1799.28409019
 
 d Force = 0.7490512E-02[-0.549E-01, 0.698E-01]  d Energy = 0.7928041E-02-0.438E-03
 d Force =-0.5812910E-01[-0.347E+00, 0.231E+00]  d Ewald  =-0.5808815E-01-0.409E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: 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     2.863749    1.114400
  FORCE total and by dimension   19.301967    2.820632
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.284106  see above
  kinetic energy EKIN   =        12.912359
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.371747 eV

  maximum distance moved by ions :      0.93E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1849: real time      0.2130
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135943.17 KBytes
  max/ min on nodes  :       7037.88       4320.18

    ORTHCH:  cpu time      0.2219: real time      0.2233
     LOOP+:  cpu time      8.6224: real time      8.7232


--------------------------------------- Iteration    954(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.7830: real time      2.8034
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.0501: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9066: real time      2.9280

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.9976220E-02  (-0.2726603E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0468715 magnetization 

  free energy =  -0.179929405229E+04  energy without entropy=  -0.179929400359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    954(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      1.0179: real time      1.0258
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4267: real time      1.4372

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1785070E-02  (-0.1955339E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0474388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6153
  0.6153

  free energy =  -0.179929583736E+04  energy without entropy=  -0.179929578902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    954(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2273: real time      0.2290
  RMM-DIIS:  cpu time      1.2197: real time      1.2288
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6272: real time      1.6392

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4991900E-03  (-0.5017951E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0477254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8188
  0.8188  0.8188

  free energy =  -0.179929633655E+04  energy without entropy=  -0.179929628771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    954(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2276: real time      0.2292
  RMM-DIIS:  cpu time      0.9219: real time      0.9285
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2778: real time      1.2869

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.2104879E-04  (-0.6193577E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0477254 magnetization 

  free energy =  -0.179929635760E+04  energy without entropy=  -0.179929630827E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0497
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5780: real time      0.5814
    FORCOR:  cpu time      0.1006: real time      0.1009
    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  =     -1799.29635760 eV

  energy  without entropy=    -1799.29630827  energy(sigma->0) =    -1799.29633293
 
 d Force = 0.1184053E-01[-0.508E-01, 0.745E-01]  d Energy = 0.1225116E-01-0.411E-03
 d Force =-0.1710742E-01[-0.303E+00, 0.269E+00]  d Ewald  =-0.1707193E-01-0.355E-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     2.797509    1.114371
  FORCE total and by dimension   19.301478    2.752757
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.296358  see above
  kinetic energy EKIN   =        12.924178
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.372180 eV

  maximum distance moved by ions :      0.87E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1920: real time      0.1995
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135947.48 KBytes
  max/ min on nodes  :       7038.13       4321.13

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.5741: real time      8.6453


--------------------------------------- Iteration    955(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0222: real time      0.0222
     EDDAV:  cpu time      2.8270: real time      2.8474
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9616: real time      2.9828

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1367017E-01  (-0.2795744E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0463235 magnetization 

  free energy =  -0.179931000672E+04  energy without entropy=  -0.179930993829E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    955(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0800: real time      0.0814
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2274: real time      0.2295
  RMM-DIIS:  cpu time      1.0166: real time      1.0238
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4442: real time      1.4554

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1744525E-02  (-0.1853477E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0466770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6914
  0.6914

  free energy =  -0.179931175125E+04  energy without entropy=  -0.179931168430E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    955(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2261: real time      0.2278
  RMM-DIIS:  cpu time      1.2182: real time      1.2273
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6239: real time      1.6357

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4639897E-03  (-0.4614622E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0469992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7605
  0.7605  0.7605

  free energy =  -0.179931221524E+04  energy without entropy=  -0.179931214768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    955(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2268: real time      0.2283
  RMM-DIIS:  cpu time      0.8519: real time      0.8585
    ORTHCH:  cpu time      0.0553: real time      0.0557
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2060: real time      1.2148

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.2905853E-04  (-0.5289111E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0469992 magnetization 

  free energy =  -0.179931224430E+04  energy without entropy=  -0.179931217570E+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      0.5826: real time      0.5859
    FORCOR:  cpu time      0.1001: 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  =     -1799.31224430 eV

  energy  without entropy=    -1799.31217570  energy(sigma->0) =    -1799.31221000
 
 d Force = 0.1547255E-01[-0.474E-01, 0.784E-01]  d Energy = 0.1588670E-01-0.414E-03
 d Force = 0.4668042E-01[-0.237E+00, 0.330E+00]  d Ewald  = 0.4670528E-01-0.249E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.681528    1.114446
  FORCE total and by dimension   19.302773    2.631569
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.312244  see above
  kinetic energy EKIN   =        12.939632
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.372612 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1846: real time      0.2232
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135957.99 KBytes
  max/ min on nodes  :       7039.08       4323.20

    ORTHCH:  cpu time      0.2248: real time      0.2263
     LOOP+:  cpu time      8.5712: real time      8.6746


--------------------------------------- Iteration    956(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.6468: real time      2.6666
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.7722: real time      2.7929

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.1654946E-01  (-0.2565448E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0456246 magnetization 

  free energy =  -0.179932876470E+04  energy without entropy=  -0.179932867669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    956(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2290: real time      0.2307
  RMM-DIIS:  cpu time      1.0179: real time      1.0251
    ORTHCH:  cpu time      0.0549: real time      0.0552
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4272: real time      1.4371

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1818875E-02  (-0.1888901E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0462072 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7578
  0.7578

  free energy =  -0.179933058357E+04  energy without entropy=  -0.179933049679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    956(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2281: real time      0.2301
  RMM-DIIS:  cpu time      1.2108: real time      1.2224
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6197: real time      1.6343

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4879016E-03  (-0.4871291E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0465998 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7867
  0.7867  0.7867

  free energy =  -0.179933107148E+04  energy without entropy=  -0.179933098437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    956(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2468: real time      0.2484
  RMM-DIIS:  cpu time      0.9073: real time      0.9137
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2814: real time      1.2903

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.4238181E-04  (-0.5577527E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0465998 magnetization 

  free energy =  -0.179933111386E+04  energy without entropy=  -0.179933102583E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5812: real time      0.5845
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1799.33111386 eV

  energy  without entropy=    -1799.33102583  energy(sigma->0) =    -1799.33106985
 
 d Force = 0.1848220E-01[-0.446E-01, 0.816E-01]  d Energy = 0.1886956E-01-0.387E-03
 d Force = 0.1330645E+00[-0.148E+00, 0.414E+00]  d Ewald  = 0.1330830E+00-0.185E-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     2.628281    1.114979
  FORCE total and by dimension   19.312006    2.462303
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.331114  see above
  kinetic energy EKIN   =        12.958111
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.373003 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1917: real time      0.1991
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135948.82 KBytes
  max/ min on nodes  :       7037.34       4323.91

    ORTHCH:  cpu time      0.2236: real time      0.2250
     LOOP+:  cpu time      8.4392: real time      8.5115


--------------------------------------- Iteration    957(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.6867: real time      2.7061
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8108: real time      2.8312

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1916910E-01  (-0.2979794E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0457360 magnetization 

  free energy =  -0.179935024058E+04  energy without entropy=  -0.179935013748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    957(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0622
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2293: real time      0.2310
  RMM-DIIS:  cpu time      1.0152: real time      1.0223
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4243: real time      1.4351

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1863181E-02  (-0.1930338E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0461450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7056
  0.7056

  free energy =  -0.179935210376E+04  energy without entropy=  -0.179935200188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    957(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2262: real time      0.2278
  RMM-DIIS:  cpu time      1.2416: real time      1.2505
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0491: real time      0.0494
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6462: real time      1.6579

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4773331E-03  (-0.4740536E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0464801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6478
  0.6478  0.6478

  free energy =  -0.179935258109E+04  energy without entropy=  -0.179935247803E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    957(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2289: real time      0.2310
  RMM-DIIS:  cpu time      0.8677: real time      0.8744
    ORTHCH:  cpu time      0.0552: real time      0.0559
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.2246: real time      1.2345

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) :-0.4229023E-04  (-0.5402370E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0464801 magnetization 

  free energy =  -0.179935262338E+04  energy without entropy=  -0.179935251943E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0844: real time      0.0848
    FORLOC:  cpu time      0.0418: real time      0.0419
    FORNL :  cpu time      0.6197: real time      0.6243
    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  =     -1799.35262338 eV

  energy  without entropy=    -1799.35251943  energy(sigma->0) =    -1799.35257141
 
 d Force = 0.2111995E-01[-0.421E-01, 0.844E-01]  d Energy = 0.2150953E-01-0.390E-03
 d Force = 0.2415305E+00[-0.364E-01, 0.519E+00]  d Ewald  = 0.2415271E+00 0.334E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: 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     2.626266    1.115854
  FORCE total and by dimension   19.327161    2.308067
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.352623  see above
  kinetic energy EKIN   =        12.979243
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.373381 eV

  maximum distance moved by ions :      0.91E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1840: real time      0.2129
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135959.75 KBytes
  max/ min on nodes  :       7035.47       4324.93

    ORTHCH:  cpu time      0.2242: real time      0.2256
     LOOP+:  cpu time      8.5162: real time      8.6276


--------------------------------------- Iteration    958(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7665: real time      2.7862
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8905: real time      2.9111

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2198978E-01  (-0.2367744E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0458106 magnetization 

  free energy =  -0.179937457087E+04  energy without entropy=  -0.179937445596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    958(   2)  ---------------------------------------


    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      0.2302
  RMM-DIIS:  cpu time      1.0171: real time      1.0251
    ORTHCH:  cpu time      0.0937: real time      0.0941
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0586: real time      0.0592
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4722: real time      1.4831

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1558359E-02  (-0.1604601E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0463417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5431
  0.5431

  free energy =  -0.179937612923E+04  energy without entropy=  -0.179937601370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    958(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2428: real time      0.2445
  RMM-DIIS:  cpu time      1.2839: real time      1.2931
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7052: real time      1.7171

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.3972831E-03  (-0.3972380E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0466946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5564
  0.5564  0.5564

  free energy =  -0.179937652651E+04  energy without entropy=  -0.179937641059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    958(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2255: real time      0.2271
  RMM-DIIS:  cpu time      0.8356: real time      0.8415
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1877: real time      1.1960

 eigenvalue-minimisations  :  1185
 total energy-change (2. order) :-0.3365809E-04  (-0.4526825E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0466946 magnetization 

  free energy =  -0.179937656017E+04  energy without entropy=  -0.179937644409E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0379: real time      0.0385
    FORNL :  cpu time      0.5774: real time      0.5809
    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  =     -1799.37656017 eV

  energy  without entropy=    -1799.37644409  energy(sigma->0) =    -1799.37650213
 
 d Force = 0.2355669E-01[-0.398E-01, 0.870E-01]  d Energy = 0.2393679E-01-0.380E-03
 d Force = 0.3706787E+00[ 0.950E-01, 0.646E+00]  d Ewald  = 0.3706704E+00 0.825E-05


--------------------------------------------------------------------------------------------------------


    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     2.617690    1.116916
  FORCE total and by dimension   19.345556    2.367247
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.376560  see above
  kinetic energy EKIN   =        13.002819
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.373741 eV

  maximum distance moved by ions :      0.95E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1923: real time      0.1997
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135968.92 KBytes
  max/ min on nodes  :       7037.06       4324.99

    ORTHCH:  cpu time      0.2225: real time      0.2239
     LOOP+:  cpu time      8.5899: real time      8.6597


--------------------------------------- Iteration    959(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7456: real time      2.7656
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8702: real time      2.8912

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.2459177E-01  (-0.1972300E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0463108 magnetization 

  free energy =  -0.179940111828E+04  energy without entropy=  -0.179940099712E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    959(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0651
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      1.0167: real time      1.0237
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4275: real time      1.4413

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1626556E-02  (-0.1724151E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0467143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5029
  0.5029

  free energy =  -0.179940274484E+04  energy without entropy=  -0.179940262578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    959(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2252: real time      0.2266
  RMM-DIIS:  cpu time      1.2217: real time      1.2310
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6260: real time      1.6378

 eigenvalue-minimisations  :  1821
 total energy-change (2. order) :-0.4566993E-03  (-0.4645811E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0469662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7311
  0.7311  0.7311

  free energy =  -0.179940320154E+04  energy without entropy=  -0.179940308158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    959(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2253: real time      0.2267
  RMM-DIIS:  cpu time      0.8682: real time      0.8745
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2213: real time      1.2299

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.1108402E-04  (-0.5090873E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0469662 magnetization 

  free energy =  -0.179940321262E+04  energy without entropy=  -0.179940309072E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0490: real time      0.0493
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5806: real time      0.5839
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0490: 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  =     -1799.40321262 eV

  energy  without entropy=    -1799.40309072  energy(sigma->0) =    -1799.40315167
 
 d Force = 0.2621891E-01[-0.369E-01, 0.894E-01]  d Energy = 0.2665245E-01-0.434E-03
 d Force = 0.5179212E+00[ 0.244E+00, 0.792E+00]  d Ewald  = 0.5179056E+00 0.156E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0962


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.757515    1.117739
  FORCE total and by dimension   19.359806    2.706818
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.403213  see above
  kinetic energy EKIN   =        13.029051
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.374162 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1848: real time      0.2131
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135967.64 KBytes
  max/ min on nodes  :       7035.76       4325.44

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.4771: real time      8.5946


--------------------------------------- Iteration    960(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8826: real time      2.9035
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0059: real time      3.0277

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.2725166E-01  (-0.2838479E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0464305 magnetization 

  free energy =  -0.179943045319E+04  energy without entropy=  -0.179943033149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    960(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0851: real time      0.0856
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2230: real time      0.2246
  RMM-DIIS:  cpu time      1.0170: real time      1.0240
    ORTHCH:  cpu time      0.0587: real time      0.0590
       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      1.4481: real time      1.4578

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1830542E-02  (-0.1927061E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0471764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5608
  0.5608

  free energy =  -0.179943228373E+04  energy without entropy=  -0.179943216332E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    960(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2263: real time      0.2278
  RMM-DIIS:  cpu time      1.2184: real time      1.2271
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6242: real time      1.6356

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.4871871E-03  (-0.4889601E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0475269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7829
  0.7829  0.7829

  free energy =  -0.179943277092E+04  energy without entropy=  -0.179943264996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    960(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2260: real time      0.2275
  RMM-DIIS:  cpu time      0.8738: real time      0.8802
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2277: real time      1.2364

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.2418803E-04  (-0.5845014E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0475269 magnetization 

  free energy =  -0.179943279511E+04  energy without entropy=  -0.179943267337E+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      0.5777: real time      0.5812
    FORCOR:  cpu time      0.1015: real time      0.1019
    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  =     -1799.43279511 eV

  energy  without entropy=    -1799.43267337  energy(sigma->0) =    -1799.43273424
 
 d Force = 0.2923815E-01[-0.339E-01, 0.924E-01]  d Energy = 0.2958249E-01-0.344E-03
 d Force = 0.6792654E+00[ 0.406E+00, 0.952E+00]  d Ewald  = 0.6792468E+00 0.186E-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     3.056081    1.117675
  FORCE total and by dimension   19.358705    3.002737
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.432795  see above
  kinetic energy EKIN   =        13.058272
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.374523 eV

  maximum distance moved by ions :      0.10E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   335.354
 mean temperature <T/S>/<1/S>  :   335.354

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1952: real time      0.2135
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135965.51 KBytes
  max/ min on nodes  :       7033.12       4325.66

    ORTHCH:  cpu time      0.2234: real time      0.2250
     LOOP+:  cpu time      8.6471: real time      8.7280


--------------------------------------- Iteration    961(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.6958: real time      2.7161
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8204: real time      2.8417

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.2993804E-01  (-0.3619407E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0473947 magnetization 

  free energy =  -0.179946270896E+04  energy without entropy=  -0.179946259379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    961(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0611
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2280: real time      0.2297
  RMM-DIIS:  cpu time      1.0157: real time      1.0233
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4234: real time      1.4336

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1977499E-02  (-0.2051582E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0479354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6465
  0.6465

  free energy =  -0.179946468645E+04  energy without entropy=  -0.179946457152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    961(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2259: real time      0.2274
  RMM-DIIS:  cpu time      1.2104: real time      1.2191
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6154: real time      1.6267

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4806849E-03  (-0.4761527E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0482491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6970
  0.6970  0.6970

  free energy =  -0.179946516714E+04  energy without entropy=  -0.179946505117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    961(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2269: real time      0.2285
  RMM-DIIS:  cpu time      0.9772: real time      0.9846
    ORTHCH:  cpu time      0.0705: real time      0.0716
       DOS:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.3472: real time      1.3578

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.4113313E-04  (-0.5964803E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0482491 magnetization 

  free energy =  -0.179946520827E+04  energy without entropy=  -0.179946509148E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0408: real time      0.0409
    FORNL :  cpu time      0.6512: real time      0.6621
    FORCOR:  cpu time      0.1186: real time      0.1231
    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  =     -1799.46520827 eV

  energy  without entropy=    -1799.46509148  energy(sigma->0) =    -1799.46514988
 
 d Force = 0.3211841E-01[-0.310E-01, 0.953E-01]  d Energy = 0.3241317E-01-0.295E-03
 d Force = 0.8491051E+00[ 0.576E+00, 0.112E+01]  d Ewald  = 0.8490846E+00 0.205E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0987: real time      0.0991


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.298125    1.116442
  FORCE total and by dimension   19.337348    3.242458
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0005: real time      0.0005

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.465208  see above
  kinetic energy EKIN   =        13.090331
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.374877 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2290: real time      0.2667
    FEWALD:  cpu time      0.0084: real time      0.0085

 real space projection operators:
  total allocation   :     135961.84 KBytes
  max/ min on nodes  :       7032.29       4323.53

    ORTHCH:  cpu time      0.2704: real time      0.2719
     LOOP+:  cpu time      8.7568: real time      8.8706


--------------------------------------- Iteration    962(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0695: real time      0.0701
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.9511: real time      2.9712
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0490: real time      0.0493
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0847: real time      3.1058

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.3198674E-01  (-0.3411617E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0485323 magnetization 

  free energy =  -0.179949715388E+04  energy without entropy=  -0.179949704453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    962(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0800: real time      0.0817
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2306: real time      0.2320
  RMM-DIIS:  cpu time      1.0208: real time      1.0299
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4512: real time      1.4640

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2014586E-02  (-0.2081215E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0490831 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7325
  0.7325

  free energy =  -0.179949916846E+04  energy without entropy=  -0.179949905908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    962(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.2233: real time      1.2327
    ORTHCH:  cpu time      0.0549: real time      0.0552
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6339: real time      1.6458

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.5217762E-03  (-0.5090078E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0493392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6243
  0.6243  0.6243

  free energy =  -0.179949969024E+04  energy without entropy=  -0.179949958059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    962(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2311: real time      0.2328
  RMM-DIIS:  cpu time      0.8565: real time      0.8626
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2151: real time      1.2238

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) :-0.5024694E-04  (-0.5786630E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0493392 magnetization 

  free energy =  -0.179949974049E+04  energy without entropy=  -0.179949963062E+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      0.5786: real time      0.5821
    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  =     -1799.49974049 eV

  energy  without entropy=    -1799.49963062  energy(sigma->0) =    -1799.49968555
 
 d Force = 0.3419444E-01[-0.293E-01, 0.977E-01]  d Energy = 0.3453221E-01-0.338E-03
 d Force = 0.1020757E+01[ 0.745E+00, 0.130E+01]  d Ewald  = 0.1020740E+01 0.171E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0747: real time      0.0751


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.472497    1.113684
  FORCE total and by dimension   19.289569    3.414793
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.499740  see above
  kinetic energy EKIN   =        13.124415
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.375325 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1903: real time      0.1990
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135959.48 KBytes
  max/ min on nodes  :       7031.58       4322.59

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.7184: real time      8.7919


--------------------------------------- Iteration    963(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7044: real time      2.7241
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8289: real time      2.8495

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.3221153E-01  (-0.3614228E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0501065 magnetization 

  free energy =  -0.179953190177E+04  energy without entropy=  -0.179953180067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    963(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      1.0195: real time      1.0274
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4317: real time      1.4422

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2103858E-02  (-0.2189500E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0504648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6727
  0.6727

  free energy =  -0.179953400563E+04  energy without entropy=  -0.179953390488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    963(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      1.2892: real time      1.2985
    ORTHCH:  cpu time      0.0737: real time      0.0740
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0701: real time      0.0704
    MIXING:  cpu time      0.0072: real time      0.0072
    --------------------------------------------
      LOOP:  cpu time      1.7425: real time      1.7544

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.5527306E-03  (-0.5440930E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0506314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5591
  0.5591  0.5591

  free energy =  -0.179953455836E+04  energy without entropy=  -0.179953445717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    963(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0996: real time      0.1001
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3761: real time      0.3779
  RMM-DIIS:  cpu time      0.9591: real time      0.9657
    ORTHCH:  cpu time      0.0556: real time      0.0558
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5033: real time      1.5126

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) :-0.4850256E-04  (-0.6034929E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0506314 magnetization 

  free energy =  -0.179953460686E+04  energy without entropy=  -0.179953450550E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0496
    FORLOC:  cpu time      0.0384: real time      0.0386
    FORNL :  cpu time      0.5767: real time      0.5850
    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  =     -1799.53460686 eV

  energy  without entropy=    -1799.53450550  energy(sigma->0) =    -1799.53455618
 
 d Force = 0.3451142E-01[-0.295E-01, 0.986E-01]  d Energy = 0.3486638E-01-0.355E-03
 d Force = 0.1186880E+01[ 0.908E+00, 0.147E+01]  d Ewald  = 0.1186877E+01 0.253E-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     3.569845    1.109195
  FORCE total and by dimension   19.211828    3.510607
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.534607  see above
  kinetic energy EKIN   =        13.158762
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.375845 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1838: real time      0.2169
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135968.87 KBytes
  max/ min on nodes  :       7031.11       4324.36

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.8327: real time      8.9329


--------------------------------------- Iteration    964(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.6626: real time      2.6824
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.7867: real time      2.8073

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.3028862E-01  (-0.3865885E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0515456 magnetization 

  free energy =  -0.179956484699E+04  energy without entropy=  -0.179956475464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    964(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2307: real time      0.2323
  RMM-DIIS:  cpu time      1.0574: real time      1.0647
    ORTHCH:  cpu time      0.0563: real time      0.0567
       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      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4659: real time      1.4766

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1917251E-02  (-0.2028678E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0520970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6254
  0.6254

  free energy =  -0.179956676424E+04  energy without entropy=  -0.179956667122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    964(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2281: real time      0.2297
  RMM-DIIS:  cpu time      1.2486: real time      1.2922
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0686: real time      0.0690
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      1.6785: real time      1.7250

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4820329E-03  (-0.4803885E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0522057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7363
  0.7363  0.7363

  free energy =  -0.179956724627E+04  energy without entropy=  -0.179956715311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    964(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0783
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2845: real time      0.2873
  RMM-DIIS:  cpu time      0.8749: real time      0.8824
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3061: real time      1.3175

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.3114423E-04  (-0.5961613E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0522057 magnetization 

  free energy =  -0.179956727741E+04  energy without entropy=  -0.179956718437E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0490: real time      0.0493
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5800: real time      0.5835
    FORCOR:  cpu time      0.1010: 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  =     -1799.56727741 eV

  energy  without entropy=    -1799.56718437  energy(sigma->0) =    -1799.56723089
 
 d Force = 0.3235332E-01[-0.323E-01, 0.970E-01]  d Energy = 0.3267055E-01-0.317E-03
 d Force = 0.1340359E+01[ 0.106E+01, 0.162E+01]  d Ewald  = 0.1340360E+01-0.142E-05


--------------------------------------------------------------------------------------------------------


    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     3.585982    1.103047
  FORCE total and by dimension   19.105336    3.525246
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.567277  see above
  kinetic energy EKIN   =        13.190898
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.376380 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1922: real time      0.2003
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135961.31 KBytes
  max/ min on nodes  :       7028.19       4324.02

    ORTHCH:  cpu time      0.2224: real time      0.2238
     LOOP+:  cpu time      8.5736: real time      8.6812


--------------------------------------- Iteration    965(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.7297: real time      2.7495
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8539: real time      2.8745

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2487087E-01  (-0.3178541E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0532889 magnetization 

  free energy =  -0.179959211714E+04  energy without entropy=  -0.179959203161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    965(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2940: real time      0.2967
  RMM-DIIS:  cpu time      1.0419: real time      1.0497
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0815: real time      0.0818
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5456: real time      1.5574

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1908580E-02  (-0.2044713E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0538076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6317
  0.6317

  free energy =  -0.179959402572E+04  energy without entropy=  -0.179959393965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    965(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.2341: real time      0.2357
  RMM-DIIS:  cpu time      1.2150: real time      1.2242
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6273: real time      1.6391

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5060998E-03  (-0.5057845E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0540191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7630
  0.7630  0.7630

  free energy =  -0.179959453182E+04  energy without entropy=  -0.179959444528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    965(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0612
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      0.8788: real time      0.8859
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2358: real time      1.2459

 eigenvalue-minimisations  :  1255
 total energy-change (2. order) :-0.2316324E-04  (-0.6001406E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0540191 magnetization 

  free energy =  -0.179959455498E+04  energy without entropy=  -0.179959446848E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5805: real time      0.5843
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0499: 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  =     -1799.59455498 eV

  energy  without entropy=    -1799.59446848  energy(sigma->0) =    -1799.59451173
 
 d Force = 0.2697175E-01[-0.386E-01, 0.925E-01]  d Energy = 0.2727757E-01-0.306E-03
 d Force = 0.1474562E+01[ 0.119E+01, 0.176E+01]  d Ewald  = 0.1474561E+01 0.117E-05


--------------------------------------------------------------------------------------------------------


    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     3.526571    1.096003
  FORCE total and by dimension   18.983325    3.464473
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.594555  see above
  kinetic energy EKIN   =        13.217625
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.376930 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1846: real time      0.2187
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135964.82 KBytes
  max/ min on nodes  :       7025.17       4325.05

    ORTHCH:  cpu time      0.2252: real time      0.2266
     LOOP+:  cpu time      8.5966: real time      8.6996


--------------------------------------- Iteration    966(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.6752: real time      2.6945
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8004: real time      2.8206

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1559279E-01  (-0.3670777E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0551602 magnetization 

  free energy =  -0.179961012461E+04  energy without entropy=  -0.179961004260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    966(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0653
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2285: real time      0.2301
  RMM-DIIS:  cpu time      1.0180: real time      1.0251
    ORTHCH:  cpu time      0.0555: real time      0.0559
       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      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4272: real time      1.4416

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2084593E-02  (-0.2159772E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0557707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6144
  0.6144

  free energy =  -0.179961220920E+04  energy without entropy=  -0.179961212727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    966(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2285: real time      0.2303
  RMM-DIIS:  cpu time      1.2108: real time      1.2195
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6206: real time      1.6321

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.5187055E-03  (-0.5108817E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0560427 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6972
  0.6972  0.6972

  free energy =  -0.179961272791E+04  energy without entropy=  -0.179961264591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    966(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2267: real time      0.2283
  RMM-DIIS:  cpu time      0.8603: real time      0.8665
    ORTHCH:  cpu time      0.0555: real time      0.0560
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2142: real time      1.2230

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.4196280E-04  (-0.6379030E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0560427 magnetization 

  free energy =  -0.179961276987E+04  energy without entropy=  -0.179961268785E+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      0.5794: real time      0.5834
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1799.61276987 eV

  energy  without entropy=    -1799.61268785  energy(sigma->0) =    -1799.61272886
 
 d Force = 0.1788706E-01[-0.485E-01, 0.843E-01]  d Energy = 0.1821489E-01-0.328E-03
 d Force = 0.1584462E+01[ 0.129E+01, 0.188E+01]  d Ewald  = 0.1584451E+01 0.107E-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     3.394753    1.088743
  FORCE total and by dimension   18.857587    3.330287
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.612770  see above
  kinetic energy EKIN   =        13.235271
  kin. lattice  EKIN_LAT=         0.000000  (temperature  342.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.377499 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1916: real time      0.1994
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135957.47 KBytes
  max/ min on nodes  :       7022.66       4326.40

    ORTHCH:  cpu time      0.2208: real time      0.2221
     LOOP+:  cpu time      8.3976: real time      8.4713


--------------------------------------- Iteration    967(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8515: real time      2.8712
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9746: real time      2.9951

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.3161714E-02  (-0.2700680E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0576166 magnetization 

  free energy =  -0.179961588962E+04  energy without entropy=  -0.179961580928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    967(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0888: real time      0.0895
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2233: real time      0.2246
  RMM-DIIS:  cpu time      1.0227: real time      1.0302
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4550: real time      1.4651

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1891114E-02  (-0.1964485E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0582154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6335
  0.6335

  free energy =  -0.179961778074E+04  energy without entropy=  -0.179961770027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    967(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2258: real time      0.2272
  RMM-DIIS:  cpu time      1.2226: real time      1.2316
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6278: real time      1.6394

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.5228960E-03  (-0.5225357E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0585037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6305
  0.6305  0.6305

  free energy =  -0.179961830363E+04  energy without entropy=  -0.179961822295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    967(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      0.8552: real time      0.8615
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2130: real time      1.2217

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.3703858E-04  (-0.5521493E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0585037 magnetization 

  free energy =  -0.179961834067E+04  energy without entropy=  -0.179961825989E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0494
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5797: real time      0.5830
    FORCOR:  cpu time      0.1004: 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  =     -1799.61834067 eV

  energy  without entropy=    -1799.61825989  energy(sigma->0) =    -1799.61830028
 
 d Force = 0.5200418E-02[-0.620E-01, 0.724E-01]  d Energy = 0.5570799E-02-0.370E-03
 d Force = 0.1667494E+01[ 0.137E+01, 0.197E+01]  d Ewald  = 0.1667465E+01 0.294E-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     3.204964    1.082115
  FORCE total and by dimension   18.742777    3.136648
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.618341  see above
  kinetic energy EKIN   =        13.240264
  kin. lattice  EKIN_LAT=         0.000000  (temperature  342.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.378076 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1823: real time      0.2286
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135951.21 KBytes
  max/ min on nodes  :       7021.87       4327.27

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      8.5988: real time      8.7092


--------------------------------------- Iteration    968(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7720: real time      2.7932
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8964: real time      2.9184

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1275164E-01  (-0.4078380E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0610156 magnetization 

  free energy =  -0.179960555199E+04  energy without entropy=  -0.179960546873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    968(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2276: real time      0.2291
  RMM-DIIS:  cpu time      1.0172: real time      1.0249
    ORTHCH:  cpu time      0.0565: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4245: real time      1.4350

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2078590E-02  (-0.2182737E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0613169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6689
  0.6689

  free energy =  -0.179960763058E+04  energy without entropy=  -0.179960754681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    968(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2253: real time      0.2268
  RMM-DIIS:  cpu time      1.2252: real time      1.2375
    ORTHCH:  cpu time      0.0733: real time      0.0737
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0611: real time      0.0621
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6585: real time      1.6742

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4900817E-03  (-0.4880953E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0613245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6617
  0.6617  0.6617

  free energy =  -0.179960812066E+04  energy without entropy=  -0.179960803689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    968(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0632
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2383: real time      0.2421
  RMM-DIIS:  cpu time      0.9197: real time      0.9261
    ORTHCH:  cpu time      0.0685: real time      0.0690
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.3019: real time      1.3151

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.3593253E-04  (-0.5939363E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0613245 magnetization 

  free energy =  -0.179960815659E+04  energy without entropy=  -0.179960807309E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0575
    FORLOC:  cpu time      0.0408: real time      0.0409
    FORNL :  cpu time      0.5875: real time      0.5910
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1799.60815659 eV

  energy  without entropy=    -1799.60807309  energy(sigma->0) =    -1799.60811484
 
 d Force =-0.1057030E-01[-0.784E-01, 0.572E-01]  d Energy =-0.1018408E-01-0.386E-03
 d Force = 0.1723224E+01[ 0.142E+01, 0.203E+01]  d Ewald  = 0.1723177E+01 0.470E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.970293    1.077031
  FORCE total and by dimension   18.654731    2.895653
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.608157  see above
  kinetic energy EKIN   =        13.229550
  kin. lattice  EKIN_LAT=         0.000000  (temperature  342.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.378607 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.2352: real time      0.2713
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135950.82 KBytes
  max/ min on nodes  :       7019.44       4327.84

    ORTHCH:  cpu time      0.2206: real time      0.2219
     LOOP+:  cpu time      8.6790: real time      8.7863


--------------------------------------- Iteration    969(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      2.7153: real time      2.7358
       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      2.8390: real time      2.8604

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.3060005E-01  (-0.2679200E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0642257 magnetization 

  free energy =  -0.179957752061E+04  energy without entropy=  -0.179957742986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    969(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0910: real time      0.0925
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      1.0161: real time      1.0237
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4545: real time      1.4655

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1988866E-02  (-0.2104011E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0646628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6259
  0.6259

  free energy =  -0.179957950948E+04  energy without entropy=  -0.179957941824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    969(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.2197: real time      1.2288
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6298: real time      1.6415

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.5325342E-03  (-0.5347225E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0648393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6270
  0.6270  0.6270

  free energy =  -0.179958004201E+04  energy without entropy=  -0.179957995056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    969(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      0.8588: real time      0.8651
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2146: real time      1.2232

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.3157704E-04  (-0.5720760E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0648393 magnetization 

  free energy =  -0.179958007359E+04  energy without entropy=  -0.179957998232E+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      0.5839
    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  =     -1799.58007359 eV

  energy  without entropy=    -1799.57998232  energy(sigma->0) =    -1799.58002795
 
 d Force =-0.2842851E-01[-0.966E-01, 0.397E-01]  d Energy =-0.2808301E-01-0.345E-03
 d Force = 0.1753503E+01[ 0.144E+01, 0.206E+01]  d Ewald  = 0.1753427E+01 0.758E-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     2.705200    1.074180
  FORCE total and by dimension   18.605337    2.655249
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.580074  see above
  kinetic energy EKIN   =        13.201061
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.379013 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1913: real time      0.1995
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135955.45 KBytes
  max/ min on nodes  :       7018.06       4329.80

    ORTHCH:  cpu time      0.2250: real time      0.2263
     LOOP+:  cpu time      8.4780: real time      8.5491


--------------------------------------- Iteration    970(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.6743: real time      2.6935
       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      2.7989: real time      2.8190

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.4903069E-01  (-0.3272243E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0686014 magnetization 

  free energy =  -0.179953101132E+04  energy without entropy=  -0.179953090547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    970(   2)  ---------------------------------------


    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      0.2315
  RMM-DIIS:  cpu time      1.0176: real time      1.0249
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4261: real time      1.4365

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2085378E-02  (-0.2268504E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0684829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6378
  0.6378

  free energy =  -0.179953309670E+04  energy without entropy=  -0.179953299091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    970(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0206: real time      0.0207
    EDDIAG:  cpu time      0.2363: real time      0.2377
  RMM-DIIS:  cpu time      1.2707: real time      1.2812
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6943: real time      1.7073

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5432712E-03  (-0.5465301E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0683081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7400
  0.7400  0.7400

  free energy =  -0.179953363997E+04  energy without entropy=  -0.179953353443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    970(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2256: real time      0.2271
  RMM-DIIS:  cpu time      0.8977: real time      0.9044
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2505: real time      1.2595

 eigenvalue-minimisations  :  1276
 total energy-change (2. order) :-0.2188810E-04  (-0.6733742E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0683081 magnetization 

  free energy =  -0.179953366186E+04  energy without entropy=  -0.179953355668E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0496
    FORLOC:  cpu time      0.0390: real time      0.0390
    FORNL :  cpu time      0.5795: real time      0.5832
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1799.53366186 eV

  energy  without entropy=    -1799.53355668  energy(sigma->0) =    -1799.53360927
 
 d Force =-0.4677675E-01[-0.115E+00, 0.210E-01]  d Energy =-0.4641173E-01-0.365E-03
 d Force = 0.1762061E+01[ 0.145E+01, 0.207E+01]  d Ewald  = 0.1761953E+01 0.107E-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     2.824934    1.073747
  FORCE total and by dimension   18.597852    2.812616
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.533662  see above
  kinetic energy EKIN   =        13.154314
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.379348 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   341.128
 mean temperature <T/S>/<1/S>  :   341.128

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1935: real time      0.2386
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135960.46 KBytes
  max/ min on nodes  :       7016.55       4332.36

    ORTHCH:  cpu time      0.2203: real time      0.2216
     LOOP+:  cpu time      8.5097: real time      8.6171


--------------------------------------- Iteration    971(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7202: real time      2.7398
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8419: real time      2.8624

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.6614423E-01  (-0.3333564E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0717944 magnetization 

  free energy =  -0.179946749574E+04  energy without entropy=  -0.179946736748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    971(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0620
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.0639: real time      1.0715
    ORTHCH:  cpu time      0.0564: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4720: real time      1.4840

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1943227E-02  (-0.2121494E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0722189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6517
  0.6517

  free energy =  -0.179946943897E+04  energy without entropy=  -0.179946931101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    971(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2254: real time      0.2268
  RMM-DIIS:  cpu time      1.2768: real time      1.2899
    ORTHCH:  cpu time      0.0561: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6802: real time      1.6959

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4924231E-03  (-0.4932313E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0724510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8029
  0.8029  0.8029

  free energy =  -0.179946993139E+04  energy without entropy=  -0.179946980303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    971(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2277: real time      0.2297
  RMM-DIIS:  cpu time      0.8998: real time      0.9063
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2558: real time      1.2651

 eigenvalue-minimisations  :  1285
 total energy-change (2. order) :-0.2179906E-04  (-0.6489853E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0724510 magnetization 

  free energy =  -0.179946995319E+04  energy without entropy=  -0.179946982505E+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      0.5809: real time      0.5842
    FORCOR:  cpu time      0.1008: real time      0.1021
    FORHAR:  cpu time      0.0503: 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  =     -1799.46995319 eV

  energy  without entropy=    -1799.46982505  energy(sigma->0) =    -1799.46988912
 
 d Force =-0.6400123E-01[-0.131E+00, 0.325E-02]  d Energy =-0.6370867E-01-0.293E-03
 d Force = 0.1753696E+01[ 0.144E+01, 0.207E+01]  d Ewald  = 0.1753577E+01 0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0839


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.955443    1.075680
  FORCE total and by dimension   18.631323    2.947917
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.469953  see above
  kinetic energy EKIN   =        13.090429
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.379524 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1839: real time      0.2139
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135959.61 KBytes
  max/ min on nodes  :       7015.14       4332.73

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      8.5832: real time      8.6886


--------------------------------------- Iteration    972(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.8713: real time      2.8918
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9959: real time      3.0172

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.8088339E-01  (-0.2589373E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0770682 magnetization 

  free energy =  -0.179938904800E+04  energy without entropy=  -0.179938888329E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    972(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2261: real time      0.2276
  RMM-DIIS:  cpu time      1.0744: real time      1.0820
    ORTHCH:  cpu time      0.0569: real time      0.0574
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0490: real time      0.0492
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4791: real time      1.4894

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1889734E-02  (-0.2023220E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0768701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6431
  0.6431

  free energy =  -0.179939093774E+04  energy without entropy=  -0.179939077246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    972(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2242: real time      0.2258
  RMM-DIIS:  cpu time      1.2071: real time      1.2164
    ORTHCH:  cpu time      0.0565: 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      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6105: real time      1.6226

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.5025594E-03  (-0.5037326E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0766755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7035
  0.7035  0.7035

  free energy =  -0.179939144030E+04  energy without entropy=  -0.179939127478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    972(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2247: real time      0.2261
  RMM-DIIS:  cpu time      0.8693: real time      0.8756
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2216: real time      1.2301

 eigenvalue-minimisations  :  1241
 total energy-change (2. order) :-0.2427546E-04  (-0.5822937E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0766755 magnetization 

  free energy =  -0.179939146457E+04  energy without entropy=  -0.179939129930E+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      0.5770: real time      0.5806
    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  =     -1799.39146457 eV

  energy  without entropy=    -1799.39129930  energy(sigma->0) =    -1799.39138194
 
 d Force =-0.7879589E-01[-0.145E+00,-0.125E-01]  d Energy =-0.7848862E-01-0.307E-03
 d Force = 0.1733731E+01[ 0.142E+01, 0.205E+01]  d Ewald  = 0.1733596E+01 0.135E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.052782    1.079382
  FORCE total and by dimension   18.695440    3.047915
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.391465  see above
  kinetic energy EKIN   =        13.011814
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.379650 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1896: real time      0.2010
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135961.43 KBytes
  max/ min on nodes  :       7011.49       4334.80

    ORTHCH:  cpu time      0.2220: real time      0.2233
     LOOP+:  cpu time      8.6403: real time      8.7184


--------------------------------------- Iteration    973(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7412: real time      2.7602
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.8647: real time      2.8846

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.9187716E-01  (-0.2868634E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0819207 magnetization 

  free energy =  -0.179929956314E+04  energy without entropy=  -0.179929933819E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    973(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0656
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      1.0153: real time      1.0230
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4230: real time      1.4384

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1773135E-02  (-0.1853546E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0817469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6617
  0.6617

  free energy =  -0.179930133627E+04  energy without entropy=  -0.179930111251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    973(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2255: real time      0.2271
  RMM-DIIS:  cpu time      1.2081: real time      1.2170
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0499: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6134: real time      1.6251

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4339287E-03  (-0.4330027E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0815940 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6800
  0.6800  0.6800

  free energy =  -0.179930177020E+04  energy without entropy=  -0.179930154553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    973(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2243: real time      0.2258
  RMM-DIIS:  cpu time      0.8397: real time      0.8467
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1923: real time      1.2017

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.3055669E-04  (-0.5153789E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0815940 magnetization 

  free energy =  -0.179930180076E+04  energy without entropy=  -0.179930157586E+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      0.5802: real time      0.5835
    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  =     -1799.30180076 eV

  energy  without entropy=    -1799.30157586  energy(sigma->0) =    -1799.30168831
 
 d Force =-0.9000244E-01[-0.155E+00,-0.249E-01]  d Energy =-0.8966381E-01-0.339E-03
 d Force = 0.1706941E+01[ 0.140E+01, 0.202E+01]  d Ewald  = 0.1706800E+01 0.140E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: 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     3.111411    1.084381
  FORCE total and by dimension   18.782037    3.107790
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.301801  see above
  kinetic energy EKIN   =        12.922036
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.379765 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1837: real time      0.2242
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135947.16 KBytes
  max/ min on nodes  :       7008.99       4333.87

    ORTHCH:  cpu time      0.2302: real time      0.2316
     LOOP+:  cpu time      8.4304: real time      8.5415


--------------------------------------- Iteration    974(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.5712: real time      3.5978
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.6957: real time      3.7233

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.9896301E-01  (-0.2147939E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0868541 magnetization 

  free energy =  -0.179920280719E+04  energy without entropy=  -0.179920248552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    974(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0823: real time      0.0829
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2258: real time      0.2273
  RMM-DIIS:  cpu time      1.0200: real time      1.0310
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4479: real time      1.4616

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1896575E-02  (-0.1997405E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0866260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6614
  0.6614

  free energy =  -0.179920470377E+04  energy without entropy=  -0.179920438700E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    974(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2255: real time      0.2273
  RMM-DIIS:  cpu time      1.2198: real time      1.2303
    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      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6241: real time      1.6374

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.5011287E-03  (-0.5094453E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0864552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6202
  0.6202  0.6202

  free energy =  -0.179920520489E+04  energy without entropy=  -0.179920488778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    974(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2261: real time      0.2276
  RMM-DIIS:  cpu time      0.8450: real time      0.8542
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1992: real time      1.2108

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.3037859E-04  (-0.5193733E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0864552 magnetization 

  free energy =  -0.179920523527E+04  energy without entropy=  -0.179920491758E+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      0.5798: real time      0.5844
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0619: real time      0.0623
    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  =     -1799.20523527 eV

  energy  without entropy=    -1799.20491758  energy(sigma->0) =    -1799.20507642
 
 d Force =-0.9690625E-01[-0.161E+00,-0.331E-01]  d Energy =-0.9656548E-01-0.341E-03
 d Force = 0.1676894E+01[ 0.137E+01, 0.198E+01]  d Ewald  = 0.1676753E+01 0.142E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0861: real time      0.0889


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.126495    1.089830
  FORCE total and by dimension   18.876401    3.122979
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.205235  see above
  kinetic energy EKIN   =        12.825362
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.379873 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2166: real time      0.2257
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135944.26 KBytes
  max/ min on nodes  :       7005.95       4334.86

    ORTHCH:  cpu time      0.2515: real time      0.2530
     LOOP+:  cpu time      9.3808: real time      9.4724


--------------------------------------- Iteration    975(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.6927: real time      2.7128
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8157: real time      2.8368

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1015968E+00  (-0.2787989E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0915394 magnetization 

  free energy =  -0.179910360808E+04  energy without entropy=  -0.179910314607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    975(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.0300: real time      1.0377
    ORTHCH:  cpu time      0.1060: real time      0.1066
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.5235: real time      0.5255
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9623: real time      1.9747

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1946995E-02  (-0.2044997E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0917031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6370
  0.6370

  free energy =  -0.179910555507E+04  energy without entropy=  -0.179910510237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    975(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2704: real time      0.2715
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2254: real time      0.2269
  RMM-DIIS:  cpu time      1.2646: real time      1.2748
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8802: real time      1.8937

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.5185728E-03  (-0.5236584E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0917625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6218
  0.6218  0.6218

  free energy =  -0.179910607365E+04  energy without entropy=  -0.179910561886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    975(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2847: real time      0.2868
  RMM-DIIS:  cpu time      0.8736: real time      0.8856
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2856: real time      1.3006

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.3215775E-04  (-0.5681518E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0917625 magnetization 

  free energy =  -0.179910610580E+04  energy without entropy=  -0.179910564923E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5794: real time      0.5828
    FORCOR:  cpu time      0.0999: real time      0.1002
    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  =     -1799.10610580 eV

  energy  without entropy=    -1799.10564923  energy(sigma->0) =    -1799.10587752
 
 d Force =-0.9946003E-01[-0.162E+00,-0.368E-01]  d Energy =-0.9912947E-01-0.331E-03
 d Force = 0.1646121E+01[ 0.134E+01, 0.195E+01]  d Ewald  = 0.1645996E+01 0.124E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0890


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.089568    1.095203
  FORCE total and by dimension   18.969479    3.085434
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.106106  see above
  kinetic energy EKIN   =        12.726122
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.379984 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1851: real time      0.2131
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135933.28 KBytes
  max/ min on nodes  :       7005.71       4333.85

    ORTHCH:  cpu time      0.2223: real time      0.2236
     LOOP+:  cpu time      9.2731: real time      9.3907


--------------------------------------- Iteration    976(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.6926: real time      2.7117
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8156: real time      2.8357

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.9992551E-01  (-0.3336681E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0974582 magnetization 

  free energy =  -0.179900614813E+04  energy without entropy=  -0.179900548307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    976(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0806: real time      0.0821
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2250: real time      0.2266
  RMM-DIIS:  cpu time      1.0168: real time      1.0241
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4435: real time      1.4546

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1881110E-02  (-0.2040096E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0972083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6298
  0.6298

  free energy =  -0.179900802924E+04  energy without entropy=  -0.179900737647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    976(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2257: real time      0.2272
  RMM-DIIS:  cpu time      1.1984: real time      1.2072
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6027: real time      1.6141

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4566530E-03  (-0.4608616E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0969896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7211
  0.7211  0.7211

  free energy =  -0.179900848590E+04  energy without entropy=  -0.179900783066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    976(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2258: real time      0.2273
  RMM-DIIS:  cpu time      0.8682: real time      0.8749
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2225: real time      1.2317

 eigenvalue-minimisations  :  1254
 total energy-change (2. order) :-0.1853562E-04  (-0.5960182E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0969896 magnetization 

  free energy =  -0.179900850443E+04  energy without entropy=  -0.179900784663E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0501
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5765: real time      0.5799
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.00850443 eV

  energy  without entropy=    -1799.00784663  energy(sigma->0) =    -1799.00817553
 
 d Force =-0.9792068E-01[-0.159E+00,-0.365E-01]  d Energy =-0.9760137E-01-0.319E-03
 d Force = 0.1615684E+01[ 0.132E+01, 0.192E+01]  d Ewald  = 0.1615578E+01 0.106E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.115760    1.099791
  FORCE total and by dimension   19.048934    2.989916
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.008504  see above
  kinetic energy EKIN   =        12.628380
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.380125 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1915: real time      0.1994
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135943.41 KBytes
  max/ min on nodes  :       7005.80       4334.50

    ORTHCH:  cpu time      0.2205: real time      0.2218
     LOOP+:  cpu time      8.4187: real time      8.4921


--------------------------------------- Iteration    977(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7534: real time      2.7736
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8777: real time      2.8987

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.9487004E-01  (-0.2183889E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1024682 magnetization 

  free energy =  -0.179891361585E+04  energy without entropy=  -0.179891267625E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    977(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2297: real time      0.2313
  RMM-DIIS:  cpu time      1.0664: real time      1.0738
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4760: real time      1.4860

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1593567E-02  (-0.1813740E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1025891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6586
  0.6586

  free energy =  -0.179891520942E+04  energy without entropy=  -0.179891428596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    977(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      1.2133: real time      1.2224
    ORTHCH:  cpu time      0.0561: 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      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6206: real time      1.6322

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4437993E-03  (-0.4520727E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1026668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8348
  0.8348  0.8348

  free energy =  -0.179891565322E+04  energy without entropy=  -0.179891472132E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    977(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      0.8849: real time      0.8915
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2416: real time      1.2505

 eigenvalue-minimisations  :  1276
 total energy-change (2. order) :-0.6390903E-05  (-0.5825333E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1026668 magnetization 

  free energy =  -0.179891565961E+04  energy without entropy=  -0.179891472360E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5778: real time      0.5842
    FORCOR:  cpu time      0.0999: real time      0.1094
    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  =     -1798.91565961 eV

  energy  without entropy=    -1798.91472360  energy(sigma->0) =    -1798.91519161
 
 d Force =-0.9313526E-01[-0.154E+00,-0.323E-01]  d Energy =-0.9284482E-01-0.290E-03
 d Force = 0.1585433E+01[ 0.129E+01, 0.188E+01]  d Ewald  = 0.1585348E+01 0.847E-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     3.100464    1.103436
  FORCE total and by dimension   19.112070    2.963505
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.915660  see above
  kinetic energy EKIN   =        12.535377
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.380283 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1843: real time      0.2222
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135924.55 KBytes
  max/ min on nodes  :       7003.73       4332.84

    ORTHCH:  cpu time      0.2223: real time      0.2237
     LOOP+:  cpu time      8.5430: real time      8.6582


--------------------------------------- Iteration    978(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0585
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7504: real time      2.7708
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0760: real time      0.0826
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8981: real time      2.9257

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.8799480E-01  (-0.2346706E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1081674 magnetization 

  free energy =  -0.179882765842E+04  energy without entropy=  -0.179882634788E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    978(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0637
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      1.0660: real time      1.0743
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0502: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4758: real time      1.4878

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1669532E-02  (-0.1821220E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1081369 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7079
  0.7079

  free energy =  -0.179882932795E+04  energy without entropy=  -0.179882803740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    978(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0586
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2271: real time      0.2285
  RMM-DIIS:  cpu time      1.2128: real time      1.2220
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6174: real time      1.6292

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4493799E-03  (-0.4520451E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1080616 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7155
  0.7155  0.7155

  free energy =  -0.179882977733E+04  energy without entropy=  -0.179882848043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    978(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2259: real time      0.2273
  RMM-DIIS:  cpu time      0.8613: real time      0.8674
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2152: real time      1.2236

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.2181895E-04  (-0.5213805E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1080616 magnetization 

  free energy =  -0.179882979915E+04  energy without entropy=  -0.179882850033E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0489: real time      0.0492
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6067: real time      0.6103
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.82979915 eV

  energy  without entropy=    -1798.82850033  energy(sigma->0) =    -1798.82914974
 
 d Force =-0.8611820E-01[-0.146E+00,-0.258E-01]  d Energy =-0.8586046E-01-0.258E-03
 d Force = 0.1554205E+01[ 0.126E+01, 0.185E+01]  d Ewald  = 0.1554138E+01 0.675E-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     3.019132    1.105953
  FORCE total and by dimension   19.155674    2.909687
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.829799  see above
  kinetic energy EKIN   =        12.449336
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.380463 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1901: real time      0.1985
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135914.43 KBytes
  max/ min on nodes  :       7000.91       4331.87

    ORTHCH:  cpu time      0.2227: real time      0.2240
     LOOP+:  cpu time      8.5691: real time      8.6487


--------------------------------------- Iteration    979(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time      2.8320: real time      2.8610
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.9558: real time      2.9856

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.7957852E-01  (-0.2305218E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1135606 magnetization 

  free energy =  -0.179875019881E+04  energy without entropy=  -0.179874845508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    979(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2326: real time      0.2341
  RMM-DIIS:  cpu time      1.0142: real time      1.0223
    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      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4273: real time      1.4380

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1675551E-02  (-0.1738421E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1137699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7056
  0.7056

  free energy =  -0.179875187436E+04  energy without entropy=  -0.179875015064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    979(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2270: real time      0.2285
  RMM-DIIS:  cpu time      1.2193: real time      1.2280
    ORTHCH:  cpu time      0.0560: real time      0.0565
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6277: real time      1.6392

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.4327541E-03  (-0.4368119E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1137907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6969
  0.6969  0.6969

  free energy =  -0.179875230712E+04  energy without entropy=  -0.179875056987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    979(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      0.8453: real time      0.8515
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2003: real time      1.2089

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) :-0.3204256E-04  (-0.4937271E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1137907 magnetization 

  free energy =  -0.179875233916E+04  energy without entropy=  -0.179875060004E+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      0.5803: real time      0.5837
    FORCOR:  cpu time      0.0994: real time      0.1031
    FORHAR:  cpu time      0.0507: real time      0.0554
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.75233916 eV

  energy  without entropy=    -1798.75060004  energy(sigma->0) =    -1798.75146960
 
 d Force =-0.7773383E-01[-0.138E+00,-0.177E-01]  d Energy =-0.7745999E-01-0.274E-03
 d Force = 0.1520536E+01[ 0.123E+01, 0.181E+01]  d Ewald  = 0.1520481E+01 0.551E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.877060    1.107537
  FORCE total and by dimension   19.183108    2.788623
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.752339  see above
  kinetic energy EKIN   =        12.371633
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.380706 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1840: real time      0.2231
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135910.70 KBytes
  max/ min on nodes  :       7002.24       4332.27

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.5414: real time      8.6614


--------------------------------------- Iteration    980(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7126: real time      2.7329
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8358: real time      2.8570

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.7036828E-01  (-0.2233174E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1192889 magnetization 

  free energy =  -0.179868193884E+04  energy without entropy=  -0.179867970043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    980(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0660
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2284: real time      0.2302
  RMM-DIIS:  cpu time      1.0160: real time      1.0238
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4245: real time      1.4406

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1556701E-02  (-0.1645112E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1194533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6791
  0.6791

  free energy =  -0.179868349554E+04  energy without entropy=  -0.179868128656E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    980(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2261: real time      0.2280
  RMM-DIIS:  cpu time      1.2119: real time      1.2230
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6179: real time      1.6322

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.3986613E-03  (-0.4079907E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1194347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6507
  0.6507  0.6507

  free energy =  -0.179868389420E+04  energy without entropy=  -0.179868166336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    980(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2250: real time      0.2267
  RMM-DIIS:  cpu time      0.8432: real time      0.8500
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1970: real time      1.2064

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.2276679E-04  (-0.4551245E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1194347 magnetization 

  free energy =  -0.179868391697E+04  energy without entropy=  -0.179868168476E+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      0.6333: real time      0.6372
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1798.68391697 eV

  energy  without entropy=    -1798.68168476  energy(sigma->0) =    -1798.68280086
 
 d Force =-0.6874502E-01[-0.129E+00,-0.882E-02]  d Energy =-0.6842219E-01-0.323E-03
 d Force = 0.1482801E+01[ 0.120E+01, 0.177E+01]  d Ewald  = 0.1482756E+01 0.444E-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     2.682183    1.108425
  FORCE total and by dimension   19.198491    2.607610
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.683917  see above
  kinetic energy EKIN   =        12.302882
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.381035 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   328.245
 mean temperature <T/S>/<1/S>  :   328.245

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1951: real time      0.2136
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135920.85 KBytes
  max/ min on nodes  :       7004.70       4330.93

    ORTHCH:  cpu time      0.2238: real time      0.2252
     LOOP+:  cpu time      8.4706: real time      8.5619


--------------------------------------- Iteration    981(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0610
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7299: real time      2.7497
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0490: real time      0.0492
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.8545: real time      2.8754

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.6152676E-01  (-0.2363094E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1244091 magnetization 

  free energy =  -0.179862236744E+04  energy without entropy=  -0.179861962134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    981(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0871: real time      0.0876
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2241: real time      0.2257
  RMM-DIIS:  cpu time      1.0163: real time      1.0235
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4496: real time      1.4595

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1582940E-02  (-0.1651339E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1249130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5848
  0.5848

  free energy =  -0.179862395038E+04  energy without entropy=  -0.179862120699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    981(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      1.2149: real time      1.2237
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6230: real time      1.6343

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4067904E-03  (-0.4161511E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1251241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5864
  0.5864  0.5864

  free energy =  -0.179862435717E+04  energy without entropy=  -0.179862159409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    981(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2280: real time      0.2297
  RMM-DIIS:  cpu time      0.8717: real time      0.8794
    ORTHCH:  cpu time      0.0584: real time      0.0588
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2309: real time      1.2412

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.2357901E-04  (-0.4535868E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1251241 magnetization 

  free energy =  -0.179862438075E+04  energy without entropy=  -0.179862161634E+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      0.5801: real time      0.5835
    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  =     -1798.62438075 eV

  energy  without entropy=    -1798.62161634  energy(sigma->0) =    -1798.62299855
 
 d Force =-0.5981722E-01[-0.120E+00, 0.256E-03]  d Energy =-0.5953622E-01-0.281E-03
 d Force = 0.1439442E+01[ 0.116E+01, 0.172E+01]  d Ewald  = 0.1439402E+01 0.397E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.1110


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.448234    1.108593
  FORCE total and by dimension   19.201389    2.378547
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.624381  see above
  kinetic energy EKIN   =        12.243027
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.381354 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1869: real time      0.2300
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135920.69 KBytes
  max/ min on nodes  :       7003.61       4330.02

    ORTHCH:  cpu time      0.2228: real time      0.2243
     LOOP+:  cpu time      8.4901: real time      8.6308


--------------------------------------- Iteration    982(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.7490: real time      2.7686
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8738: real time      2.8943

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.5296401E-01  (-0.1953705E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1301543 magnetization 

  free energy =  -0.179857139316E+04  energy without entropy=  -0.179856812445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    982(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3071: real time      0.3088
  RMM-DIIS:  cpu time      2.3179: real time      2.3293
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0489: real time      0.0491
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8032: real time      2.8175

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1453945E-02  (-0.1588417E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1304252 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5840
  0.5840

  free energy =  -0.179857284711E+04  energy without entropy=  -0.179856956592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    982(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2791: real time      0.2806
  RMM-DIIS:  cpu time      1.2259: real time      1.2346
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6865: real time      1.6978

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.3702294E-03  (-0.3867793E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1305069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7171
  0.7171  0.7171

  free energy =  -0.179857321734E+04  energy without entropy=  -0.179856992245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    982(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2218: real time      0.2232
  RMM-DIIS:  cpu time      0.8505: real time      0.8574
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2010: real time      1.2101

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) : 0.1271619E-05  (-0.4727504E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1305069 magnetization 

  free energy =  -0.179857321607E+04  energy without entropy=  -0.179856992137E+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      0.5776: real time      0.5810
    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  =     -1798.57321607 eV

  energy  without entropy=    -1798.56992137  energy(sigma->0) =    -1798.57156872
 
 d Force =-0.5141939E-01[-0.112E+00, 0.874E-02]  d Energy =-0.5116468E-01-0.255E-03
 d Force = 0.1388835E+01[ 0.111E+01, 0.167E+01]  d Ewald  = 0.1388798E+01 0.369E-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     2.460189    1.108233
  FORCE total and by dimension   19.195151    2.379474
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.573216  see above
  kinetic energy EKIN   =        12.191546
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.381670 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1848: real time      0.2516
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135928.59 KBytes
  max/ min on nodes  :       7000.63       4326.62

    ORTHCH:  cpu time      0.2228: real time      0.2242
     LOOP+:  cpu time      9.8917: real time     10.0230


--------------------------------------- Iteration    983(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7422: real time      2.7616
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0494: real time      0.0499
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8667: real time      2.8871

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.4519464E-01  (-0.1794290E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1353964 magnetization 

  free energy =  -0.179852802269E+04  energy without entropy=  -0.179852427066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    983(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0991: real time      0.1006
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2238: real time      0.2252
  RMM-DIIS:  cpu time      1.0144: real time      1.0217
    ORTHCH:  cpu time      0.0557: real time      0.0561
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4571: real time      1.4680

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1349381E-02  (-0.1555208E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1359410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6653
  0.6653

  free energy =  -0.179852937207E+04  energy without entropy=  -0.179852558741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    983(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0583
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2252: real time      0.2267
  RMM-DIIS:  cpu time      1.2137: real time      1.2227
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6162: real time      1.6278

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.3665483E-03  (-0.3800430E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1360767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8042
  0.8042  0.8042

  free energy =  -0.179852973862E+04  energy without entropy=  -0.179852594630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    983(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2255: real time      0.2269
  RMM-DIIS:  cpu time      0.8556: real time      0.8621
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2100: real time      1.2186

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.3199180E-05  (-0.4817848E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1360767 magnetization 

  free energy =  -0.179852973542E+04  energy without entropy=  -0.179852593472E+04


--------------------------------------------------------------------------------------------------------




------------------------ 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      0.5795: real time      0.5835
    FORCOR:  cpu time      0.1003: real time      0.1012
    FORHAR:  cpu time      0.0505: 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  =     -1798.52973542 eV

  energy  without entropy=    -1798.52593472  energy(sigma->0) =    -1798.52783507
 
 d Force =-0.4375749E-01[-0.104E+00, 0.166E-01]  d Energy =-0.4348064E-01-0.277E-03
 d Force = 0.1329748E+01[ 0.105E+01, 0.161E+01]  d Ewald  = 0.1329707E+01 0.411E-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     2.590637    1.107552
  FORCE total and by dimension   19.183364    2.473273
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.529735  see above
  kinetic energy EKIN   =        12.147706
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.382029 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1834: real time      0.2189
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135930.94 KBytes
  max/ min on nodes  :       7003.03       4324.52

    ORTHCH:  cpu time      0.2218: real time      0.2231
     LOOP+:  cpu time      8.4800: real time      8.6271


--------------------------------------- Iteration    984(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8932: real time      2.9135
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0192: real time      3.0402

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3871707E-01  (-0.1829207E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1406918 magnetization 

  free energy =  -0.179849102156E+04  energy without entropy=  -0.179848682091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    984(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2264: real time      0.2280
  RMM-DIIS:  cpu time      1.0174: real time      1.0248
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4232: real time      1.4332

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1349741E-02  (-0.1559499E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1411466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7132
  0.7132

  free energy =  -0.179849237130E+04  energy without entropy=  -0.179848816660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    984(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2244: real time      0.2258
  RMM-DIIS:  cpu time      1.2052: real time      1.2142
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6085: real time      1.6204

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.3698736E-03  (-0.3781232E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1412653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7461
  0.7461  0.7461

  free energy =  -0.179849274117E+04  energy without entropy=  -0.179848852012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    984(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2257: real time      0.2272
  RMM-DIIS:  cpu time      0.8464: real time      0.8526
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1985: real time      1.2069

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.1593973E-05  (-0.4429938E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1412653 magnetization 

  free energy =  -0.179849274276E+04  energy without entropy=  -0.179848852909E+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      0.5767: real time      0.5802
    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  =     -1798.49274276 eV

  energy  without entropy=    -1798.48852909  energy(sigma->0) =    -1798.49063593
 
 d Force =-0.3719930E-01[-0.978E-01, 0.234E-01]  d Energy =-0.3699266E-01-0.207E-03
 d Force = 0.1260373E+01[ 0.984E+00, 0.154E+01]  d Ewald  = 0.1260340E+01 0.331E-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     2.718779    1.106446
  FORCE total and by dimension   19.164208    2.567691
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.492743  see above
  kinetic energy EKIN   =        12.110408
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.382335 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.2386: real time      0.2468
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135937.97 KBytes
  max/ min on nodes  :       7005.63       4323.62

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.6321: real time      8.7028


--------------------------------------- Iteration    985(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.9662: real time      2.9880
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0881: real time      3.1108

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.3356241E-01  (-0.2053087E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1453804 magnetization 

  free energy =  -0.179845917876E+04  energy without entropy=  -0.179845471896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    985(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0625
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      1.0148: real time      1.0223
    ORTHCH:  cpu time      0.0555: real time      0.0559
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4226: real time      1.4337

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1389585E-02  (-0.1540658E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1463235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7253
  0.7253

  free energy =  -0.179846056835E+04  energy without entropy=  -0.179845595448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    985(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2257: real time      0.2271
  RMM-DIIS:  cpu time      1.2496: real time      1.2586
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6539: real time      1.6655

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.3608110E-03  (-0.3652727E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1462174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6459
  0.6459  0.6459

  free energy =  -0.179846092916E+04  energy without entropy=  -0.179845642321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    985(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2248: real time      0.2262
  RMM-DIIS:  cpu time      0.8334: real time      0.8400
    ORTHCH:  cpu time      0.0884: real time      0.0889
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.2188: real time      1.2277

 eigenvalue-minimisations  :  1181
 total energy-change (2. order) :-0.1804346E-04  (-0.4225375E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1462174 magnetization 

  free energy =  -0.179846094720E+04  energy without entropy=  -0.179845636257E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0582
    FORLOC:  cpu time      0.0393: real time      0.0394
    FORNL :  cpu time      0.5861: real time      0.5898
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1798.46094720 eV

  energy  without entropy=    -1798.45636257  energy(sigma->0) =    -1798.45865489
 
 d Force =-0.3200469E-01[-0.929E-01, 0.289E-01]  d Energy =-0.3179556E-01-0.209E-03
 d Force = 0.1179195E+01[ 0.904E+00, 0.145E+01]  d Ewald  = 0.1179166E+01 0.293E-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     2.811324    1.104964
  FORCE total and by dimension   19.138542    2.620950
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.460947  see above
  kinetic energy EKIN   =        12.078285
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.382662 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2068: real time      0.2146
    FEWALD:  cpu time      0.0091: real time      0.0092

 real space projection operators:
  total allocation   :     135944.16 KBytes
  max/ min on nodes  :       7004.86       4321.91

    ORTHCH:  cpu time      0.2464: real time      0.2478
     LOOP+:  cpu time      8.7756: real time      8.8501


--------------------------------------- Iteration    986(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0782
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.7451: real time      2.7650
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8870: real time      2.9077

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.3016946E-01  (-0.2117494E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1502512 magnetization 

  free energy =  -0.179843075970E+04  energy without entropy=  -0.179842608945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    986(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      1.0197: real time      1.0271
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4317: real time      1.4429

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1559018E-02  (-0.1733378E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1508978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6957
  0.6957

  free energy =  -0.179843231872E+04  energy without entropy=  -0.179842757757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    986(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0612
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      1.2143: real time      1.2231
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6248: real time      1.6361

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4298158E-03  (-0.4396469E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1509500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6470
  0.6470  0.6470

  free energy =  -0.179843274853E+04  energy without entropy=  -0.179842802733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    986(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      0.8400: real time      0.8465
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1993: real time      1.2081

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.1369359E-04  (-0.4619208E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1509500 magnetization 

  free energy =  -0.179843276223E+04  energy without entropy=  -0.179842801297E+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      0.5777: real time      0.5812
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1798.43276223 eV

  energy  without entropy=    -1798.42801297  energy(sigma->0) =    -1798.43038760
 
 d Force =-0.2844578E-01[-0.897E-01, 0.328E-01]  d Energy =-0.2818498E-01-0.261E-03
 d Force = 0.1084342E+01[ 0.810E+00, 0.136E+01]  d Ewald  = 0.1084322E+01 0.204E-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     2.873805    1.103174
  FORCE total and by dimension   19.107531    2.637280
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.432762  see above
  kinetic energy EKIN   =        12.049709
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.383053 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1905: real time      0.1987
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135951.34 KBytes
  max/ min on nodes  :       7004.10       4321.69

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time      8.4766: real time      8.5481


--------------------------------------- Iteration    987(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.6727: real time      2.6920
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.7946: real time      2.8147

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.2860698E-01  (-0.2608635E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1546571 magnetization 

  free energy =  -0.179840414155E+04  energy without entropy=  -0.179839928859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    987(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0649
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2286: real time      0.2308
  RMM-DIIS:  cpu time      1.0163: real time      1.0235
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4253: real time      1.4406

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1685787E-02  (-0.1913613E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1554040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7016
  0.7016

  free energy =  -0.179840582734E+04  energy without entropy=  -0.179840090132E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    987(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2465: real time      0.2481
  RMM-DIIS:  cpu time      1.2651: real time      1.2745
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6917: real time      1.7036

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4709975E-03  (-0.4798063E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1554180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7633
  0.7633  0.7633

  free energy =  -0.179840629834E+04  energy without entropy=  -0.179840143995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    987(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.2262: real time      0.2281
  RMM-DIIS:  cpu time      0.8774: real time      0.8840
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2308: real time      1.2401

 eigenvalue-minimisations  :  1261
 total energy-change (2. order) :-0.9997959E-05  (-0.5634062E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1554180 magnetization 

  free energy =  -0.179840630833E+04  energy without entropy=  -0.179840137737E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0500
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5811: real time      0.5844
    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  =     -1798.40630833 eV

  energy  without entropy=    -1798.40137737  energy(sigma->0) =    -1798.40384285
 
 d Force =-0.2671168E-01[-0.884E-01, 0.350E-01]  d Energy =-0.2645389E-01-0.258E-03
 d Force = 0.9741097E+00[ 0.699E+00, 0.125E+01]  d Ewald  = 0.9741082E+00 0.145E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0804: 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     2.906510    1.101259
  FORCE total and by dimension   19.074359    2.634814
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0062

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.406308  see above
  kinetic energy EKIN   =        12.022854
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.383455 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1840: real time      0.2275
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135954.43 KBytes
  max/ min on nodes  :       7005.10       4316.38

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      8.4798: real time      8.5977


--------------------------------------- Iteration    988(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7539: real time      2.7740
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8783: real time      2.8992

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.2862837E-01  (-0.2333760E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1590032 magnetization 

  free energy =  -0.179837766997E+04  energy without entropy=  -0.179837243414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    988(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0841: real time      0.0846
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2245: real time      0.2259
  RMM-DIIS:  cpu time      1.0166: real time      1.0239
    ORTHCH:  cpu time      0.0552: real time      0.0556
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4453: real time      1.4550

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1523898E-02  (-0.1743075E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1592721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7000
  0.7000

  free energy =  -0.179837919387E+04  energy without entropy=  -0.179837409046E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    988(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2282: real time      0.2327
  RMM-DIIS:  cpu time      1.2384: real time      1.2486
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6454: real time      1.6611

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4203544E-03  (-0.4289057E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1597458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7524
  0.7524  0.7524

  free energy =  -0.179837961422E+04  energy without entropy=  -0.179837446271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    988(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      0.8790: real time      0.8857
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2350: real time      1.2440

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.5936876E-05  (-0.5045931E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1597458 magnetization 

  free energy =  -0.179837962016E+04  energy without entropy=  -0.179837450881E+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      0.5800: real time      0.5836
    FORCOR:  cpu time      0.1002: real time      0.1007
    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  =     -1798.37962016 eV

  energy  without entropy=    -1798.37450881  energy(sigma->0) =    -1798.37706448
 
 d Force =-0.2695000E-01[-0.891E-01, 0.352E-01]  d Energy =-0.2668818E-01-0.262E-03
 d Force = 0.8470826E+00[ 0.571E+00, 0.112E+01]  d Ewald  = 0.8470919E+00-0.929E-05


--------------------------------------------------------------------------------------------------------


    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     2.914959    1.099371
  FORCE total and by dimension   19.041656    2.598223
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.379620  see above
  kinetic energy EKIN   =        11.995759
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.383861 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1920: real time      0.2000
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135971.12 KBytes
  max/ min on nodes  :       7005.96       4313.41

    ORTHCH:  cpu time      0.2230: real time      0.2244
     LOOP+:  cpu time      8.5413: real time      8.6155


--------------------------------------- Iteration    989(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0106: real time      0.0107
     EDDAV:  cpu time      2.8800: real time      2.9012
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0034: real time      3.0255

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.3082381E-01  (-0.1893739E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1621897 magnetization 

  free energy =  -0.179834879042E+04  energy without entropy=  -0.179834335316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    989(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2435: real time      0.2451
  RMM-DIIS:  cpu time      1.0659: real time      1.0736
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4883: real time      1.4987

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1395701E-02  (-0.1548592E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1641522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6455
  0.6455

  free energy =  -0.179835018612E+04  energy without entropy=  -0.179834440767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    989(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      1.2135: real time      1.2229
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6211: real time      1.6331

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.3554901E-03  (-0.3720093E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1633691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5340
  0.5340  0.5340

  free energy =  -0.179835054161E+04  energy without entropy=  -0.179834510837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    989(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2279: real time      0.2295
  RMM-DIIS:  cpu time      0.8267: real time      0.8327
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1830: real time      1.1914

 eigenvalue-minimisations  :  1166
 total energy-change (2. order) :-0.1589533E-04  (-0.4028116E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1633691 magnetization 

  free energy =  -0.179835055750E+04  energy without entropy=  -0.179834496492E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5801: real time      0.5835
    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  =     -1798.35055750 eV

  energy  without entropy=    -1798.34496492  energy(sigma->0) =    -1798.34776121
 
 d Force =-0.2931957E-01[-0.920E-01, 0.333E-01]  d Energy =-0.2906266E-01-0.257E-03
 d Force = 0.7023569E+00[ 0.425E+00, 0.980E+00]  d Ewald  = 0.7023805E+00-0.236E-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     2.902704    1.097904
  FORCE total and by dimension   19.016259    2.528387
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.350558  see above
  kinetic energy EKIN   =        11.966299
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.384258 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1842: real time      0.2240
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135987.40 KBytes
  max/ min on nodes  :       7005.70       4312.20

    ORTHCH:  cpu time      0.2237: real time      0.2251
     LOOP+:  cpu time      8.6278: real time      8.7309


--------------------------------------- Iteration    990(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7279: real time      2.7476
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8526: real time      2.8732

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.3551371E-01  (-0.2170915E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1662118 magnetization 

  free energy =  -0.179831502790E+04  energy without entropy=  -0.179830924452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    990(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0804: real time      0.0822
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2251: real time      0.2265
  RMM-DIIS:  cpu time      1.0208: real time      1.0284
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4473: real time      1.4587

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1602930E-02  (-0.1830836E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1668635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6866
  0.6866

  free energy =  -0.179831663083E+04  energy without entropy=  -0.179831082421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    990(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2263: real time      0.2279
  RMM-DIIS:  cpu time      1.2173: real time      1.2265
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6235: real time      1.6354

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4324949E-03  (-0.4497180E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1672171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6685
  0.6685  0.6685

  free energy =  -0.179831706332E+04  energy without entropy=  -0.179831122968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    990(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2257: real time      0.2272
  RMM-DIIS:  cpu time      0.8558: real time      0.8620
    ORTHCH:  cpu time      0.0569: real time      0.0577
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2110: real time      1.2200

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) :-0.8130446E-05  (-0.4841369E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1672171 magnetization 

  free energy =  -0.179831707145E+04  energy without entropy=  -0.179831123987E+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      0.5785: real time      0.5820
    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  =     -1798.31707145 eV

  energy  without entropy=    -1798.31123987  energy(sigma->0) =    -1798.31415566
 
 d Force =-0.3368927E-01[-0.967E-01, 0.293E-01]  d Energy =-0.3348605E-01-0.203E-03
 d Force = 0.5402240E+00[ 0.260E+00, 0.820E+00]  d Ewald  = 0.5402628E+00-0.388E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.873441    1.097128
  FORCE total and by dimension   19.002822    2.427572
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.317071  see above
  kinetic energy EKIN   =        11.932494
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.384577 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   312.397
 mean temperature <T/S>/<1/S>  :   312.397

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1937: real time      0.2154
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135998.90 KBytes
  max/ min on nodes  :       7007.12       4309.53

    ORTHCH:  cpu time      0.2221: real time      0.2234
     LOOP+:  cpu time      8.4732: real time      8.5571


--------------------------------------- Iteration    991(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0677
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8591: real time      2.8793
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9912: real time      3.0123

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.4163118E-01  (-0.2069853E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1683433 magnetization 

  free energy =  -0.179827543215E+04  energy without entropy=  -0.179826960343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    991(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2299: real time      0.2315
  RMM-DIIS:  cpu time      1.0158: real time      1.0230
    ORTHCH:  cpu time      0.0553: real time      0.0557
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4244: real time      1.4343

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1665140E-02  (-0.1958440E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1717484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6619
  0.6619

  free energy =  -0.179827709729E+04  energy without entropy=  -0.179827047423E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    991(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      1.2068: real time      1.2158
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6142: real time      1.6258

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4442178E-03  (-0.4762704E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1694277 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4814
  0.4814  0.4814

  free energy =  -0.179827754150E+04  energy without entropy=  -0.179827182084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    991(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2264: real time      0.2281
  RMM-DIIS:  cpu time      0.8577: real time      0.8640
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2122: real time      1.2209

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.9395189E-05  (-0.5220809E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1694277 magnetization 

  free energy =  -0.179827755090E+04  energy without entropy=  -0.179827139727E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0381: real time      0.0384
    FORNL :  cpu time      0.6248: real time      0.6284
    FORCOR:  cpu time      0.1011: real time      0.1014
    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  =     -1798.27755090 eV

  energy  without entropy=    -1798.27139727  energy(sigma->0) =    -1798.27447408
 
 d Force =-0.3976380E-01[-0.103E+00, 0.237E-01]  d Energy =-0.3952056E-01-0.243E-03
 d Force = 0.3614931E+00[ 0.789E-01, 0.644E+00]  d Ewald  = 0.3615427E+00-0.496E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: 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     2.837988    1.097313
  FORCE total and by dimension   19.006021    2.301216
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.277551  see above
  kinetic energy EKIN   =        11.892645
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.384906 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1837: real time      0.2248
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135995.36 KBytes
  max/ min on nodes  :       7008.60       4305.04

    ORTHCH:  cpu time      0.2213: real time      0.2235
     LOOP+:  cpu time      8.6153: real time      8.7484


--------------------------------------- Iteration    992(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.9107: real time      2.9327
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0326: real time      3.0555

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.4896570E-01  (-0.2006637E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1729407 magnetization 

  free energy =  -0.179822857580E+04  energy without entropy=  -0.179822221044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    992(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0623
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      1.0134: real time      1.0208
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4241: real time      1.4351

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1517006E-02  (-0.1927653E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1728630 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7287
  0.7287

  free energy =  -0.179823009281E+04  energy without entropy=  -0.179822380510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    992(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2277: real time      0.2293
  RMM-DIIS:  cpu time      1.2479: real time      1.2566
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6553: real time      1.6667

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.4089371E-03  (-0.4364610E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1734827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7057
  0.7057  0.7057

  free energy =  -0.179823050174E+04  energy without entropy=  -0.179822414580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    992(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2277: real time      0.2293
  RMM-DIIS:  cpu time      0.9033: real time      0.9157
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2591: real time      1.2738

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) : 0.9523275E-05  (-0.5111758E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1734827 magnetization 

  free energy =  -0.179823049222E+04  energy without entropy=  -0.179822426775E+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      0.6172: real time      0.6210
    FORCOR:  cpu time      0.1175: real time      0.1183
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.23049222 eV

  energy  without entropy=    -1798.22426775  energy(sigma->0) =    -1798.22737998
 
 d Force =-0.4725588E-01[-0.111E+00, 0.165E-01]  d Energy =-0.4705868E-01-0.197E-03
 d Force = 0.1685707E+00[-0.117E+00, 0.454E+00]  d Ewald  = 0.1686321E+00-0.614E-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     2.800851    1.098746
  FORCE total and by dimension   19.030845    2.233004
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.230492  see above
  kinetic energy EKIN   =        11.845348
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.385144 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1841: real time      0.2256
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135987.74 KBytes
  max/ min on nodes  :       7009.58       4301.53

    ORTHCH:  cpu time      0.2223: real time      0.2237
     LOOP+:  cpu time      8.7536: real time      8.8653


--------------------------------------- Iteration    993(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7873: real time      2.8077
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9130: real time      2.9342

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.5710858E-01  (-0.2103903E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1743838 magnetization 

  free energy =  -0.179817339316E+04  energy without entropy=  -0.179816683615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    993(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2323: real time      0.2340
  RMM-DIIS:  cpu time      1.0177: real time      1.0253
    ORTHCH:  cpu time      0.0553: real time      0.0555
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4295: real time      1.4399

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1489644E-02  (-0.2048047E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1765368 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7412
  0.7412

  free energy =  -0.179817488281E+04  energy without entropy=  -0.179816795702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    993(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2329: real time      0.2345
  RMM-DIIS:  cpu time      1.1857: real time      1.1945
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5989: real time      1.6103

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) :-0.4384906E-03  (-0.4684626E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1749066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5640
  0.5640  0.5640

  free energy =  -0.179817532130E+04  energy without entropy=  -0.179816909274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    993(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2333: real time      0.2358
  RMM-DIIS:  cpu time      0.8636: real time      0.8705
    ORTHCH:  cpu time      0.0565: real time      0.0570
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2243: real time      1.2347

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.1557353E-05  (-0.5397813E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1749066 magnetization 

  free energy =  -0.179817532286E+04  energy without entropy=  -0.179816854554E+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      0.5797: real time      0.5833
    FORCOR:  cpu time      0.1012: 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  =     -1798.17532286 eV

  energy  without entropy=    -1798.16854554  energy(sigma->0) =    -1798.17193420
 
 d Force =-0.5538115E-01[-0.119E+00, 0.835E-02]  d Energy =-0.5516936E-01-0.212E-03
 d Force =-0.3565609E-01[-0.324E+00, 0.252E+00]  d Ewald  =-0.3559054E-01-0.656E-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     2.762255    1.101133
  FORCE total and by dimension   19.072177    2.282049
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.175323  see above
  kinetic energy EKIN   =        11.789963
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.385360 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1825: real time      0.2337
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135981.93 KBytes
  max/ min on nodes  :       7009.13       4297.98

    ORTHCH:  cpu time      0.2230: real time      0.2244
     LOOP+:  cpu time      8.4947: real time      8.6136


--------------------------------------- Iteration    994(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7363: real time      2.7573
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0490: real time      0.0492
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8593: real time      2.8811

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.6520659E-01  (-0.2613831E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1782389 magnetization 

  free energy =  -0.179811011471E+04  energy without entropy=  -0.179810315985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    994(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0663
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.0195: real time      1.0268
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4299: real time      1.4454

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1570475E-02  (-0.2163031E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1774269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7634
  0.7634

  free energy =  -0.179811168518E+04  energy without entropy=  -0.179810488176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    994(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2511: real time      0.2526
  RMM-DIIS:  cpu time      1.2800: real time      1.2889
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7118: real time      1.7232

 eigenvalue-minimisations  :  1765
 total energy-change (2. order) :-0.4436676E-03  (-0.4704316E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1786964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6488
  0.6488  0.6488

  free energy =  -0.179811212885E+04  energy without entropy=  -0.179810495832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    994(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2264: real time      0.2278
  RMM-DIIS:  cpu time      0.8862: real time      0.8925
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2403: real time      1.2489

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) :-0.1131230E-05  (-0.5569280E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1786964 magnetization 

  free energy =  -0.179811212998E+04  energy without entropy=  -0.179810541466E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5787: real time      0.5823
    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  =     -1798.11212998 eV

  energy  without entropy=    -1798.10541466  energy(sigma->0) =    -1798.10877232
 
 d Force =-0.6339508E-01[-0.127E+00, 0.191E-03]  d Energy =-0.6319288E-01-0.202E-03
 d Force =-0.2462369E+00[-0.536E+00, 0.439E-01]  d Ewald  =-0.2461627E+00-0.741E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0743: real time      0.0746


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.735011    1.104881
  FORCE total and by dimension   19.137105    2.320040
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.112130  see above
  kinetic energy EKIN   =        11.726620
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.385510 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1913: real time      0.1991
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135983.09 KBytes
  max/ min on nodes  :       7008.45       4295.16

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.5750: real time      8.6496


--------------------------------------- Iteration    995(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7607: real time      2.7810
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8837: real time      2.9048

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.7238881E-01  (-0.2154407E-02)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.1784425 magnetization 

  free energy =  -0.179803974004E+04  energy without entropy=  -0.179803256794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    995(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0836: real time      0.0841
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2299: real time      0.2315
  RMM-DIIS:  cpu time      1.0161: real time      1.0240
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4502: real time      1.4608

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1553582E-02  (-0.2245368E-02)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.1806753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7408
  0.7408

  free energy =  -0.179804129362E+04  energy without entropy=  -0.179803378581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    995(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1012: real time      0.1026
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2623: real time      0.2644
  RMM-DIIS:  cpu time      1.2263: real time      1.2427
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7098: real time      1.7303

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.4592119E-03  (-0.5035858E-03)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.1787426 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5520
  0.5520  0.5520

  free energy =  -0.179804175283E+04  energy without entropy=  -0.179803505614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    995(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      0.9017: real time      0.9078
    ORTHCH:  cpu time      0.0548: real time      0.0554
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2582: real time      1.2671

 eigenvalue-minimisations  :  1261
 total energy-change (2. order) : 0.4940928E-05  (-0.5629202E-04)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.1787426 magnetization 

  free energy =  -0.179804174789E+04  energy without entropy=  -0.179803438575E+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      0.5811: real time      0.5845
    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  =     -1798.04174789 eV

  energy  without entropy=    -1798.03438575  energy(sigma->0) =    -1798.03806682
 
 d Force =-0.7059845E-01[-0.134E+00,-0.726E-02]  d Energy =-0.7038209E-01-0.216E-03
 d Force =-0.4589250E+00[-0.751E+00,-0.167E+00]  d Ewald  =-0.4588449E+00-0.801E-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     2.713074    1.109365
  FORCE total and by dimension   19.214761    2.351612
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.041748  see above
  kinetic energy EKIN   =        11.656104
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.385644 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1860: real time      0.2485
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135985.41 KBytes
  max/ min on nodes  :       7007.74       4292.47

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.6357: real time      8.7702


--------------------------------------- Iteration    996(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.8346: real time      2.8553
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0088: real time      0.0088
    --------------------------------------------
      LOOP:  cpu time      2.9646: real time      2.9864

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.7848221E-01  (-0.3287260E-02)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.1817833 magnetization 

  free energy =  -0.179796327062E+04  energy without entropy=  -0.179795588212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    996(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0794
    SETDIJ:  cpu time      0.0136: real time      0.0137
    EDDIAG:  cpu time      0.2419: real time      0.2435
  RMM-DIIS:  cpu time      1.0238: real time      1.0315
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4670: real time      1.4773

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1778578E-02  (-0.2510586E-02)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.1796249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7561
  0.7561

  free energy =  -0.179796504920E+04  energy without entropy=  -0.179795827640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    996(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2318: real time      0.2335
  RMM-DIIS:  cpu time      1.1727: real time      1.1886
    ORTHCH:  cpu time      0.0569: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5853: real time      1.6041

 eigenvalue-minimisations  :  1748
 total energy-change (2. order) :-0.4916995E-03  (-0.5229910E-03)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.1832194 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4962
  0.4962  0.4962

  free energy =  -0.179796554090E+04  energy without entropy=  -0.179795753643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    996(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      0.9294: real time      0.9363
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2871: real time      1.2964

 eigenvalue-minimisations  :  1319
 total energy-change (2. order) :-0.7540424E-05  (-0.6983356E-04)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.1832194 magnetization 

  free energy =  -0.179796554844E+04  energy without entropy=  -0.179795844011E+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      0.5778: real time      0.5816
    FORCOR:  cpu time      0.1000: real time      0.1004
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.96554844 eV

  energy  without entropy=    -1797.95844011  energy(sigma->0) =    -1797.96199427
 
 d Force =-0.7641460E-01[-0.139E+00,-0.136E-01]  d Energy =-0.7619945E-01-0.215E-03
 d Force =-0.6669996E+00[-0.960E+00,-0.374E+00]  d Ewald  =-0.6669145E+00-0.850E-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     2.697146    1.114684
  FORCE total and by dimension   19.306896    2.371850
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.965548  see above
  kinetic energy EKIN   =        11.579814
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.385734 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1844: real time      0.2212
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135982.02 KBytes
  max/ min on nodes  :       7011.20       4290.55

    ORTHCH:  cpu time      0.2218: real time      0.2231
     LOOP+:  cpu time      8.6291: real time      8.7360


--------------------------------------- Iteration    997(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7660: real time      2.7858
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8890: real time      2.9098

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.8210331E-01  (-0.2409955E-02)
 number of electron    1200.0000037 magnetization 
 augmentation part      -32.1806417 magnetization 

  free energy =  -0.179788343759E+04  energy without entropy=  -0.179787625264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    997(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0945
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2263: real time      0.2278
  RMM-DIIS:  cpu time      1.0164: real time      1.0234
    ORTHCH:  cpu time      0.0600: real time      0.0603
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4600: real time      1.4707

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1658377E-02  (-0.2603888E-02)
 number of electron    1200.0000037 magnetization 
 augmentation part      -32.1833384 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7501
  0.7501

  free energy =  -0.179788509597E+04  energy without entropy=  -0.179787736555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    997(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2302: real time      0.2318
  RMM-DIIS:  cpu time      1.1664: real time      1.1745
    ORTHCH:  cpu time      0.0549: real time      0.0552
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5757: real time      1.5864

 eigenvalue-minimisations  :  1733
 total energy-change (2. order) :-0.4939837E-03  (-0.5467328E-03)
 number of electron    1200.0000037 magnetization 
 augmentation part      -32.1806365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5208
  0.5208  0.5208

  free energy =  -0.179788558995E+04  energy without entropy=  -0.179787896540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    997(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2300: real time      0.2322
  RMM-DIIS:  cpu time      0.9485: real time      0.9553
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3072: real time      1.3171

 eigenvalue-minimisations  :  1347
 total energy-change (2. order) : 0.2366942E-05  (-0.7025230E-04)
 number of electron    1200.0000037 magnetization 
 augmentation part      -32.1806365 magnetization 

  free energy =  -0.179788558759E+04  energy without entropy=  -0.179787814309E+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      0.5872
    FORCOR:  cpu time      0.1011: real time      0.1014
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.88558759 eV

  energy  without entropy=    -1797.87814309  energy(sigma->0) =    -1797.88186534
 
 d Force =-0.8018257E-01[-0.142E+00,-0.179E-01]  d Energy =-0.7996085E-01-0.222E-03
 d Force =-0.8658821E+00[-0.116E+01,-0.572E+00]  d Ewald  =-0.8657893E+00-0.928E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.711422    1.119956
  FORCE total and by dimension   19.398215    2.388323
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.885588  see above
  kinetic energy EKIN   =        11.499768
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.385819 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1912: real time      0.2006
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135975.56 KBytes
  max/ min on nodes  :       7010.03       4288.38

    ORTHCH:  cpu time      0.2565: real time      0.2579
     LOOP+:  cpu time      8.6081: real time      8.6808


--------------------------------------- Iteration    998(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7746: real time      2.7945
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8989: real time      2.9197

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.8392981E-01  (-0.3147150E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1836871 magnetization 

  free energy =  -0.179780166014E+04  energy without entropy=  -0.179779426447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    998(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      1.0116: real time      1.0186
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4207: real time      1.4304

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1924272E-02  (-0.3013660E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1809250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7642
  0.7642

  free energy =  -0.179780358441E+04  energy without entropy=  -0.179779706800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    998(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2265: real time      0.2280
  RMM-DIIS:  cpu time      1.1757: real time      1.1861
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5826: real time      1.5955

 eigenvalue-minimisations  :  1753
 total energy-change (2. order) :-0.5982725E-03  (-0.6429936E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1853627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4982
  0.5898  0.4066

  free energy =  -0.179780418269E+04  energy without entropy=  -0.179779612959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    998(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2275: real time      0.2291
  RMM-DIIS:  cpu time      0.9863: real time      0.9934
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3415: real time      1.3510

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.4034177E-05  (-0.8283422E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1853627 magnetization 

  free energy =  -0.179780417865E+04  energy without entropy=  -0.179779721820E+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      0.5781: real time      0.5822
    FORCOR:  cpu time      0.1012: 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  =     -1797.80417865 eV

  energy  without entropy=    -1797.79721820  energy(sigma->0) =    -1797.80069842
 
 d Force =-0.8164180E-01[-0.143E+00,-0.200E-01]  d Energy =-0.8140893E-01-0.233E-03
 d Force =-0.1049058E+01[-0.134E+01,-0.755E+00]  d Ewald  =-0.1048961E+01-0.970E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0755


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.729540    1.125351
  FORCE total and by dimension   19.491650    2.393088
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.804179  see above
  kinetic energy EKIN   =        11.418284
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.385895 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.2309: real time      0.2768
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135970.30 KBytes
  max/ min on nodes  :       7014.17       4286.41

    ORTHCH:  cpu time      0.2645: real time      0.2661
     LOOP+:  cpu time      8.6589: real time      8.7685


--------------------------------------- Iteration    999(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0608
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.8050: real time      2.8256
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9280: real time      2.9496

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.8267608E-01  (-0.2876909E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1813076 magnetization 

  free energy =  -0.179772150661E+04  energy without entropy=  -0.179771480781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    999(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0637
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2335: real time      0.2350
  RMM-DIIS:  cpu time      1.0540: real time      1.0614
    ORTHCH:  cpu time      0.0687: real time      0.0691
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4845: real time      1.4958

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1664441E-02  (-0.2953663E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1839117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7777
  0.7777

  free energy =  -0.179772317105E+04  energy without entropy=  -0.179771587037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    999(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.2067: real time      1.2159
    ORTHCH:  cpu time      0.0685: real time      0.0688
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6272: real time      1.6389

 eigenvalue-minimisations  :  1708
 total energy-change (2. order) :-0.5189245E-03  (-0.5765302E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1813583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5534
  0.5534  0.5534

  free energy =  -0.179772368998E+04  energy without entropy=  -0.179771743660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    999(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      1.0014: real time      1.0090
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.3590: real time      1.3691

 eigenvalue-minimisations  :  1393
 total energy-change (2. order) :-0.5144830E-07  (-0.8141930E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1813583 magnetization 

  free energy =  -0.179772369003E+04  energy without entropy=  -0.179771662120E+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      0.5807: real time      0.5842
    FORCOR:  cpu time      0.0995: 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  =     -1797.72369003 eV

  energy  without entropy=    -1797.71662120  energy(sigma->0) =    -1797.72015561
 
 d Force =-0.8071900E-01[-0.142E+00,-0.196E-01]  d Energy =-0.8048862E-01-0.230E-03
 d Force =-0.1211976E+01[-0.151E+01,-0.918E+00]  d Ewald  =-0.1211865E+01-0.111E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: 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     2.709583    1.130236
  FORCE total and by dimension   19.576263    2.391374
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.723690  see above
  kinetic energy EKIN   =        11.337718
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.385972 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1833: real time      0.2145
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135962.45 KBytes
  max/ min on nodes  :       7013.81       4282.83

    ORTHCH:  cpu time      0.2230: real time      0.2251
     LOOP+:  cpu time      8.7276: real time      8.8714


--------------------------------------- Iteration   1000(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.6862: real time      2.7058
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.8103: real time      2.8307

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.7952771E-01  (-0.3184463E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1835990 magnetization 

  free energy =  -0.179764416226E+04  energy without entropy=  -0.179763739648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1000(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0614
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2277: real time      0.2293
  RMM-DIIS:  cpu time      1.0168: real time      1.0239
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4260: real time      1.4358

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1790138E-02  (-0.3073990E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1810265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7661
  0.7661

  free energy =  -0.179764595240E+04  energy without entropy=  -0.179763994347E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1000(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      1.1329: real time      1.1407
    ORTHCH:  cpu time      0.0558: real time      0.0562
       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      1.5402: real time      1.5507

 eigenvalue-minimisations  :  1686
 total energy-change (2. order) :-0.4875241E-03  (-0.5567040E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1843793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5351
  0.5351  0.5351

  free energy =  -0.179764643992E+04  energy without entropy=  -0.179763924332E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1000(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2252: real time      0.2267
  RMM-DIIS:  cpu time      1.0075: real time      1.0148
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3611: real time      1.3707

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.9033407E-05  (-0.8891728E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1843793 magnetization 

  free energy =  -0.179764644896E+04  energy without entropy=  -0.179764013824E+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 -12.9230       2 -13.1939       3 -13.2381       4 -13.0360       5 -13.2136
       6 -13.3727       7 -13.0326       8 -13.2942       9 -13.1627      10 -13.0495
      11 -13.1539      12 -13.2177      13 -12.8090      14 -13.2779      15 -13.1575
      16 -12.3912      17 -13.1812      18 -12.9171      19 -12.3591      20 -13.3365
      21 -13.1975      22 -13.4332      23 -13.5886      24 -13.4636      25 -13.5595
      26 -13.8095      27 -13.3002      28 -12.8669      29 -13.2846      30 -13.0889
      31 -12.3121      32 -12.8310      33 -12.8126      34 -13.9825      35 -12.8728
      36 -12.7471      37 -13.4822      38 -13.3934      39 -13.2635      40 -14.0580
      41 -13.8439      42 -13.5545      43 -13.2589      44 -13.2107      45 -13.2635
      46 -12.9589      47 -13.0413      48 -13.1712      49 -12.3470      50 -12.8866
      51 -12.8795      52 -12.8062      53 -13.2056      54 -13.1491      55 -13.8388
      56 -13.5211      57 -13.2654      58 -13.3649      59 -13.3674      60 -13.3202
      61 -13.1602      62 -13.1954      63 -13.2356      64 -12.9801      65 -13.0737
      66 -13.1603      67 -12.9593      68 -13.0970      69 -13.1392      70 -13.1417
      71 -13.4364      72 -13.1473      73 -13.2774      74 -13.2684      75 -13.1838
      76 -13.0595      77 -13.1117      78 -13.3460      79 -12.8508      80 -13.1633
      81 -13.1304      82 -13.2066      83 -13.2763      84 -13.2929      85 -13.1244
      86 -13.3291      87 -13.2333      88 -13.0512      89 -13.0045      90 -13.3544
      91 -12.7495      92 -12.9375      93 -13.0130      94 -12.4228      95 -12.6024
      96 -13.0804      97 -13.2371      98 -15.0339      99 -13.4842     100 -13.6773
     101 -14.1958     102 -13.7040     103 -13.0762     104 -13.2092     105 -13.3391
     106 -12.9134     107 -13.0948     108 -13.0727     109 -12.1677     110 -12.5097
     111 -13.1562     112 -12.5189     113 -12.9814     114 -13.2842     115 -13.5957
     116 -14.4716     117 -13.4526     118 -13.4298     119 -13.6959     120 -13.4241
     121 -12.9389     122 -13.2007     123 -13.3023     124 -12.9501     125 -12.9888
     126 -13.0274     127 -12.9009     128 -13.1859     129 -13.1566     130 -13.0192
     131 -13.4056     132 -13.4033     133 -13.2675     134 -13.4148     135 -13.3879
     136 -13.1675     137 -13.0624     138 -13.2903     139 -13.1209     140 -13.0862
     141 -13.0695     142 -12.8956     143 -12.8975     144 -13.2196     145 -13.1198
     146 -13.1133     147 -13.1330     148 -13.2889     149 -13.1700     150 -13.3751
     151 -64.4660     152 -64.4897     153 -64.7268     154 -64.5835     155 -64.5919
     156 -64.5686     157 -64.3117     158 -64.5532     159 -64.6387     160 -64.4833
     161 -64.4077     162 -64.4849     163 -64.5176     164 -64.3063     165 -64.5929
     166 -64.0606     167 -64.1544     168 -64.4992     169 -64.3228     170 -64.4635
     171 -64.5811     172 -64.7337     173 -65.4580     174 -64.9751     175 -64.6629
     176 -64.8253     177 -64.8573     178 -64.3795     179 -64.4032     180 -64.5374
     181 -63.9419     182 -64.1458     183 -64.3251     184 -64.0448     185 -63.2237
     186 -64.5408     187 -64.5747     188 -65.2667     189 -64.8019     190 -64.9718
     191 -65.8557     192 -65.0286     193 -64.4118     194 -64.7242     195 -64.6951
     196 -64.3700     197 -64.3630     198 -64.4535     199 -64.1342     200 -64.1693
     201 -64.3734     202 -64.1423     203 -64.4834     204 -64.7451     205 -64.4976
     206 -65.3656     207 -64.8856     208 -64.5795     209 -64.7468     210 -64.7884
     211 -64.4544     212 -64.4732     213 -64.5454     214 -64.3841     215 -64.1990
     216 -64.2560     217 -64.3078     218 -64.2919     219 -64.5207     220 -64.6573
     221 -64.4972     222 -64.7650     223 -64.6664     224 -64.3649     225 -64.6502
     226 -63.9897     227 -64.5460     228 -64.6434     229 -64.0747     230 -64.6529
     231 -64.7146     232 -64.4304     233 -64.6996     234 -64.6933     235 -64.4657
     236 -64.8635     237 -64.5613     238 -64.2114     239 -64.7153     240 -64.6612
     241 -64.0127     242 -64.4416     243 -64.2044     244 -62.8792     245 -64.3189
     246 -64.3290     247 -64.3303     248 -65.0261     249 -64.9672     250 -65.2982
     251 -65.3699     252 -65.1897     253 -64.5774     254 -64.8612     255 -64.5973
     256 -64.4520     257 -64.4468     258 -64.3881     259 -62.6576     260 -63.8916
     261 -64.2042     262 -63.5398     263 -64.1862     264 -64.5166     265 -65.3884
     266 -64.9019     267 -64.7747     268 -64.8741     269 -64.7705     270 -64.6597
     271 -64.3437     272 -64.5820     273 -64.7293     274 -64.2131     275 -64.4319
     276 -64.4633     277 -64.2492     278 -64.4129     279 -64.5076     280 -64.5419
     281 -64.9793     282 -64.6508     283 -64.6175     284 -64.7580     285 -64.6319
     286 -64.5508     287 -64.5583     288 -64.4952     289 -64.4607     290 -64.6098
     291 -64.6612     292 -64.1780     293 -64.5337     294 -64.5096     295 -64.4055
     296 -64.4534     297 -64.5570     298 -64.4971     299 -64.5473     300 -64.3703
 
 
 
 E-fermi :   4.1878     XC(G=0): -10.7311     alpha+bet :-10.7496

 Fermi energy:         4.1877722526

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.4866      2.00000
      2     -13.0136      2.00000
      3     -12.7775      2.00000
      4     -12.7434      2.00000
      5     -12.6862      2.00000
      6     -12.5871      2.00000
      7     -12.4941      2.00000
      8     -12.4495      2.00000
      9     -12.3973      2.00000
     10     -12.3468      2.00000
     11     -12.3380      2.00000
     12     -12.2867      2.00000
     13     -12.1848      2.00000
     14     -12.1733      2.00000
     15     -12.1583      2.00000
     16     -12.1000      2.00000
     17     -12.0477      2.00000
     18     -11.9906      2.00000
     19     -11.9543      2.00000
     20     -11.9397      2.00000
     21     -11.8816      2.00000
     22     -11.8407      2.00000
     23     -11.7860      2.00000
     24     -11.7533      2.00000
     25     -11.7289      2.00000
     26     -11.7028      2.00000
     27     -11.6207      2.00000
     28     -11.6082      2.00000
     29     -11.5506      2.00000
     30     -11.5328      2.00000
     31     -11.5117      2.00000
     32     -11.4715      2.00000
     33     -11.4519      2.00000
     34     -11.3941      2.00000
     35     -11.3922      2.00000
     36     -11.3639      2.00000
     37     -11.3293      2.00000
     38     -11.3272      2.00000
     39     -11.3052      2.00000
     40     -11.2909      2.00000
     41     -11.2714      2.00000
     42     -11.2665      2.00000
     43     -11.2567      2.00000
     44     -11.2264      2.00000
     45     -11.2201      2.00000
     46     -11.1955      2.00000
     47     -11.1895      2.00000
     48     -11.1721      2.00000
     49     -11.1547      2.00000
     50     -11.1461      2.00000
     51     -11.1323      2.00000
     52     -11.1111      2.00000
     53     -11.0977      2.00000
     54     -11.0717      2.00000
     55     -11.0641      2.00000
     56     -11.0390      2.00000
     57     -11.0269      2.00000
     58     -10.9911      2.00000
     59     -10.9849      2.00000
     60     -10.9710      2.00000
     61     -10.9543      2.00000
     62     -10.9427      2.00000
     63     -10.9310      2.00000
     64     -10.9052      2.00000
     65     -10.8943      2.00000
     66     -10.8716      2.00000
     67     -10.8540      2.00000
     68     -10.8355      2.00000
     69     -10.8259      2.00000
     70     -10.8112      2.00000
     71     -10.7991      2.00000
     72     -10.7842      2.00000
     73     -10.7361      2.00000
     74     -10.7121      2.00000
     75     -10.7060      2.00000
     76     -10.6924      2.00000
     77     -10.6757      2.00000
     78     -10.6674      2.00000
     79     -10.6474      2.00000
     80     -10.6207      2.00000
     81     -10.6109      2.00000
     82     -10.5932      2.00000
     83     -10.5762      2.00000
     84     -10.5656      2.00000
     85     -10.5504      2.00000
     86     -10.5339      2.00000
     87     -10.5251      2.00000
     88     -10.5178      2.00000
     89     -10.5056      2.00000
     90     -10.4938      2.00000
     91     -10.4738      2.00000
     92     -10.4615      2.00000
     93     -10.4567      2.00000
     94     -10.4481      2.00000
     95     -10.4373      2.00000
     96     -10.4222      2.00000
     97     -10.4155      2.00000
     98     -10.4084      2.00000
     99     -10.3980      2.00000
    100     -10.3883      2.00000
    101     -10.3748      2.00000
    102     -10.3504      2.00000
    103     -10.3373      2.00000
    104     -10.3134      2.00000
    105     -10.3110      2.00000
    106     -10.3080      2.00000
    107     -10.2985      2.00000
    108     -10.2820      2.00000
    109     -10.2785      2.00000
    110     -10.2692      2.00000
    111     -10.2417      2.00000
    112     -10.2344      2.00000
    113     -10.2296      2.00000
    114     -10.2197      2.00000
    115     -10.2148      2.00000
    116     -10.2008      2.00000
    117     -10.1791      2.00000
    118     -10.1661      2.00000
    119     -10.1465      2.00000
    120     -10.1315      2.00000
    121     -10.1188      2.00000
    122     -10.1167      2.00000
    123     -10.0902      2.00000
    124     -10.0894      2.00000
    125     -10.0681      2.00000
    126     -10.0647      2.00000
    127     -10.0462      2.00000
    128     -10.0373      2.00000
    129     -10.0264      2.00000
    130     -10.0072      2.00000
    131      -9.9987      2.00000
    132      -9.9745      2.00000
    133      -9.9613      2.00000
    134      -9.9466      2.00000
    135      -9.9332      2.00000
    136      -9.9074      2.00000
    137      -9.8950      2.00000
    138      -9.8759      2.00000
    139      -9.8619      2.00000
    140      -9.8305      2.00000
    141      -9.8035      2.00000
    142      -9.7887      2.00000
    143      -9.7787      2.00000
    144      -9.7002      2.00000
    145      -9.6639      2.00000
    146      -9.6169      2.00000
    147      -9.4869      2.00000
    148      -9.1808      2.00000
    149      -8.9592      2.00000
    150      -8.7486      2.00000
    151      -5.0057      2.00000
    152      -4.4624      2.00000
    153      -4.2122      2.00000
    154      -4.0700      2.00000
    155      -4.0038      2.00000
    156      -3.9495      2.00000
    157      -3.8825      2.00000
    158      -3.8316      2.00000
    159      -3.8031      2.00000
    160      -3.7712      2.00000
    161      -3.7443      2.00000
    162      -3.7362      2.00000
    163      -3.6907      2.00000
    164      -3.6782      2.00000
    165      -3.6724      2.00000
    166      -3.6521      2.00000
    167      -3.6180      2.00000
    168      -3.6113      2.00000
    169      -3.5925      2.00000
    170      -3.5737      2.00000
    171      -3.5562      2.00000
    172      -3.5532      2.00000
    173      -3.5311      2.00000
    174      -3.5033      2.00000
    175      -3.4926      2.00000
    176      -3.4816      2.00000
    177      -3.4584      2.00000
    178      -3.4497      2.00000
    179      -3.4406      2.00000
    180      -3.4197      2.00000
    181      -3.3998      2.00000
    182      -3.3950      2.00000
    183      -3.3829      2.00000
    184      -3.3799      2.00000
    185      -3.3626      2.00000
    186      -3.3457      2.00000
    187      -3.3133      2.00000
    188      -3.2959      2.00000
    189      -3.2823      2.00000
    190      -3.2720      2.00000
    191      -3.2653      2.00000
    192      -3.2618      2.00000
    193      -3.2338      2.00000
    194      -3.1997      2.00000
    195      -3.1959      2.00000
    196      -3.1733      2.00000
    197      -3.1670      2.00000
    198      -3.1407      2.00000
    199      -3.1231      2.00000
    200      -3.1058      2.00000
    201      -3.1045      2.00000
    202      -3.0895      2.00000
    203      -3.0864      2.00000
    204      -3.0483      2.00000
    205      -3.0262      2.00000
    206      -3.0101      2.00000
    207      -3.0023      2.00000
    208      -2.9866      2.00000
    209      -2.9733      2.00000
    210      -2.9600      2.00000
    211      -2.9390      2.00000
    212      -2.9298      2.00000
    213      -2.9233      2.00000
    214      -2.9108      2.00000
    215      -2.9015      2.00000
    216      -2.8974      2.00000
    217      -2.8829      2.00000
    218      -2.8714      2.00000
    219      -2.8640      2.00000
    220      -2.8500      2.00000
    221      -2.8417      2.00000
    222      -2.8255      2.00000
    223      -2.8193      2.00000
    224      -2.8181      2.00000
    225      -2.8046      2.00000
    226      -2.7750      2.00000
    227      -2.7689      2.00000
    228      -2.7575      2.00000
    229      -2.7502      2.00000
    230      -2.7009      2.00000
    231      -2.6942      2.00000
    232      -2.6879      2.00000
    233      -2.6769      2.00000
    234      -2.6451      2.00000
    235      -2.6383      2.00000
    236      -2.6128      2.00000
    237      -2.5537      2.00000
    238      -2.5274      2.00000
    239      -2.5190      2.00000
    240      -2.5041      2.00000
    241      -2.4692      2.00000
    242      -2.4611      2.00000
    243      -2.4472      2.00000
    244      -2.4280      2.00000
    245      -2.4173      2.00000
    246      -2.3981      2.00000
    247      -2.3801      2.00000
    248      -2.3486      2.00000
    249      -2.3305      2.00000
    250      -2.3231      2.00000
    251      -2.2921      2.00000
    252      -2.2845      2.00000
    253      -2.2587      2.00000
    254      -2.2487      2.00000
    255      -2.2204      2.00000
    256      -2.2015      2.00000
    257      -2.1997      2.00000
    258      -2.1777      2.00000
    259      -2.1661      2.00000
    260      -2.1512      2.00000
    261      -2.1272      2.00000
    262      -2.1081      2.00000
    263      -2.1050      2.00000
    264      -2.0981      2.00000
    265      -2.0847      2.00000
    266      -2.0797      2.00000
    267      -2.0548      2.00000
    268      -2.0450      2.00000
    269      -2.0036      2.00000
    270      -1.9895      2.00000
    271      -1.9657      2.00000
    272      -1.9508      2.00000
    273      -1.8804      2.00000
    274      -1.8394      2.00000
    275      -1.7646      2.00000
    276      -1.7147      2.00000
    277      -1.6922      2.00000
    278      -1.6635      2.00000
    279      -1.6525      2.00000
    280      -1.6320      2.00000
    281      -1.6278      2.00000
    282      -1.5902      2.00000
    283      -1.5827      2.00000
    284      -1.5511      2.00000
    285      -1.5411      2.00000
    286      -1.5153      2.00000
    287      -1.4914      2.00000
    288      -1.4840      2.00000
    289      -1.4778      2.00000
    290      -1.4607      2.00000
    291      -1.4414      2.00000
    292      -1.4230      2.00000
    293      -1.3985      2.00000
    294      -1.3762      2.00000
    295      -1.3683      2.00000
    296      -1.3465      2.00000
    297      -1.3226      2.00000
    298      -1.3050      2.00000
    299      -1.2758      2.00000
    300      -1.2604      2.00000
    301      -1.1926      2.00000
    302      -1.1621      2.00000
    303      -1.1372      2.00000
    304      -1.1243      2.00000
    305      -1.0864      2.00000
    306      -1.0666      2.00000
    307      -1.0324      2.00000
    308      -0.9884      2.00000
    309      -0.9452      2.00000
    310      -0.8869      2.00000
    311      -0.8496      2.00000
    312      -0.8244      2.00000
    313      -0.8055      2.00000
    314      -0.7886      2.00000
    315      -0.7477      2.00000
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    487       1.2861      2.00000
    488       1.2909      2.00000
    489       1.3063      2.00000
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    573       2.1645      2.00000
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    600       4.1138      1.96366
    601       4.2618      0.03634
    602       4.9624      0.00000
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    720       8.7587      0.00000
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    723       8.8183      0.00000
    724       8.8441      0.00000
    725       8.8747      0.00000
    726       8.8771      0.00000
    727       8.8809      0.00000
    728       8.9056      0.00000
    729       8.9351      0.00000
    730       8.9457      0.00000
    731       8.9871      0.00000
    732       9.0300      0.00000
    733       9.0437      0.00000
    734       9.0538      0.00000
    735       9.1005      0.00000
    736       9.1127      0.00000
    737       9.1378      0.00000
    738       9.1502      0.00000
    739       9.1728      0.00000
    740       9.1858      0.00000
    741       9.2255      0.00000
    742       9.2354      0.00000
    743       9.2783      0.00000
    744       9.2920      0.00000
    745       9.3007      0.00000
    746       9.3052      0.00000
    747       9.3548      0.00000
    748       9.3543      0.00000
    749       9.4024      0.00000
    750       9.4263      0.00000
    751       9.4636      0.00000
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    753       9.5336      0.00000
    754       9.5374      0.00000
    755       9.5490      0.00000
    756       9.6050      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
  5.447   6.500   0.006   0.002  -0.011   0.011   0.004  -0.020
  6.500   7.748   0.008   0.002  -0.013   0.014   0.005  -0.024
  0.006   0.008   1.265  -0.001  -0.001   2.113  -0.002  -0.003
  0.002   0.002  -0.001   1.265   0.001  -0.002   2.113   0.001
 -0.011  -0.013  -0.001   0.001   1.270  -0.003   0.001   2.122
  0.011   0.014   2.113  -0.002  -0.003   3.545  -0.004  -0.005
  0.004   0.005  -0.002   2.113   0.001  -0.004   3.546   0.003
 -0.020  -0.024  -0.003   0.001   2.122  -0.005   0.003   3.562
 -0.004  -0.005  -0.005   0.001   0.009  -0.009   0.001   0.016
 -0.003  -0.004  -0.002   0.004   0.001  -0.003   0.007   0.001
 -0.004  -0.005  -0.003   0.003   0.004  -0.005   0.005   0.007
  0.002   0.003   0.001  -0.004  -0.004   0.001  -0.008  -0.006
  0.007   0.009   0.001  -0.001  -0.006   0.001  -0.001  -0.010
 total augmentation occupancy for first ion, spin component:           1
  7.302  -3.741   0.453  -0.215  -0.293  -0.158   0.080   0.098  -0.038  -0.042  -0.077   0.029   0.034
 -3.741   2.086  -0.289   0.111   0.191   0.098  -0.045  -0.064   0.026   0.025   0.034  -0.017  -0.025
  0.453  -0.289   3.794  -0.145  -0.109  -1.035   0.045   0.037  -0.036  -0.290  -0.032   0.015   0.382
 -0.215   0.111  -0.145   3.350   0.098   0.045  -0.913  -0.031   0.012   0.051   0.443  -0.022  -0.006
 -0.293   0.191  -0.109   0.098   3.976   0.037  -0.031  -1.093   0.505   0.013   0.029  -0.311  -0.044
 -0.158   0.098  -1.035   0.045   0.037   0.299  -0.015  -0.013   0.009   0.077   0.010  -0.004  -0.101
  0.080  -0.045   0.045  -0.913  -0.031  -0.015   0.262   0.010  -0.004  -0.015  -0.117   0.006   0.002
  0.098  -0.064   0.037  -0.031  -1.093  -0.013   0.010   0.318  -0.134  -0.004  -0.009   0.083   0.014
 -0.038   0.026  -0.036   0.012   0.505   0.009  -0.004  -0.134   0.135   0.005   0.005  -0.050  -0.004
 -0.042   0.025  -0.290   0.051   0.013   0.077  -0.015  -0.004   0.005   0.075   0.004  -0.003  -0.036
 -0.077   0.034  -0.032   0.443   0.029   0.010  -0.117  -0.009   0.005   0.004   0.137  -0.001  -0.003
  0.029  -0.017   0.015  -0.022  -0.311  -0.004   0.006   0.083  -0.050  -0.003  -0.001   0.080   0.003
  0.034  -0.025   0.382  -0.006  -0.044  -0.101   0.002   0.014  -0.004  -0.036  -0.003   0.003   0.114


------------------------ 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      0.5779: real time      0.5815
    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

 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
 -----------------------------------------------------------------------------------------------
   -.134E+01 0.114E+02 -.886E+01   0.141E+01 -.106E+02 0.814E+01   0.982E+00 -.160E+01 0.102E+01   0.259E-02 -.514E-02 0.602E-02
   0.103E+02 0.107E+02 0.296E+01   -.949E+01 -.103E+02 -.289E+01   -.143E+01 -.101E+01 0.118E+00   0.533E-03 0.264E-02 0.121E-02
   0.143E+01 0.489E+00 0.355E+01   -.198E+01 -.471E+00 -.297E+01   0.405E-01 0.470E+00 -.844E+00   -.475E-02 0.226E-02 -.467E-02
   -.455E+01 0.408E+01 -.417E+01   0.382E+01 -.423E+01 0.328E+01   0.140E+01 -.601E+00 0.471E+00   -.629E-02 0.436E-02 -.193E-02
   -.346E+01 0.900E+01 0.148E+01   0.254E+01 -.777E+01 -.147E+01   0.578E+00 -.381E+00 -.116E+00   0.287E-02 -.194E-02 0.430E-03
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 -----------------------------------------------------------------------------------------------
   0.769E+01 0.386E+00 -.583E+02   -.287E-12 0.127E-12 -.551E-13   -.772E+01 -.386E+00 0.584E+02   0.140E-01 0.460E-02 -.218E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59229      0.89205      5.16086         1.061064     -0.842096      0.309200
      1.52565      0.87846     10.42933        -0.641040     -0.567372      0.189491
      1.66420      0.85039     15.72127        -0.508965      0.490727     -0.265722
      3.17873      3.75435      5.28363         0.667275     -0.745947     -0.423036
      3.23995      3.54432     10.49471        -0.344539      0.849922     -0.111459
      3.23836      3.62864     15.66851        -0.296718      0.266055      0.614942
      4.74669      6.48492      5.27936        -0.459133      0.404857     -0.703025
      4.77703      6.51307     10.56669         0.260558     -0.664598     -0.070851
      4.89892      6.46207     15.69508        -0.537115     -0.099680      0.892547
      6.45734      9.16845      5.14923         0.265401      0.493046      0.828519
      6.46243      9.24304     10.50730        -0.772109      0.178640      0.539580
      6.26423      9.37274      0.11872         0.524925     -0.896669     -0.610671
      8.20175     11.93094      5.22371        -1.109253     -0.317409      0.271381
      7.99170     12.00432     10.55651         0.446434      0.001466     -0.396176
      8.05018     12.02928     15.67582        -0.837839     -0.015876      0.296571
      3.38173     -1.73334      5.16298        -0.875012     -1.167233     -0.582800
      3.20932     -1.89368     10.54977         0.469877     -0.318137     -0.687248
      3.21960     -1.98831      0.04469         0.826854     -0.226841     -0.702087
      4.78703      1.00137      5.05242         0.665600      1.322217      1.344064
      4.68247      0.71829     10.50907         0.443956      0.559515     -0.351100
      4.82549      0.94678     15.66761        -0.673232     -1.300125      0.935515
      6.48304      3.89323      5.22614        -1.997430     -1.587915     -0.735000
      6.26427      3.62546     10.57677         0.908178      0.850038     -1.203324
      6.44384      3.59652     15.67517        -0.663710      1.384187      0.322564
      8.15645      6.46598      5.16185        -1.103952      1.684524      0.378573
      8.02645      6.52006     10.44991         0.106932     -0.712641     -0.127025
      7.93939      6.43125     15.72160        -0.278596      2.233003      0.568226
      9.80203      9.29040      5.20457        -1.243893      0.213852      0.174746
      9.61811      9.26006     10.44003         0.558860      0.427354      0.471395
      9.65922      9.22577      0.04043         0.434042      0.034932     -0.838524
      4.95119     -4.56823      5.15979         0.174479      0.689054      0.136319
      4.85184     -4.71699     10.42190         0.152190      0.586715      0.449741
      4.89082     -4.78539      0.01892        -0.421035      0.613181     -0.086919
      6.22595      1.97318      7.90454        -0.353714     -1.720123     -0.596564
      6.39677     -1.94356     10.45203         0.266556     -0.335460     -1.110016
      6.40762     -1.86085      0.08110        -0.008974     -0.826752     -0.214779
      8.01497      1.16073      4.89149        -0.138166     -1.592883      0.138645
      7.98736      0.73154     10.51862        -0.759215     -0.437797      0.313068
      8.01271      0.98103     15.71426         0.891444     -0.877794      0.924288
      9.63364      4.04459      5.23797         1.869935     -1.071083     -0.744888
      9.79012      3.72344     10.69933         0.044815      0.477179     -0.879118
      9.60258      3.63390     15.65410         1.377629     -0.197068      0.185379
     11.39958      6.58484      5.19624        -0.992634     -0.046777      0.647177
     11.23157      6.55920     10.50003         0.347190     -0.652842     -0.810335
     11.13985      6.45785     15.71196         0.756373     -0.002332      0.828339
      6.43039     -7.37741      5.30399         0.912759     -0.476649     -0.443384
      6.47283     -7.38865     10.43942         0.082855     -0.594731      0.170129
      6.43845     -7.54393     15.67510        -0.936419      0.925646      0.422919
      8.04741     -4.52438      5.27717        -1.218220      0.066014     -0.418132
      8.11492     -4.72719     10.51474        -0.551405      0.253409     -0.393636
      8.05139     -4.74272      0.06459        -0.335262      0.490966     -0.635904
      9.67309     -1.66093      5.10540        -0.641858     -0.918139      0.308807
      9.55623     -1.88034     10.40717        -0.959263      0.143608      0.039581
      9.53162     -1.93065     15.68500        -0.326597      1.044998      1.106037
     11.57181      0.77443      5.20680         0.612338      0.014259     -1.508835
     11.31025      0.80416     10.44186        -0.796631      1.442753      0.239860
     11.20319      0.89685     15.61497         0.383944      0.257343      1.081713
     12.85168      3.72678      5.15082         1.023342     -0.241109      0.351493
     12.93851      3.77138     10.67554        -0.568259     -0.443138     -1.726669
     12.96225      3.55719     15.65359        -0.794871      0.688230      0.429025
      8.04087    -10.24769      5.20893        -0.336726      0.576239      0.008054
      8.09570    -10.20130     10.42981        -0.701639     -0.229211      0.641249
      8.03831    -10.21734      0.00612         0.588942     -1.245818      0.468239
      9.59632     -7.37240      5.05685         0.711673      0.024532      1.531617
      9.73661     -7.57675     10.55286        -0.486452      0.951438      0.623231
      9.67585     -7.53186      0.12662        -0.093406      0.576583     -0.763697
     11.18236     -4.59960      5.33979         0.917865     -0.253595     -0.679008
     11.17346     -4.70164     10.41672         0.612485     -0.033274     -0.001983
     11.12385     -4.59970     15.70672         0.823768     -0.579701      0.372157
     13.03985     -2.02433      5.31622        -0.662342      1.053911     -0.498636
     12.68985     -1.94861     10.56940         1.463829     -0.276515     -1.178571
     12.68339     -1.85672     15.68065         1.723170     -0.192358     -0.937562
     14.68455      0.77512      5.26777        -1.114221      0.457467      0.218944
     14.42687      0.98262     10.52837         0.368829     -0.642372     -1.165710
     14.52126      0.77812     15.67921        -0.215141      0.483939     -0.170977
      1.56917     -1.02864      2.48431         1.400518      0.753572      1.480777
      1.63851     -0.94086      7.87272        -0.163213     -0.527679     -0.651007
      1.61968     -0.89304     13.13934         0.031195     -0.796083      0.035085
      3.15675      1.85641      2.55352         0.568952     -0.755368      1.078078
      3.19397      1.85488      7.77870        -0.251605      0.157019      0.647375
      3.12421      1.84649     13.04553         1.370345      0.302249     -0.377439
      4.77981      4.59064      2.56683         0.148803      0.655359      0.390140
      4.70694      4.64550      7.85656        -1.221151      1.993041      1.249841
      4.84806      4.63954     13.08595        -0.535000     -0.738585      0.323638
      6.35803      7.33993      2.68538         0.060871      0.239592     -0.498743
      6.31928      7.47381      7.89765         0.695421     -1.011413     -0.398865
      6.45660      7.47482     13.13214        -0.384374     -0.533596     -0.479731
      8.05692     10.18381      2.55549         0.139029     -0.682203      0.407573
      8.16945     10.16111      7.91451        -0.838056      0.147515     -1.556048
      8.08849     10.11902     13.33301        -0.479202      0.242570     -2.378662
      3.31926     -3.71802      2.63189         0.117974     -0.483533     -0.140855
      3.27173     -3.74948      7.83476        -0.322404      0.093234     -0.520888
      3.29177     -3.76746     13.05130        -0.609333     -0.085005      0.615064
      4.98683     -0.90462      2.66095        -1.067621     -0.360129     -0.944176
      4.81293     -0.94611      7.64718         1.070467     -0.501834      0.038589
      4.89361     -1.00011     13.20078        -1.010621      0.377558     -0.249713
      6.42830      1.91986      2.40698        -0.144885     -0.994822      2.139905
      8.56865      2.66704      8.73434         0.800829     -1.516231      0.741854
      6.44354      1.75200     13.04555        -1.022267      0.736786      0.335499
      8.15897      4.60895      2.44505        -1.201400      0.339725      0.648007
      7.78230      4.72474      7.74139         0.644425      1.858006      0.446657
      7.96001      4.59065     13.18281         0.601449      0.356979     -0.678860
      9.59102      7.48309      2.59684         0.543586     -0.088287      0.041557
      9.65540      7.41081      7.81191        -0.028419     -0.391992     -0.033565
      9.61563      7.38293     13.06804        -0.335486      0.360555      0.549188
      4.78748     -6.64445      2.69642         0.572097      1.617796     -1.577742
      4.79895     -6.60137      7.81813         0.398078      0.990568      0.746401
      4.77843     -6.57235     13.07413         0.032741      0.147348      0.082768
      6.41703     -3.72095      2.64361         0.472218     -0.195581     -0.233474
      6.33824     -3.65030      7.69698         0.807164     -0.159827      1.264057
      6.49569     -3.83566     13.11681        -0.507843      0.764006      0.335652
      8.05244     -0.86542      2.71392        -0.371752     -0.175389     -1.252266
      7.92671     -0.82551      7.50302        -1.007963     -1.289766      1.167217
      7.86557     -0.88772     13.23265         1.005044     -0.966195     -0.827311
      9.76829      1.90621      2.62001         0.181696     -0.773941     -0.176483
      9.79520      1.81620      6.67792         0.001813     -0.367540      0.680411
      9.68066      1.80401     12.99537        -0.520288      0.194428      0.414479
     11.34709      4.60928      2.52727        -0.031598      0.688164      0.128804
     11.24342      4.61345      7.90366         0.052029     -0.304740      0.731800
     11.17943      4.64128     13.23331         1.280989      0.385335     -0.713245
      6.44801     -9.19026      2.57263         0.368999     -1.151629      0.347480
      6.32813     -9.41636      7.87304         0.544732      0.622052     -0.217085
      6.41138     -9.26094     13.07105         1.016262     -0.111256      0.070287
      8.01256     -6.42275      2.67157        -0.256816     -0.727399     -0.523782
      8.08321     -6.57683      7.91029        -0.685221      0.260951     -0.708914
      8.09624     -6.51857     13.15509        -0.141448     -0.984825      0.124116
      9.59056     -3.66628      2.68158         0.531031      0.368159     -0.506039
      9.47269     -3.64981      7.72037         1.185160     -0.100423      1.070266
      9.72247     -3.67250     12.97517        -1.390850     -1.478131      1.285084
     11.30477     -0.93789      2.52248        -1.084685      0.320874      0.070535
     11.14956     -0.94099      7.84101         1.174698     -1.777686      0.047214
     11.05791     -1.00842     13.05642         1.187583      0.426647      0.852830
     13.03994      1.79302      2.56352        -1.482576      0.469942      0.226185
     12.81823      1.76651      7.86480         1.814402      1.031777      0.153340
     12.83583      1.73439     13.05662         0.710496      0.601659      0.331944
      8.02521    -12.12903      2.54846         0.367300      0.108468      0.427618
      8.05837    -12.10872      7.84188        -0.745315      0.259599     -0.134306
      8.06136    -12.03770     13.11422        -0.526275     -0.360760     -0.171371
      9.65658     -9.40041      2.68412        -0.374432      0.938512     -0.358043
      9.58624     -9.28861      7.90148        -0.017466      0.434325     -0.443306
      9.66576     -9.36885     13.17989         0.223250      1.371199     -0.602597
     11.18879     -6.46361      2.54002         0.922608     -0.288069      0.720533
     11.16678     -6.53165      7.91377        -0.040379      0.237107     -0.506775
     11.30254     -6.54176     13.27818        -0.717361      0.107450     -1.074749
     12.81691     -3.69198      2.61977        -0.316546     -0.919291      0.074365
     12.94954     -3.83350      7.90596        -0.766688      0.121039     -0.235222
     12.81031     -3.72902     13.09300         0.265086     -0.992496     -0.261433
     14.47600     -1.06296      2.63413         0.015350      0.269115     -0.700981
     14.47050     -1.12834      8.01494         0.498489      1.244724     -0.890659
     14.47514     -1.03122     12.99683        -0.137875      0.345936      0.992693
      1.60371      0.91780      1.93007        -0.366578     -0.849107     -0.102880
      1.60132      0.94310      7.18845        -0.099036     -0.805839     -0.322244
      1.58981      0.93680     12.40319        -0.895677     -0.561225      0.146629
      3.17130      3.66385      1.95690         0.524754      0.558389     -1.058900
      3.13835      3.77001      7.26045        -0.113040     -1.088517     -0.498505
      3.21768      3.72573     12.44081         0.290021     -0.572381      0.322164
      4.76844      6.47571      1.96444         0.145171     -0.318650     -0.375052
      4.72108      6.53825      7.23331         0.677260     -0.532812      0.269489
      4.83661      6.46847     12.53198         0.141761      0.756443     -0.167707
      6.37681      9.23627      2.05036         0.086216      0.186125     -0.023501
      6.54913      9.22112      7.19626        -0.776165      0.862161     -0.249918
      6.39866      9.28782     12.46907         0.834367      0.476239      0.406660
      8.03685     12.00088      1.91488        -0.609861      0.246109     -0.284660
      8.06857     11.99570      7.20662         0.092156      0.311133      0.615186
      8.10012     11.97927     12.51195        -0.298939      0.081535      0.407461
      3.28964     -1.89228      1.96106        -0.114081      0.331213      0.298841
      3.19848     -1.91888      7.09764        -0.347394      0.550693      0.918817
      3.24935     -1.85431     12.54922        -0.282554     -0.206489     -0.777545
      4.78530      0.96415      1.95410         0.823234      0.031833     -1.128281
      4.77965      0.97924      7.11429         0.320199     -0.108720      0.023740
      4.76440      0.89342     12.48118         0.489004     -0.529838     -0.249778
      6.43531      3.72673      1.90580         0.471428      1.150473     -0.317004
      6.20805      3.79201      7.19583         2.139430     -0.862039     -0.701122
      6.43104      3.64505     12.45367        -0.058940      0.008984      1.119760
      8.02175      6.50829      1.95941        -0.312739     -0.314385      0.133781
      8.02102      6.51106      7.18540        -0.427894      0.091221     -0.397478
      7.99391      6.40403     12.40038         0.156326      0.390273      0.571372
      9.73894      9.31352      1.94249        -0.642843     -0.106032      0.736169
      9.69271      9.21449      7.17644         0.477544      0.578762      0.176330
      9.66119      9.25461     12.42855        -0.247419     -0.069958      0.417903
      4.89852     -4.76915      1.97538        -0.846700      0.283040     -0.020564
      4.81083     -4.72800      7.14328        -0.173783     -0.313778      0.372254
      4.85459     -4.73353     12.43356         0.143566      0.381001     -0.188268
      6.53739     -1.88160      1.98144        -0.541993      0.565028      0.269565
      6.39163     -1.90107      6.95126        -0.139035      1.211619      1.072607
      6.41596     -1.89965     12.41958         0.053539     -0.505101      0.564746
      8.13392      1.02065      1.99365        -0.649609      0.093210     -0.388029
      8.14135      1.14470      7.38368        -1.406992      0.664562     -0.331895
      8.04960      0.89874     12.48010        -0.312154     -0.520109     -0.317965
      9.76176      3.68319      1.88864        -0.551674      0.228157      0.188629
      9.51933      3.68216      7.21967         0.545301      0.830970      0.419140
      9.63947      3.72007     12.56027        -0.705890     -0.169076      0.860363
     11.18765      6.53213      2.02573         0.321424     -1.149767     -1.113503
     11.23527      6.41221      7.22626        -0.134807      0.324216     -0.763183
     11.17744      6.46130     12.40024         0.552362     -0.336315      1.399559
      6.42627     -7.40364      1.91364         0.138913      0.178446      0.081960
      6.39919     -7.53370      7.24329         0.479797      0.147766      0.399455
      6.42930     -7.40770     12.39741         0.233312     -0.370468      0.920928
      8.07091     -4.63124      1.97975        -0.021547      0.033514     -0.028889
      7.94181     -4.71713      7.25066         0.372304      0.167719     -0.408640
      8.09738     -4.73456     12.49417         0.289962      0.909453     -0.466580
      9.58380     -1.77238      1.96180         1.103239     -1.090885     -0.325457
      9.59431     -1.74913      7.10774         0.030572     -0.646111     -0.287733
      9.46809     -1.86908     12.44170         0.031704      0.696099     -0.711803
     11.30372      0.94226      1.90063         0.524034      0.157064      0.228881
     11.32680      0.82280      7.17950        -0.235877      0.460752     -0.930705
     11.23977      0.83599     12.42015         0.206985     -0.026660     -0.315723
     12.97099      3.68458      1.90805        -0.298552     -0.251837      0.189237
     12.76673      3.64732      7.15880        -0.031398     -0.490797      0.068559
     12.85002      3.70336     12.58399        -0.500881     -0.523612      0.069956
      8.01937    -10.24637      2.00421         0.110450      0.018251     -0.502692
      8.00636    -10.20519      7.18426        -0.304704     -0.806954      0.420317
      8.09467    -10.17963     12.43402        -1.148728     -0.627611     -0.061505
      9.61960     -7.48273      2.05674        -0.530104     -0.319781      0.267985
      9.64931     -7.45861      7.15216        -0.436496     -0.225227     -0.123101
      9.70149     -7.46943     12.54100         0.124154     -0.371083     -0.003368
     11.19322     -4.62922      1.94351         0.041233      0.806732      0.031671
     11.20692     -4.66675      7.31001        -0.014134      0.654971     -0.332447
     11.23429     -4.71677     12.39268         0.486003     -0.013124      0.652806
     12.82082     -1.90197      1.84703         0.966610      0.107387      1.146513
     12.88502     -1.98164      7.26226        -0.758688      0.682019      0.242006
     12.74572     -1.90260     12.50190         0.074462      0.645005     -0.198868
     14.53592      0.79565      1.93033         0.122321     -0.241165     -0.260891
     14.49133      0.82589      7.27250        -0.166019     -0.310455     -0.161196
     14.50400      0.88608     12.44692        -0.051444      0.164360      0.474528
      1.59246     -1.01244      4.53485         0.848974      0.952343     -0.581332
      1.58651     -1.03041      9.85384        -0.497766      0.462572      0.121422
      1.64204     -1.02520     15.14670        -0.259736      0.518348     -0.916736
      3.14548      1.90306      4.53250        -0.160288      0.881376      0.333041
      3.11397      1.73432      9.81999         1.307589      0.306119     -0.582803
      3.23356      1.79173     14.94644        -0.489175      0.298047      1.450892
      4.81327      4.65211      4.55774        -0.346801      0.136697      0.312446
      4.75545      4.63137      9.85331         0.462475     -0.126393      0.105707
      4.84816      4.56944     15.05196         0.146740      0.349927      0.123908
      6.40152      7.29839      4.63813         0.879571      0.040486     -0.195015
      6.39171      7.38651      9.88530         0.189066     -0.262698     -0.558724
      6.38747      7.54111     15.06497         0.511578     -1.026198      0.550590
      8.08429     10.07658      4.52217         0.286175      0.324623      0.378518
      7.99593     10.15178      9.81014         0.584343      0.540600      0.824155
      7.97569     10.12029     15.23294         0.433219      0.358379     -0.133038
      3.27888     -3.70680      4.59479         0.527830      0.775421     -0.392704
      3.22092     -3.76357      9.80291        -0.278710      0.087167      0.579732
      3.26402     -3.85487     15.03386        -0.494341      0.417020      0.385532
      4.74954     -0.69001      4.46107        -0.008297     -1.643356      0.486693
      4.81496     -1.02113      9.66585        -0.536039     -0.156984      1.230725
      4.82979     -0.96475     15.15653        -0.484602      0.180100     -0.423983
      6.41095      2.03834      4.59210        -0.361807      0.579582     -1.153229
      6.33896      1.80151      9.93224         0.435605     -0.119155     -1.084438
      6.42347      1.79880     15.05589         0.118605      0.355713     -0.896710
      8.05641      4.63499      4.48087        -0.060119      1.030043     -0.461017
      8.05010      4.49310      9.74017        -0.291677     -0.783433      0.332797
      8.03220      4.64250     15.15919        -0.497952     -1.316437     -1.130537
      9.74093      7.45926      4.55317        -0.320985     -0.772472      0.405272
      9.63027      7.41151      9.77091        -0.290771     -0.212288      0.415566
      9.50885      7.36652     15.09692         0.882121      0.036674     -0.827256
      4.90293     -6.44686      4.58428        -0.339427     -0.478436      0.634142
      4.82659     -6.56606      9.85623        -0.399709      0.076526     -1.005730
      4.72456     -6.60930     15.04256         0.921732     -0.461929      0.057008
      6.50944     -3.71508      4.49031        -0.223969     -0.424207      1.262853
      6.49851     -3.85061      9.88384        -0.616363      0.861479     -0.894282
      6.48009     -3.74455     15.15259        -0.423540     -0.297699     -0.910876
      8.08901     -0.70190      4.55734         0.938650      0.497138      1.573240
      7.95699     -0.99436      9.65021         0.260340      0.177440      0.488462
      7.92446     -0.85892     15.16038         0.870534     -0.729089     -0.479396
      9.85452      2.09763      4.67892        -0.271676     -0.727234      0.321630
      9.56612      1.79743     10.14176         0.759822      1.117343     -0.619177
      9.60575      1.78968     14.96305         0.127118      0.793583      0.256058
     11.30494      4.75930      4.55694        -0.152580     -0.728768     -0.367252
     11.32755      4.66078      9.93074        -0.688211     -0.389070     -0.734475
     11.28572      4.54847     15.14894        -0.348663      0.267934      0.146668
      6.44918     -9.22526      4.53288        -0.245290     -0.426100      0.737673
      6.42111     -9.28439      9.84924         0.419767     -0.348880      0.065326
      6.46523     -9.38082     15.04455        -0.329860      0.320734     -0.314042
      8.00296     -6.38726      4.60780         0.136200     -0.903407      0.177710
      8.14965     -6.58335      9.86864         0.014919     -0.179247     -0.000543
      8.05730     -6.59588     15.15422         0.215239     -0.023169     -0.582137
      9.64602     -3.62605      4.63613         0.463023      0.535366      0.103272
      9.62633     -3.70711      9.76208         0.064635     -0.244355      0.049624
      9.54423     -3.72578     15.00596         0.500094     -0.291127     -0.420876
     11.41011     -0.99242      4.48026         0.546370     -0.033250      0.805874
     11.17892     -0.96820      9.78949         0.293417     -0.548717      0.161825
     11.12167     -0.94639     15.06452        -0.342683     -0.204551     -0.821680
     13.05209      1.83037      4.56839         0.029033     -0.043030     -0.121837
     12.80026      1.90058      9.83985         0.354850     -0.063711      0.334628
     12.88223      1.73200     15.00735         0.014127     -0.170426      0.431492
      8.10882    -12.09670      4.55191        -0.895699      0.177088     -0.289179
      7.99392    -12.05964      9.80547         0.021435     -0.357542      0.327908
      8.05790    -12.13639     15.08349         0.236088      0.204301      0.060558
      9.67194     -9.27989      4.63744        -0.760979      0.074810     -0.499095
      9.74278     -9.37407      9.88049        -0.471761     -0.042740     -0.777849
      9.66712     -9.34176     15.12351         0.220536     -0.248649      0.082971
     11.26338     -6.40676      4.53460        -0.279022     -0.626383      0.356570
     11.26151     -6.57647      9.86266        -0.366098      0.278922     -0.008181
     11.30370     -6.54623     15.23457        -0.891311      0.353893     -0.603580
     12.89708     -3.78444      4.57591        -0.377501     -0.374572      0.413397
     12.86936     -3.83415      9.88651        -0.224473      0.717244     -0.168984
     12.76864     -3.70855     15.03225        -0.261268     -0.108118      0.574063
     14.60705     -1.07201      4.56833        -0.446310      0.252183      0.512543
     14.41010     -0.97052      9.98210        -0.321735     -0.157982     -0.098018
     14.43699     -1.03725     15.02653        -0.120403     -0.278661     -0.383200
 -----------------------------------------------------------------------------------
    total drift:                               -0.012883      0.004750      0.033490


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.64644896 eV

  energy  without entropy=    -1797.64013824  energy(sigma->0) =    -1797.64329360
 
 d Force =-0.7752169E-01[-0.138E+00,-0.169E-01]  d Energy =-0.7724107E-01-0.281E-03
 d Force =-0.1348752E+01[-0.164E+01,-0.106E+01]  d Ewald  =-0.1348644E+01-0.109E-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     2.655452    1.134547
  FORCE total and by dimension   19.650928    2.378662
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         771679514                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.646449  see above
  kinetic energy EKIN   =        11.260350
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1786.386099 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   300.154
 mean temperature <T/S>/<1/S>  :   300.154

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1951: real time      0.2107
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135966.07 KBytes
  max/ min on nodes  :       7012.43       4281.14

    ORTHCH:  cpu time      0.2216: real time      0.2230
    POTLOK:  cpu time      0.0714: real time      0.0719
    EDDIAG:  cpu time      0.2256: real time      0.2270
     LOOP+:  cpu time      8.7803: real time      8.8596
    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):     8742.846
                            User time (sec):     8730.320
                          System time (sec):       12.526
                         Elapsed time (sec):     8847.450
  
                   Maximum memory used (kb):      655388.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      3725002
                          Major page faults:            0
                 Voluntary context switches:        19440
